Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian09/gcc/A.02/l1.exe /local/Gau-42025.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian09/gcc/A.02/l1.exe PID= 42026. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 28-Oct-2015 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %rwf=FM137.rwf %NoSave %chk=FM137.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solv ent=water) geom=(nocrowd) NoSymm ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=1,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,7=6,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110,12=1,15=1/2; 99//99; 2/9=110,12=1,15=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110,12=1,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- FM137 ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 1.36189 -0.10011 -0.248 C 2.46357 -1.13281 -0.20777 C 3.62175 -0.61004 0.66399 H 3.34359 -0.72176 1.71726 H 4.47979 -1.26469 0.49166 C 3.98422 0.85044 0.40446 H 4.80121 1.14466 1.06828 H 4.35322 0.99045 -0.61598 C 2.91693 -1.4039 -1.66044 H 3.63779 -2.22447 -1.65465 H 3.39607 -0.53639 -2.11285 H 2.06524 -1.69535 -2.27766 C 1.91137 -2.43109 0.39736 H 2.7238 -3.15929 0.43613 H 1.10951 -2.85633 -0.20635 H 1.56052 -2.27714 1.41939 C 1.54725 1.39634 -0.20338 C 2.76711 1.73177 0.6749 H 2.48003 1.62705 1.72662 H 3.00198 2.78696 0.51394 C 1.73136 1.90182 -1.65393 H 1.74464 2.99391 -1.64336 H 2.66441 1.55695 -2.09868 H 0.90038 1.5729 -2.28047 C 0.2875 2.03837 0.39522 H 0.4658 3.11135 0.48891 H -0.58301 1.89714 -0.24567 H 0.07507 1.6376 1.38745 O 0.22586 -0.51161 -0.68943 H -0.5849 -0.77143 0.12398 C -1.54871 -1.08611 1.07116 H -1.40429 -2.16578 1.00697 O -1.11599 -0.49449 2.20528 H -0.50841 -1.0669 2.69286 C -2.80042 -0.49036 0.4004 H -3.01192 -1.02726 -0.50065 H -3.63391 -0.56942 1.0667 H -2.62512 0.53953 0.16912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5086 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.2864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.541 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5457 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5351 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.527 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5268 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0917 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5401 calculate D2E/DX2 analytically ! ! R20 R(17,21) 1.5471 calculate D2E/DX2 analytically ! ! R21 R(17,25) 1.5354 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0952 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0922 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0896 calculate D2E/DX2 analytically ! ! R26 R(21,24) 1.0914 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.0902 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.091 calculate D2E/DX2 analytically ! ! R30 R(29,30) 1.1775 calculate D2E/DX2 analytically ! ! R31 R(30,31) 1.3875 calculate D2E/DX2 analytically ! ! R32 R(31,32) 1.0912 calculate D2E/DX2 analytically ! ! R33 R(31,33) 1.3504 calculate D2E/DX2 analytically ! ! R34 R(31,35) 1.54 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9667 calculate D2E/DX2 analytically ! ! R36 R(35,36) 1.07 calculate D2E/DX2 analytically ! ! R37 R(35,37) 1.07 calculate D2E/DX2 analytically ! ! R38 R(35,38) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 125.9989 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 115.7551 calculate D2E/DX2 analytically ! ! A3 A(17,1,29) 115.8481 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.3467 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.9855 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 109.0461 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 111.7595 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5281 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 109.1252 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.5773 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 107.3167 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 113.9996 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 106.8554 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.7435 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 111.0844 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 109.3696 calculate D2E/DX2 analytically ! ! A17 A(3,6,8) 111.1591 calculate D2E/DX2 analytically ! ! A18 A(3,6,18) 109.4362 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 106.2543 calculate D2E/DX2 analytically ! ! A20 A(7,6,18) 109.4441 calculate D2E/DX2 analytically ! ! A21 A(8,6,18) 111.1111 calculate D2E/DX2 analytically ! ! A22 A(2,9,10) 108.684 calculate D2E/DX2 analytically ! ! A23 A(2,9,11) 112.31 calculate D2E/DX2 analytically ! ! A24 A(2,9,12) 110.4523 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 108.0693 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 108.5043 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 108.7232 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 108.0846 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 112.0993 calculate D2E/DX2 analytically ! ! A30 A(2,13,16) 111.4348 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 107.8716 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 107.4593 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.7034 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 109.2831 calculate D2E/DX2 analytically ! ! A35 A(1,17,21) 108.1197 calculate D2E/DX2 analytically ! ! A36 A(1,17,25) 108.9964 calculate D2E/DX2 analytically ! ! A37 A(18,17,21) 111.6705 calculate D2E/DX2 analytically ! ! A38 A(18,17,25) 109.6612 calculate D2E/DX2 analytically ! ! A39 A(21,17,25) 109.0596 calculate D2E/DX2 analytically ! ! A40 A(6,18,17) 113.8699 calculate D2E/DX2 analytically ! ! A41 A(6,18,19) 108.8956 calculate D2E/DX2 analytically ! ! A42 A(6,18,20) 111.0939 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 108.6134 calculate D2E/DX2 analytically ! ! A44 A(17,18,20) 107.2478 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 106.8622 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.6065 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 112.4073 calculate D2E/DX2 analytically ! ! A48 A(17,21,24) 110.4359 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 108.0586 calculate D2E/DX2 analytically ! ! A50 A(22,21,24) 108.4292 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 108.7992 calculate D2E/DX2 analytically ! ! A52 A(17,25,26) 108.0852 calculate D2E/DX2 analytically ! ! A53 A(17,25,27) 111.8255 calculate D2E/DX2 analytically ! ! A54 A(17,25,28) 111.1445 calculate D2E/DX2 analytically ! ! A55 A(26,25,27) 107.9503 calculate D2E/DX2 analytically ! ! A56 A(26,25,28) 108.3478 calculate D2E/DX2 analytically ! ! A57 A(27,25,28) 109.3655 calculate D2E/DX2 analytically ! ! A58 A(1,29,30) 116.2068 calculate D2E/DX2 analytically ! ! A59 A(30,31,32) 95.2962 calculate D2E/DX2 analytically ! ! A60 A(30,31,33) 104.5595 calculate D2E/DX2 analytically ! ! A61 A(30,31,35) 100.3424 calculate D2E/DX2 analytically ! ! A62 A(32,31,33) 116.1354 calculate D2E/DX2 analytically ! ! A63 A(32,31,35) 117.6924 calculate D2E/DX2 analytically ! ! A64 A(33,31,35) 117.1793 calculate D2E/DX2 analytically ! ! A65 A(31,33,34) 111.4432 calculate D2E/DX2 analytically ! ! A66 A(31,35,36) 109.4712 calculate D2E/DX2 analytically ! ! A67 A(31,35,37) 109.4712 calculate D2E/DX2 analytically ! ! A68 A(31,35,38) 109.4712 calculate D2E/DX2 analytically ! ! A69 A(36,35,37) 109.4713 calculate D2E/DX2 analytically ! ! A70 A(36,35,38) 109.4712 calculate D2E/DX2 analytically ! ! A71 A(37,35,38) 109.4712 calculate D2E/DX2 analytically ! ! A72 L(29,30,31,35,-1) 179.6411 calculate D2E/DX2 analytically ! ! A73 L(29,30,31,35,-2) 179.1448 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 32.9814 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,9) -88.8261 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,13) 152.7174 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) -165.4232 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,9) 72.7693 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,13) -45.6872 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -33.3271 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,21) 88.4163 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,25) -153.1572 calculate D2E/DX2 analytically ! ! D10 D(29,1,17,18) 165.0925 calculate D2E/DX2 analytically ! ! D11 D(29,1,17,21) -73.1641 calculate D2E/DX2 analytically ! ! D12 D(29,1,17,25) 45.2624 calculate D2E/DX2 analytically ! ! D13 D(2,1,29,30) 100.0511 calculate D2E/DX2 analytically ! ! D14 D(17,1,29,30) -96.4376 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 77.3781 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,5) -167.458 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) -44.002 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -163.1164 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,5) -47.9524 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,6) 75.5035 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) -42.0609 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,5) 73.1031 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,6) -163.441 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,10) -174.0567 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,11) 66.4266 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,12) -55.1301 calculate D2E/DX2 analytically ! ! D27 D(3,2,9,10) 65.6382 calculate D2E/DX2 analytically ! ! D28 D(3,2,9,11) -53.8785 calculate D2E/DX2 analytically ! ! D29 D(3,2,9,12) -175.4353 calculate D2E/DX2 analytically ! ! D30 D(13,2,9,10) -55.6508 calculate D2E/DX2 analytically ! ! D31 D(13,2,9,11) -175.1676 calculate D2E/DX2 analytically ! ! D32 D(13,2,9,12) 63.2757 calculate D2E/DX2 analytically ! ! D33 D(1,2,13,14) -178.9619 calculate D2E/DX2 analytically ! ! D34 D(1,2,13,15) 62.2857 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,16) -61.1043 calculate D2E/DX2 analytically ! ! D36 D(3,2,13,14) -59.3382 calculate D2E/DX2 analytically ! ! D37 D(3,2,13,15) -178.0906 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,16) 58.5194 calculate D2E/DX2 analytically ! ! D39 D(9,2,13,14) 63.2982 calculate D2E/DX2 analytically ! ! D40 D(9,2,13,15) -55.4541 calculate D2E/DX2 analytically ! ! D41 D(9,2,13,16) -178.8441 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,7) 179.2904 calculate D2E/DX2 analytically ! ! D43 D(2,3,6,8) -63.6952 calculate D2E/DX2 analytically ! ! D44 D(2,3,6,18) 59.4069 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,7) 58.0025 calculate D2E/DX2 analytically ! ! D46 D(4,3,6,8) 175.0169 calculate D2E/DX2 analytically ! ! D47 D(4,3,6,18) -61.881 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,7) -59.3199 calculate D2E/DX2 analytically ! ! D49 D(5,3,6,8) 57.6945 calculate D2E/DX2 analytically ! ! D50 D(5,3,6,18) -179.2034 calculate D2E/DX2 analytically ! ! D51 D(3,6,18,17) -59.7792 calculate D2E/DX2 analytically ! ! D52 D(3,6,18,19) 61.5787 calculate D2E/DX2 analytically ! ! D53 D(3,6,18,20) 179.0077 calculate D2E/DX2 analytically ! ! D54 D(7,6,18,17) -179.6169 calculate D2E/DX2 analytically ! ! D55 D(7,6,18,19) -58.259 calculate D2E/DX2 analytically ! ! D56 D(7,6,18,20) 59.17 calculate D2E/DX2 analytically ! ! D57 D(8,6,18,17) 63.3513 calculate D2E/DX2 analytically ! ! D58 D(8,6,18,19) -175.2908 calculate D2E/DX2 analytically ! ! D59 D(8,6,18,20) -57.8617 calculate D2E/DX2 analytically ! ! D60 D(1,17,18,6) 44.7016 calculate D2E/DX2 analytically ! ! D61 D(1,17,18,19) -76.8131 calculate D2E/DX2 analytically ! ! D62 D(1,17,18,20) 168.0326 calculate D2E/DX2 analytically ! ! D63 D(21,17,18,6) -74.8737 calculate D2E/DX2 analytically ! ! D64 D(21,17,18,19) 163.6117 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,20) 48.4574 calculate D2E/DX2 analytically ! ! D66 D(25,17,18,6) 164.1216 calculate D2E/DX2 analytically ! ! D67 D(25,17,18,19) 42.6069 calculate D2E/DX2 analytically ! ! D68 D(25,17,18,20) -72.5474 calculate D2E/DX2 analytically ! ! D69 D(1,17,21,22) 173.2078 calculate D2E/DX2 analytically ! ! D70 D(1,17,21,23) -67.2799 calculate D2E/DX2 analytically ! ! D71 D(1,17,21,24) 54.4299 calculate D2E/DX2 analytically ! ! D72 D(18,17,21,22) -66.5326 calculate D2E/DX2 analytically ! ! D73 D(18,17,21,23) 52.9798 calculate D2E/DX2 analytically ! ! D74 D(18,17,21,24) 174.6895 calculate D2E/DX2 analytically ! ! D75 D(25,17,21,22) 54.8215 calculate D2E/DX2 analytically ! ! D76 D(25,17,21,23) 174.3338 calculate D2E/DX2 analytically ! ! D77 D(25,17,21,24) -63.9564 calculate D2E/DX2 analytically ! ! D78 D(1,17,25,26) 175.8867 calculate D2E/DX2 analytically ! ! D79 D(1,17,25,27) -65.4261 calculate D2E/DX2 analytically ! ! D80 D(1,17,25,28) 57.1131 calculate D2E/DX2 analytically ! ! D81 D(18,17,25,26) 56.2908 calculate D2E/DX2 analytically ! ! D82 D(18,17,25,27) 174.9781 calculate D2E/DX2 analytically ! ! D83 D(18,17,25,28) -62.4828 calculate D2E/DX2 analytically ! ! D84 D(21,17,25,26) -66.278 calculate D2E/DX2 analytically ! ! D85 D(21,17,25,27) 52.4093 calculate D2E/DX2 analytically ! ! D86 D(21,17,25,28) 174.9484 calculate D2E/DX2 analytically ! ! D87 D(1,29,31,32) -101.6387 calculate D2E/DX2 analytically ! ! D88 D(1,29,31,33) 17.1455 calculate D2E/DX2 analytically ! ! D89 D(1,29,31,35) 139.0055 calculate D2E/DX2 analytically ! ! D90 D(30,31,33,34) -86.826 calculate D2E/DX2 analytically ! ! D91 D(32,31,33,34) 16.687 calculate D2E/DX2 analytically ! ! D92 D(35,31,33,34) 163.183 calculate D2E/DX2 analytically ! ! D93 D(30,31,35,36) 65.5687 calculate D2E/DX2 analytically ! ! D94 D(30,31,35,37) -174.4312 calculate D2E/DX2 analytically ! ! D95 D(30,31,35,38) -54.4313 calculate D2E/DX2 analytically ! ! D96 D(32,31,35,36) -36.0705 calculate D2E/DX2 analytically ! ! D97 D(32,31,35,37) 83.9295 calculate D2E/DX2 analytically ! ! D98 D(32,31,35,38) -156.0705 calculate D2E/DX2 analytically ! ! D99 D(33,31,35,36) 177.962 calculate D2E/DX2 analytically ! ! D100 D(33,31,35,37) -62.038 calculate D2E/DX2 analytically ! ! D101 D(33,31,35,38) 57.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 222 maximum allowed number of steps= 228. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.361887 -0.100110 -0.247995 2 6 0 2.463570 -1.132814 -0.207765 3 6 0 3.621754 -0.610035 0.663985 4 1 0 3.343589 -0.721755 1.717260 5 1 0 4.479789 -1.264687 0.491663 6 6 0 3.984219 0.850441 0.404463 7 1 0 4.801207 1.144659 1.068279 8 1 0 4.353218 0.990447 -0.615981 9 6 0 2.916926 -1.403901 -1.660436 10 1 0 3.637789 -2.224475 -1.654652 11 1 0 3.396073 -0.536389 -2.112846 12 1 0 2.065244 -1.695354 -2.277659 13 6 0 1.911366 -2.431092 0.397356 14 1 0 2.723804 -3.159293 0.436134 15 1 0 1.109511 -2.856334 -0.206346 16 1 0 1.560523 -2.277145 1.419388 17 6 0 1.547250 1.396344 -0.203384 18 6 0 2.767107 1.731772 0.674898 19 1 0 2.480025 1.627050 1.726615 20 1 0 3.001983 2.786959 0.513940 21 6 0 1.731358 1.901820 -1.653926 22 1 0 1.744642 2.993906 -1.643362 23 1 0 2.664413 1.556953 -2.098683 24 1 0 0.900382 1.572904 -2.280469 25 6 0 0.287498 2.038373 0.395216 26 1 0 0.465795 3.111351 0.488910 27 1 0 -0.583011 1.897139 -0.245674 28 1 0 0.075068 1.637603 1.387450 29 8 0 0.225859 -0.511607 -0.689427 30 1 0 -0.584902 -0.771431 0.123976 31 6 0 -1.548710 -1.086106 1.071161 32 1 0 -1.404287 -2.165775 1.006970 33 8 0 -1.115994 -0.494485 2.205278 34 1 0 -0.508409 -1.066900 2.692863 35 6 0 -2.800417 -0.490358 0.400404 36 1 0 -3.011918 -1.027264 -0.500651 37 1 0 -3.633906 -0.569416 1.066695 38 1 0 -2.625117 0.539534 0.169121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510563 0.000000 3 C 2.489725 1.540985 0.000000 4 H 2.859338 2.156183 1.095101 0.000000 5 H 3.409494 2.138160 1.092926 1.757218 0.000000 6 C 2.864590 2.573033 1.526998 2.146076 2.174157 7 H 3.887280 3.504243 2.152560 2.455469 2.498148 8 H 3.205119 2.871523 2.175981 3.065126 2.515656 9 C 2.472450 1.545727 2.555374 3.472203 2.663353 10 H 3.416334 2.159629 2.825376 3.703311 2.497364 11 H 2.793908 2.203320 2.786960 3.834948 2.913473 12 H 2.675640 2.181645 3.500559 4.305977 3.699276 13 C 2.480299 1.535131 2.512522 2.591378 2.822444 14 H 3.417814 2.142182 2.712369 2.822589 2.583815 15 H 2.768068 2.191803 3.480618 3.639752 3.792009 16 H 2.749382 2.184631 2.756549 2.384804 3.226121 17 C 1.508550 2.690037 3.013545 3.376692 4.020443 18 C 2.486396 3.012820 2.492910 2.727388 3.456244 19 H 2.851736 3.370304 2.727137 2.502542 3.726433 20 H 3.406703 4.021861 3.456327 3.725016 4.312800 21 C 2.474040 3.440424 3.905858 4.565888 4.710010 22 H 3.415624 4.428049 4.672878 5.258949 5.493175 23 H 2.804902 3.294048 3.639323 4.496133 4.238766 24 H 2.672623 3.749742 4.565183 5.216949 5.343107 25 C 2.478133 3.892981 4.266564 4.325020 5.338053 26 H 3.414600 4.742299 4.882565 4.948055 5.938170 27 H 2.787766 4.296942 4.979302 5.111742 6.014379 28 H 2.711131 3.990597 4.260782 4.044573 5.350448 29 O 1.286371 2.371760 3.656982 3.944179 4.478618 30 H 2.092611 3.087690 4.244245 4.239583 5.101920 31 C 3.344239 4.211440 5.208276 4.948210 6.058920 32 H 3.673367 4.183648 5.272481 5.013186 5.974935 33 O 3.509127 4.363888 4.983492 4.491959 5.902751 34 H 3.616813 4.153390 4.624210 3.988586 5.455870 35 C 4.230542 5.337806 6.428691 6.287802 7.321838 36 H 4.478127 5.484332 6.748041 6.738318 7.560868 37 H 5.187158 6.254669 7.266941 7.009414 8.163707 38 H 4.059474 5.369686 6.371012 6.293889 7.337502 6 7 8 9 10 6 C 0.000000 7 H 1.093017 0.000000 8 H 1.094106 1.749631 0.000000 9 C 3.238052 4.182291 2.981061 0.000000 10 H 3.716864 4.485416 3.453462 1.092254 0.000000 11 H 2.933608 3.862626 2.342639 1.089419 1.765787 12 H 4.166211 5.171699 3.899939 1.091454 1.772288 13 C 3.881395 4.646215 4.323936 2.510135 2.689603 14 H 4.203286 4.820707 4.580642 2.741223 2.465895 15 H 4.730456 5.591175 5.048481 2.736912 2.981447 16 H 4.084871 4.725892 4.755947 3.476737 3.710462 17 C 2.570274 3.502672 2.865038 3.440986 4.425705 18 C 1.526840 2.153372 2.175242 3.912630 4.672984 19 H 2.147977 2.460486 3.066247 4.566143 5.254296 20 H 2.174138 2.498329 2.515952 4.722124 5.497410 21 C 3.227653 4.172249 2.963458 3.511895 4.545414 22 H 3.715338 4.485008 3.445871 4.551401 5.551183 23 H 2.916640 3.842593 2.317627 3.003744 3.929863 24 H 4.152212 5.158870 3.877093 3.648597 4.722831 25 C 3.882913 4.650302 4.318651 4.794669 5.796402 26 H 4.183079 4.795763 4.564107 5.569132 6.567149 27 H 4.730523 5.593076 5.032452 5.014776 6.065317 28 H 4.106988 4.762484 4.768135 5.159119 6.071492 29 O 4.144519 5.173641 4.392796 2.996813 3.937873 30 H 4.856543 5.794245 5.294977 3.980822 4.806867 31 C 5.899831 6.730362 6.480067 5.244475 5.968728 32 H 6.204560 7.033554 6.763473 5.135016 5.701772 33 O 5.573503 6.244424 6.330624 5.659967 6.363205 34 H 5.394134 5.976813 6.230292 5.549568 6.118155 35 C 6.915854 7.804103 7.375657 6.145700 6.977170 36 H 7.300065 8.259765 7.637388 6.052946 6.854461 37 H 7.777556 8.607508 8.310158 7.144719 7.938672 38 H 6.620829 7.504995 7.036822 6.151298 7.084482 11 12 13 14 15 11 H 0.000000 12 H 1.772419 0.000000 13 C 3.477840 2.778614 0.000000 14 H 3.718719 3.153013 1.091712 0.000000 15 H 3.774288 2.559617 1.090073 1.763663 0.000000 16 H 4.344669 3.776424 1.091485 1.760169 1.783783 17 C 3.286282 3.758927 3.891367 4.748378 4.275148 18 C 3.648516 4.577707 4.258962 4.897081 4.957311 19 H 4.501230 5.219638 4.307995 4.963250 5.071033 20 H 4.254404 5.362987 5.332082 5.953264 5.995583 21 C 2.987766 3.666086 4.797321 5.564905 5.012206 22 H 3.925637 4.742813 5.798528 6.568479 6.057534 23 H 2.217568 3.311878 4.764640 5.354606 5.047352 24 H 3.271955 3.469643 4.921872 5.753129 4.895291 25 C 4.752159 4.923958 4.755320 5.740470 4.999574 26 H 5.353660 5.772049 5.728589 6.665011 6.042435 27 H 5.024092 4.903899 5.036764 6.080082 5.045957 28 H 5.292201 5.338766 4.572369 5.561566 4.879111 29 O 3.475197 2.703160 2.776050 3.810099 2.551853 30 H 4.572393 3.693881 3.010077 4.092293 2.706837 31 C 5.906858 4.964518 3.772947 4.791215 3.439749 32 H 5.952445 4.800805 3.381653 4.284165 2.875446 33 O 6.245534 5.626641 4.022926 4.997511 4.043159 34 H 6.214601 5.632471 3.603565 4.462974 3.771625 35 C 6.686930 5.683194 5.095817 6.135267 4.610154 36 H 6.625895 5.420487 5.197680 6.190446 4.518660 37 H 7.715646 6.703190 5.887605 6.893878 5.417623 38 H 6.528378 5.742904 5.427374 6.508731 5.061654 16 17 18 19 20 16 H 0.000000 17 C 4.015979 0.000000 18 C 4.252238 1.540111 0.000000 19 H 4.022762 2.155966 1.095213 0.000000 20 H 5.342545 2.136495 1.092929 1.757387 0.000000 21 C 5.190202 1.547086 2.554430 3.473335 2.664132 22 H 6.099042 2.159793 2.830679 3.710233 2.505531 23 H 5.319371 2.205903 2.780982 3.830381 2.907347 24 H 5.380298 2.182635 3.499156 4.307543 3.701267 25 C 4.614457 1.535415 2.514098 2.597881 2.818316 26 H 5.576747 2.142444 2.689585 2.791449 2.556972 27 H 4.979138 2.188743 3.478231 3.653089 3.771071 28 H 4.187224 2.180889 2.786337 2.428778 3.263567 29 O 3.057050 2.371200 3.654049 3.936036 4.476103 30 H 2.923716 3.058183 4.219657 4.208912 5.067539 31 C 3.347711 4.167972 5.169501 4.901178 6.001661 32 H 2.995428 4.781759 5.718538 5.476430 6.647396 33 O 3.310475 4.058295 4.730408 4.202545 5.530482 34 H 2.714205 4.322216 4.757494 4.137842 5.650025 35 C 4.821694 4.777699 6.000877 5.841688 6.664949 36 H 5.114291 5.171872 6.510862 6.493654 7.193379 37 H 5.479309 5.685218 6.813365 6.529940 7.456931 38 H 5.197733 4.275691 5.545568 5.447105 6.069108 21 22 23 24 25 21 C 0.000000 22 H 1.092218 0.000000 23 H 1.089648 1.765823 0.000000 24 H 1.091450 1.771419 1.773445 0.000000 25 C 2.510450 2.681811 3.478652 2.784166 0.000000 26 H 2.767013 2.489142 3.734396 3.197678 1.091719 27 H 2.709151 2.928207 3.754348 2.538892 1.090171 28 H 3.473194 3.716565 4.343309 3.760181 1.090996 29 O 3.003567 3.937679 3.494494 2.707689 2.771759 30 H 3.958821 4.767391 4.573799 3.671966 2.954598 31 C 5.206981 5.904346 5.897803 4.929687 3.686588 32 H 5.784286 6.600176 6.329147 5.486025 4.572881 33 O 5.361264 5.929936 6.084731 5.334960 3.414891 34 H 5.720527 6.353679 6.317461 5.804075 3.944030 35 C 5.520849 6.080677 6.348329 5.013985 3.991206 36 H 5.692824 6.332493 6.438371 5.023417 4.592043 37 H 6.503449 6.997890 7.362737 6.029330 4.756980 38 H 4.915099 5.329525 5.844417 4.415596 3.283438 26 27 28 29 30 26 H 0.000000 27 H 1.764630 0.000000 28 H 1.769739 1.779753 0.000000 29 O 3.817312 2.579388 2.992534 0.000000 30 H 4.038952 2.694051 2.799173 1.177483 0.000000 31 C 4.692110 3.400938 3.186736 2.564920 1.387482 32 H 5.622602 4.330229 4.098651 2.876006 1.842625 33 O 4.295350 3.465704 2.575514 3.190639 2.165774 34 H 4.823304 4.174457 3.059229 3.505337 2.586954 35 C 4.862950 3.321814 3.710915 3.216602 2.250315 36 H 5.495622 3.810084 4.493988 3.284013 2.519130 37 H 5.539805 4.136928 4.327853 4.240884 3.197805 38 H 4.033639 2.487035 3.159285 3.157541 2.425520 31 32 33 34 35 31 C 0.000000 32 H 1.091175 0.000000 33 O 1.350363 2.076599 0.000000 34 H 1.926788 2.202807 0.966725 0.000000 35 C 1.540000 2.263652 2.468779 3.292578 0.000000 36 H 2.148263 2.480646 3.346705 4.058036 1.070000 37 H 2.148263 2.742833 2.764393 3.558180 1.070000 38 H 2.148263 3.084009 2.737258 3.664745 1.070000 36 37 38 36 H 0.000000 37 H 1.747303 0.000000 38 H 1.747303 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8878459 0.4930346 0.4180703 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1062.4424780666 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01351 SCF Done: E(RB3LYP) = -638.732081959 A.U. after 15 cycles Convg = 0.5746D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 452 NBasis= 452 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 452 NOA= 56 NOB= 56 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.86641070D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=5. 111 vectors produced by pass 0 Test12= 2.22D-10 1.00D-07 XBig12= 2.27D-01 2.33D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.22D-10 1.00D-07 XBig12= 8.91D-02 7.97D-02. 111 vectors produced by pass 2 Test12= 2.22D-10 1.00D-07 XBig12= 5.43D-04 4.73D-03. 111 vectors produced by pass 3 Test12= 2.22D-10 1.00D-07 XBig12= 1.62D-06 1.64D-04. 45 vectors produced by pass 4 Test12= 2.22D-10 1.00D-07 XBig12= 2.90D-09 5.04D-06. 2 vectors produced by pass 5 Test12= 2.22D-10 1.00D-07 XBig12= 5.76D-12 1.63D-07. Inverted reduced A of dimension 491 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24151 -19.21548 -14.45797 -10.29845 -10.25279 Alpha occ. eigenvalues -- -10.25194 -10.19276 -10.18402 -10.18364 -10.17928 Alpha occ. eigenvalues -- -10.17913 -10.17864 -10.17862 -10.17634 -1.18201 Alpha occ. eigenvalues -- -1.12018 -0.91067 -0.84579 -0.80476 -0.78907 Alpha occ. eigenvalues -- -0.75467 -0.71559 -0.70651 -0.69951 -0.67146 Alpha occ. eigenvalues -- -0.63993 -0.63220 -0.60652 -0.58480 -0.53914 Alpha occ. eigenvalues -- -0.51347 -0.51129 -0.48644 -0.47865 -0.47451 Alpha occ. eigenvalues -- -0.46351 -0.45085 -0.44677 -0.43866 -0.43144 Alpha occ. eigenvalues -- -0.42698 -0.41719 -0.41278 -0.41050 -0.40245 Alpha occ. eigenvalues -- -0.39933 -0.39171 -0.38757 -0.37934 -0.37072 Alpha occ. eigenvalues -- -0.35858 -0.35574 -0.34443 -0.33553 -0.33091 Alpha occ. eigenvalues -- -0.27015 Alpha virt. eigenvalues -- -0.16023 -0.01116 0.00504 0.00931 0.01255 Alpha virt. eigenvalues -- 0.02350 0.02823 0.03023 0.03222 0.04076 Alpha virt. eigenvalues -- 0.05133 0.05249 0.05700 0.06232 0.06461 Alpha virt. eigenvalues -- 0.06574 0.07072 0.07283 0.08172 0.08289 Alpha virt. eigenvalues -- 0.08796 0.09184 0.09556 0.09885 0.10280 Alpha virt. eigenvalues -- 0.10603 0.11094 0.11190 0.11498 0.11930 Alpha virt. eigenvalues -- 0.12594 0.13247 0.13529 0.14335 0.14719 Alpha virt. eigenvalues -- 0.14897 0.15225 0.15294 0.15726 0.16009 Alpha virt. eigenvalues -- 0.16521 0.16856 0.17392 0.17817 0.18030 Alpha virt. eigenvalues -- 0.18247 0.18811 0.19132 0.19249 0.19551 Alpha virt. eigenvalues -- 0.19779 0.19961 0.20603 0.20871 0.21345 Alpha virt. eigenvalues -- 0.21455 0.21877 0.22326 0.22632 0.23224 Alpha virt. eigenvalues -- 0.23784 0.24056 0.24522 0.25118 0.25326 Alpha virt. eigenvalues -- 0.25885 0.26140 0.26394 0.26607 0.27185 Alpha virt. eigenvalues -- 0.27441 0.27797 0.28371 0.28600 0.29333 Alpha virt. eigenvalues -- 0.29482 0.30071 0.30337 0.31224 0.31619 Alpha virt. eigenvalues -- 0.31701 0.32304 0.33275 0.33761 0.34548 Alpha virt. eigenvalues -- 0.34718 0.35932 0.36745 0.37130 0.37628 Alpha virt. eigenvalues -- 0.38411 0.40628 0.42461 0.42639 0.43407 Alpha virt. eigenvalues -- 0.44367 0.45568 0.46721 0.48116 0.48666 Alpha virt. eigenvalues -- 0.49391 0.50183 0.50905 0.51408 0.51800 Alpha virt. eigenvalues -- 0.52296 0.53636 0.54525 0.54794 0.56594 Alpha virt. eigenvalues -- 0.56857 0.57819 0.58115 0.58705 0.58848 Alpha virt. eigenvalues -- 0.59927 0.61117 0.61170 0.62248 0.62518 Alpha virt. eigenvalues -- 0.63411 0.64200 0.64863 0.65437 0.65747 Alpha virt. eigenvalues -- 0.66233 0.66831 0.67126 0.68072 0.68375 Alpha virt. eigenvalues -- 0.68668 0.69011 0.69389 0.70971 0.71529 Alpha virt. eigenvalues -- 0.71941 0.72633 0.73744 0.74426 0.74786 Alpha virt. eigenvalues -- 0.75766 0.76142 0.76609 0.77191 0.78059 Alpha virt. eigenvalues -- 0.78212 0.79103 0.79685 0.80213 0.81830 Alpha virt. eigenvalues -- 0.84868 0.87515 0.89237 0.90320 0.92645 Alpha virt. eigenvalues -- 0.94448 0.95042 0.96467 0.96732 0.99141 Alpha virt. eigenvalues -- 1.00816 1.02023 1.03441 1.05441 1.05951 Alpha virt. eigenvalues -- 1.07222 1.10625 1.12881 1.13948 1.15159 Alpha virt. eigenvalues -- 1.15753 1.16527 1.18955 1.21746 1.22998 Alpha virt. eigenvalues -- 1.24500 1.26570 1.27701 1.29335 1.31543 Alpha virt. eigenvalues -- 1.33911 1.35306 1.36515 1.38494 1.38738 Alpha virt. eigenvalues -- 1.41955 1.42615 1.42708 1.44184 1.45131 Alpha virt. eigenvalues -- 1.45579 1.46575 1.47028 1.47883 1.48323 Alpha virt. eigenvalues -- 1.49328 1.50008 1.50935 1.51848 1.52013 Alpha virt. eigenvalues -- 1.52761 1.53691 1.54559 1.56170 1.56541 Alpha virt. eigenvalues -- 1.57907 1.58194 1.58735 1.59134 1.59507 Alpha virt. eigenvalues -- 1.60637 1.61897 1.62135 1.62684 1.63386 Alpha virt. eigenvalues -- 1.64138 1.65232 1.66750 1.67066 1.68418 Alpha virt. eigenvalues -- 1.69013 1.69526 1.71372 1.71744 1.71988 Alpha virt. eigenvalues -- 1.72267 1.72789 1.73657 1.74486 1.75210 Alpha virt. eigenvalues -- 1.76571 1.77657 1.78176 1.79472 1.79983 Alpha virt. eigenvalues -- 1.82219 1.82333 1.83179 1.85876 1.86901 Alpha virt. eigenvalues -- 1.87753 1.88636 1.89700 1.90648 1.92691 Alpha virt. eigenvalues -- 1.94686 1.95764 1.96637 1.98273 2.01140 Alpha virt. eigenvalues -- 2.01830 2.04518 2.05307 2.06372 2.07676 Alpha virt. eigenvalues -- 2.08367 2.09755 2.10289 2.11574 2.13618 Alpha virt. eigenvalues -- 2.15539 2.17453 2.18718 2.20445 2.20659 Alpha virt. eigenvalues -- 2.20722 2.21583 2.22422 2.26580 2.26910 Alpha virt. eigenvalues -- 2.30069 2.31421 2.31814 2.34643 2.38197 Alpha virt. eigenvalues -- 2.38628 2.39778 2.40639 2.43401 2.45533 Alpha virt. eigenvalues -- 2.46899 2.47658 2.47800 2.49246 2.49845 Alpha virt. eigenvalues -- 2.50804 2.51154 2.51904 2.52725 2.52792 Alpha virt. eigenvalues -- 2.53836 2.54255 2.54701 2.55449 2.56063 Alpha virt. eigenvalues -- 2.56940 2.58233 2.58991 2.59989 2.60136 Alpha virt. eigenvalues -- 2.61035 2.63439 2.64406 2.65321 2.66180 Alpha virt. eigenvalues -- 2.67412 2.68614 2.69645 2.70357 2.72734 Alpha virt. eigenvalues -- 2.73958 2.74000 2.74517 2.76535 2.77746 Alpha virt. eigenvalues -- 2.78983 2.80991 2.83651 2.84203 2.87097 Alpha virt. eigenvalues -- 2.88799 2.90458 2.91696 2.92213 2.94069 Alpha virt. eigenvalues -- 2.96312 2.97478 2.99203 2.99864 3.00674 Alpha virt. eigenvalues -- 3.02304 3.07176 3.09068 3.09990 3.12598 Alpha virt. eigenvalues -- 3.16886 3.19231 3.21881 3.23758 3.26264 Alpha virt. eigenvalues -- 3.29443 3.32209 3.33228 3.36680 3.39008 Alpha virt. eigenvalues -- 3.40366 3.49584 3.59087 3.71615 3.74291 Alpha virt. eigenvalues -- 3.76083 3.77126 3.78222 3.78619 3.79271 Alpha virt. eigenvalues -- 3.80573 3.81422 3.82367 3.83788 3.84447 Alpha virt. eigenvalues -- 3.84529 3.86613 3.87047 3.88169 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-0.000041 0.000120 -0.000278 -0.006167 -0.006263 35 C -0.020313 0.000217 -0.002104 0.000000 0.025110 -0.142767 36 H 0.000574 -0.000007 -0.000048 -0.000032 0.000901 -0.002233 37 H 0.001214 -0.000007 -0.000026 -0.000023 -0.001670 0.007629 38 H -0.009522 0.000124 0.003436 0.000047 0.004868 -0.007227 31 32 33 34 35 36 1 N -0.049183 -0.003913 0.003467 0.012051 0.028743 -0.002164 2 C -0.092738 0.013026 0.011043 -0.008413 0.026150 0.001506 3 C 0.009309 -0.003952 -0.008878 0.006181 0.000252 0.000113 4 H 0.000731 -0.000004 -0.000066 -0.000124 0.000080 0.000000 5 H -0.000045 0.000001 -0.000002 0.000008 -0.000017 0.000000 6 C -0.002736 0.000766 0.000832 -0.000560 -0.000866 -0.000066 7 H -0.000005 0.000000 -0.000007 0.000000 0.000007 0.000000 8 H 0.000120 0.000000 0.000003 0.000001 0.000019 0.000000 9 C 0.012087 -0.000364 0.001375 -0.000470 -0.003070 -0.000272 10 H 0.000042 -0.000009 -0.000012 0.000000 -0.000033 0.000000 11 H -0.000043 0.000000 0.000014 -0.000002 -0.000090 0.000000 12 H 0.000276 -0.000015 0.000000 -0.000003 0.000210 0.000002 13 C 0.031261 -0.008516 -0.003709 -0.002795 -0.009237 -0.000877 14 H 0.001295 0.000011 -0.000018 -0.000014 0.000016 0.000000 15 H -0.000317 0.000655 -0.000120 -0.000255 -0.000660 0.000044 16 H 0.000049 0.000096 -0.000820 0.002800 0.000581 0.000003 17 C -0.083921 0.011588 0.065369 0.009858 0.001988 -0.001499 18 C 0.039701 0.000273 -0.032887 -0.004312 -0.011684 -0.000005 19 H 0.000981 -0.000011 -0.000062 -0.000080 0.000101 0.000000 20 H -0.000163 0.000000 0.000022 0.000001 0.000045 0.000000 21 C -0.024976 0.000026 0.004230 0.001806 0.015051 0.000457 22 H -0.000061 -0.000001 -0.000049 -0.000001 0.000029 -0.000001 23 H 0.000149 0.000000 0.000009 -0.000001 -0.000113 0.000000 24 H 0.000705 -0.000006 0.000026 -0.000002 -0.000038 -0.000005 25 C 0.044541 -0.004789 0.006821 -0.003605 -0.020313 0.000574 26 H 0.001475 0.000003 0.000181 -0.000041 0.000217 -0.000007 27 H 0.002235 -0.000019 -0.002560 0.000120 -0.002104 -0.000048 28 H 0.002380 -0.000091 -0.009158 -0.000278 0.000000 -0.000032 29 O 0.011518 -0.004604 0.007259 -0.006167 0.025110 0.000901 30 H 0.287979 -0.022024 -0.045842 -0.006263 -0.142767 -0.002233 31 C 5.411031 0.402379 0.286191 -0.010724 0.030244 -0.042923 32 H 0.402379 0.469408 -0.039879 -0.005277 -0.039073 -0.003991 33 O 0.286191 -0.039879 7.714317 0.282783 -0.105913 0.009576 34 H -0.010724 -0.005277 0.282783 0.392713 0.020341 -0.000249 35 C 0.030244 -0.039073 -0.105913 0.020341 5.415243 0.417556 36 H -0.042923 -0.003991 0.009576 -0.000249 0.417556 0.478615 37 H -0.050263 -0.001901 -0.005236 0.000454 0.415731 -0.017823 38 H 0.003927 0.005448 -0.004761 0.000386 0.369354 -0.022761 37 38 1 N 0.002702 -0.011789 2 C -0.002010 0.003407 3 C -0.000052 0.000029 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C -0.000024 0.000422 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000012 0.000274 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 -0.000003 13 C 0.001373 -0.003139 14 H 0.000000 0.000001 15 H -0.000005 0.000020 16 H -0.000010 0.000021 17 C -0.000808 0.011330 18 C 0.000061 0.000445 19 H -0.000001 -0.000006 20 H 0.000000 0.000000 21 C -0.000064 0.000465 22 H 0.000000 -0.000008 23 H 0.000000 0.000000 24 H -0.000001 0.000002 25 C 0.001214 -0.009522 26 H -0.000007 0.000124 27 H -0.000026 0.003436 28 H -0.000023 0.000047 29 O -0.001670 0.004868 30 H 0.007629 -0.007227 31 C -0.050263 0.003927 32 H -0.001901 0.005448 33 O -0.005236 -0.004761 34 H 0.000454 0.000386 35 C 0.415731 0.369354 36 H -0.017823 -0.022761 37 H 0.476445 -0.020340 38 H -0.020340 0.497406 Mulliken atomic charges: 1 1 N 0.060216 2 C 0.036467 3 C -0.200657 4 H 0.175592 5 H 0.179808 6 C -0.446735 7 H 0.177151 8 H 0.164250 9 C -0.502634 10 H 0.178558 11 H 0.159385 12 H 0.178122 13 C -0.605725 14 H 0.183078 15 H 0.184405 16 H 0.171291 17 C -0.026571 18 C -0.180639 19 H 0.173545 20 H 0.179733 21 C -0.522919 22 H 0.179045 23 H 0.159161 24 H 0.178330 25 C -0.571646 26 H 0.180504 27 H 0.170236 28 H 0.194008 29 O 0.139467 30 H 0.329017 31 C -0.222506 32 H 0.234759 33 O -0.133541 34 H 0.320132 35 C -0.431088 36 H 0.185610 37 H 0.194645 38 H 0.178147 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.060216 2 C 0.036467 3 C 0.154743 6 C -0.105334 9 C 0.013431 13 C -0.066951 17 C -0.026571 18 C 0.172639 21 C -0.006383 25 C -0.026899 29 O 0.468484 31 C 0.012253 33 O 0.186591 35 C 0.127314 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.041071 2 C 0.170967 3 C -0.942837 4 H 0.290861 5 H 0.798043 6 C -1.544764 7 H 0.851468 8 H 0.481482 9 C -1.427667 10 H 0.776684 11 H 0.443148 12 H 0.171417 13 C -1.168276 14 H 0.795850 15 H 0.219629 16 H 0.226257 17 C -0.008914 18 C -0.685944 19 H 0.292625 20 H 0.659457 21 C -1.284390 22 H 0.612266 23 H 0.543986 24 H 0.175423 25 C -1.031650 26 H 0.638272 27 H 0.201687 28 H 0.251741 29 O -0.116308 30 H 0.256640 31 C -0.366151 32 H 0.488387 33 O -0.533713 34 H 0.694571 35 C -1.145679 36 H 0.392509 37 H 0.719581 38 H 0.144413 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.041071 2 C 0.170967 3 C 0.146067 4 H 0.000000 5 H 0.000000 6 C -0.211814 7 H 0.000000 8 H 0.000000 9 C -0.036418 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.073459 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.008914 18 C 0.266139 19 H 0.000000 20 H 0.000000 21 C 0.047285 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.060049 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O 0.140331 30 H 0.000000 31 C 0.122235 32 H 0.000000 33 O 0.160858 34 H 0.000000 35 C 0.110824 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3703.2682 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2395 Y= -2.9597 Z= 2.8097 Tot= 5.2104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3969 YY= -72.4694 ZZ= -78.9485 XY= 3.3753 XZ= -1.5970 YZ= -6.6585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2080 YY= -1.8645 ZZ= -8.3436 XY= 3.3753 XZ= -1.5970 YZ= -6.6585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.7434 YYY= 1.9793 ZZZ= -4.8986 XYY= -94.6768 XXY= -11.9429 XXZ= -7.1011 XZZ= -101.6970 YZZ= -12.3946 YYZ= -1.3998 XYZ= 4.9652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2759.8387 YYYY= -1127.0528 ZZZZ= -646.9425 XXXY= -72.5191 XXXZ= 135.5299 YYYX= -56.5392 YYYZ= 26.0623 ZZZX= 152.3827 ZZZY= 2.1163 XXYY= -644.4462 XXZZ= -608.0539 YYZZ= -298.5891 XXYZ= 16.5951 YYXZ= 38.7810 ZZXY= -10.8121 N-N= 1.062442478067D+03 E-N=-3.593964272591D+03 KE= 6.357841686073D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 382.144 49.434 211.482 -96.959 -25.298 254.064 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008171576 -0.002772565 -0.005508860 2 6 0.001233428 -0.001811296 0.001538109 3 6 0.000030551 0.000232292 0.000274778 4 1 0.000027801 -0.000037818 -0.000054623 5 1 -0.000167288 0.000010638 -0.000076891 6 6 0.000086556 -0.000001104 -0.000157529 7 1 -0.000103014 -0.000027175 -0.000032336 8 1 0.000030435 0.000010032 0.000043685 9 6 -0.000540064 0.000608587 -0.000539992 10 1 -0.000130698 0.000160064 0.000342495 11 1 0.000003705 -0.000066277 -0.000021246 12 1 0.000052421 -0.000023576 -0.000021380 13 6 -0.000410634 -0.000062376 0.000075271 14 1 -0.000012179 0.000191948 -0.000075870 15 1 0.000026969 -0.000062196 -0.000000223 16 1 0.000089959 -0.000071926 -0.000086424 17 6 -0.000234574 0.002224541 0.001230365 18 6 0.000132911 -0.000103419 0.000344488 19 1 0.000011387 0.000034574 -0.000043896 20 1 -0.000123440 -0.000117597 -0.000060034 21 6 0.000042863 -0.000742645 -0.000510617 22 1 0.000005242 -0.000198451 0.000343105 23 1 -0.000045362 0.000060628 -0.000004129 24 1 0.000025269 0.000049785 -0.000016511 25 6 -0.000000165 -0.000327085 0.000392450 26 1 0.000007794 -0.000211879 -0.000126932 27 1 0.000030735 0.000335033 -0.000150487 28 1 -0.000122065 0.000066757 0.000007585 29 8 0.011179663 0.004276411 -0.001846105 30 1 -0.007759285 -0.003613053 0.008502645 31 6 -0.004585736 0.007717152 -0.014393285 32 1 -0.001399661 -0.000614991 0.003262220 33 8 -0.007076558 -0.000201957 -0.006671881 34 1 0.000422596 -0.001068565 0.001071770 35 6 0.032618097 -0.009974803 0.014943945 36 1 -0.001898167 -0.007446869 -0.010916384 37 1 -0.012553122 -0.001410264 0.011170602 38 1 -0.000724793 0.014989446 -0.002227879 ------------------------------------------------------------------- Cartesian Forces: Max 0.032618097 RMS 0.005036095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021316549 RMS 0.002654013 Search for a saddle point. Step number 1 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03508 0.00086 0.00205 0.00224 0.00316 Eigenvalues --- 0.00367 0.00404 0.00416 0.00568 0.00755 Eigenvalues --- 0.00876 0.00964 0.01138 0.02233 0.02357 Eigenvalues --- 0.03433 0.03515 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04233 0.04292 0.04314 0.04365 Eigenvalues --- 0.04393 0.04463 0.04511 0.04572 0.04606 Eigenvalues --- 0.04636 0.04728 0.04733 0.04791 0.05461 Eigenvalues --- 0.05798 0.05844 0.06445 0.06709 0.07077 Eigenvalues --- 0.07380 0.07876 0.08171 0.08624 0.09727 Eigenvalues --- 0.10374 0.10643 0.11479 0.11823 0.11895 Eigenvalues --- 0.12030 0.12202 0.12312 0.12537 0.13490 Eigenvalues --- 0.14147 0.14239 0.14479 0.14539 0.14704 Eigenvalues --- 0.14925 0.15133 0.15162 0.15483 0.15545 Eigenvalues --- 0.17295 0.18062 0.18142 0.18828 0.19967 Eigenvalues --- 0.20888 0.22487 0.23858 0.25428 0.26110 Eigenvalues --- 0.26278 0.26348 0.26812 0.27497 0.27714 Eigenvalues --- 0.29695 0.31482 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33587 0.33635 0.33661 0.33746 Eigenvalues --- 0.33842 0.33895 0.33920 0.33987 0.34021 Eigenvalues --- 0.34076 0.34160 0.34493 0.34669 0.34765 Eigenvalues --- 0.34947 0.36246 0.38218 0.38405 0.38965 Eigenvalues --- 0.43401 0.51869 0.534321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D96 D91 1 0.61024 -0.58926 0.17244 0.13868 -0.13405 D97 D101 R33 D92 D98 1 0.13027 -0.12699 -0.12175 0.11249 0.11219 RFO step: Lambda0=2.058149409D-03 Lambda=-5.44787817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.02630409 RMS(Int)= 0.00055002 Iteration 2 RMS(Cart)= 0.00088105 RMS(Int)= 0.00010508 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00010508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85455 0.00070 0.00000 -0.00334 -0.00330 2.85125 R2 2.85075 0.00094 0.00000 -0.00267 -0.00264 2.84811 R3 2.43089 -0.00910 0.00000 0.02208 0.02208 2.45297 R4 2.91204 0.00004 0.00000 0.00022 0.00022 2.91226 R5 2.92100 -0.00008 0.00000 -0.00066 -0.00066 2.92034 R6 2.90098 0.00008 0.00000 0.00026 0.00026 2.90124 R7 2.06944 -0.00005 0.00000 0.00011 0.00011 2.06955 R8 2.06533 -0.00013 0.00000 0.00009 0.00009 2.06542 R9 2.88561 0.00010 0.00000 0.00033 0.00030 2.88591 R10 2.06550 -0.00010 0.00000 0.00011 0.00011 2.06561 R11 2.06756 -0.00003 0.00000 0.00008 0.00008 2.06764 R12 2.88531 0.00016 0.00000 0.00046 0.00043 2.88574 R13 2.06406 -0.00020 0.00000 0.00011 0.00011 2.06417 R14 2.05870 -0.00005 0.00000 -0.00005 -0.00005 2.05865 R15 2.06255 -0.00003 0.00000 0.00017 0.00017 2.06271 R16 2.06304 -0.00014 0.00000 0.00003 0.00003 2.06307 R17 2.05994 0.00000 0.00000 0.00045 0.00045 2.06039 R18 2.06261 -0.00012 0.00000 -0.00020 -0.00020 2.06241 R19 2.91039 0.00008 0.00000 0.00029 0.00028 2.91067 R20 2.92357 -0.00008 0.00000 -0.00057 -0.00057 2.92300 R21 2.90151 0.00006 0.00000 -0.00023 -0.00023 2.90129 R22 2.06965 -0.00005 0.00000 0.00017 0.00017 2.06982 R23 2.06534 -0.00013 0.00000 0.00011 0.00011 2.06545 R24 2.06399 -0.00020 0.00000 0.00011 0.00011 2.06410 R25 2.05914 -0.00005 0.00000 -0.00006 -0.00006 2.05908 R26 2.06254 -0.00002 0.00000 0.00025 0.00025 2.06279 R27 2.06305 -0.00022 0.00000 -0.00007 -0.00007 2.06298 R28 2.06012 0.00002 0.00000 0.00067 0.00067 2.06080 R29 2.06168 0.00000 0.00000 -0.00040 -0.00040 2.06129 R30 2.22512 0.00567 0.00000 -0.10560 -0.10560 2.11952 R31 2.62196 -0.00635 0.00000 0.10884 0.10884 2.73080 R32 2.06202 0.00023 0.00000 -0.00022 -0.00022 2.06180 R33 2.55182 -0.00739 0.00000 -0.03355 -0.03355 2.51827 R34 2.91018 -0.02132 0.00000 -0.09321 -0.09321 2.81696 R35 1.82685 0.00144 0.00000 0.00416 0.00416 1.83100 R36 2.02201 0.01331 0.00000 0.02809 0.02809 2.05009 R37 2.02201 0.01684 0.00000 0.04009 0.04009 2.06210 R38 2.02201 0.01479 0.00000 0.03193 0.03193 2.05394 A1 2.19910 -0.00004 0.00000 0.00084 0.00056 2.19966 A2 2.02031 -0.00031 0.00000 -0.00810 -0.00848 2.01183 A3 2.02193 0.00053 0.00000 -0.00594 -0.00634 2.01559 A4 1.90846 -0.00004 0.00000 -0.00483 -0.00481 1.90365 A5 1.88470 -0.00041 0.00000 0.00783 0.00782 1.89252 A6 1.90321 0.00019 0.00000 0.00233 0.00231 1.90552 A7 1.95057 0.00024 0.00000 -0.00006 -0.00007 1.95051 A8 1.91163 -0.00005 0.00000 -0.00254 -0.00256 1.90907 A9 1.90459 0.00007 0.00000 -0.00251 -0.00251 1.90208 A10 1.89503 -0.00001 0.00000 -0.00035 -0.00035 1.89468 A11 1.87303 -0.00012 0.00000 0.00113 0.00113 1.87416 A12 1.98967 0.00008 0.00000 -0.00043 -0.00044 1.98922 A13 1.86498 0.00002 0.00000 0.00034 0.00034 1.86531 A14 1.89793 -0.00001 0.00000 0.00004 0.00005 1.89798 A15 1.93879 0.00004 0.00000 -0.00067 -0.00066 1.93813 A16 1.90886 -0.00007 0.00000 0.00034 0.00035 1.90921 A17 1.94009 -0.00004 0.00000 -0.00093 -0.00092 1.93917 A18 1.91002 0.00021 0.00000 0.00157 0.00153 1.91155 A19 1.85449 0.00003 0.00000 -0.00016 -0.00017 1.85432 A20 1.91016 -0.00008 0.00000 0.00028 0.00029 1.91045 A21 1.93925 -0.00005 0.00000 -0.00112 -0.00111 1.93814 A22 1.89689 -0.00056 0.00000 0.00245 0.00245 1.89934 A23 1.96018 0.00015 0.00000 -0.00006 -0.00006 1.96012 A24 1.92776 0.00015 0.00000 -0.00003 -0.00003 1.92773 A25 1.88617 0.00015 0.00000 -0.00058 -0.00058 1.88558 A26 1.89376 0.00016 0.00000 -0.00085 -0.00085 1.89291 A27 1.89758 -0.00005 0.00000 -0.00098 -0.00098 1.89660 A28 1.88643 -0.00027 0.00000 0.00088 0.00088 1.88731 A29 1.95650 0.00011 0.00000 0.00069 0.00069 1.95719 A30 1.94490 0.00009 0.00000 0.00102 0.00102 1.94593 A31 1.88271 0.00004 0.00000 -0.00180 -0.00180 1.88092 A32 1.87552 0.00004 0.00000 -0.00169 -0.00169 1.87383 A33 1.91469 -0.00002 0.00000 0.00069 0.00068 1.91537 A34 1.90735 -0.00008 0.00000 -0.00550 -0.00547 1.90188 A35 1.88705 -0.00034 0.00000 0.00801 0.00801 1.89505 A36 1.90235 0.00024 0.00000 0.00362 0.00360 1.90595 A37 1.94902 0.00018 0.00000 -0.00039 -0.00041 1.94861 A38 1.91395 -0.00007 0.00000 -0.00266 -0.00267 1.91128 A39 1.90345 0.00008 0.00000 -0.00281 -0.00283 1.90062 A40 1.98740 0.00003 0.00000 -0.00064 -0.00066 1.98674 A41 1.90059 0.00002 0.00000 0.00040 0.00042 1.90100 A42 1.93895 0.00003 0.00000 -0.00096 -0.00095 1.93800 A43 1.89566 0.00002 0.00000 -0.00009 -0.00008 1.89558 A44 1.87183 -0.00012 0.00000 0.00098 0.00099 1.87282 A45 1.86510 0.00001 0.00000 0.00037 0.00037 1.86547 A46 1.89554 -0.00054 0.00000 0.00268 0.00268 1.89822 A47 1.96188 0.00013 0.00000 0.00021 0.00021 1.96209 A48 1.92747 0.00015 0.00000 -0.00013 -0.00013 1.92734 A49 1.88598 0.00014 0.00000 -0.00073 -0.00073 1.88525 A50 1.89245 0.00016 0.00000 -0.00096 -0.00096 1.89149 A51 1.89891 -0.00005 0.00000 -0.00112 -0.00112 1.89778 A52 1.88644 -0.00022 0.00000 0.00132 0.00131 1.88776 A53 1.95172 0.00004 0.00000 -0.00109 -0.00109 1.95063 A54 1.93984 0.00028 0.00000 0.00183 0.00183 1.94167 A55 1.88409 -0.00010 0.00000 -0.00343 -0.00343 1.88066 A56 1.89103 0.00001 0.00000 -0.00020 -0.00020 1.89082 A57 1.90879 -0.00002 0.00000 0.00142 0.00142 1.91021 A58 2.02819 -0.00368 0.00000 -0.02931 -0.02931 1.99888 A59 1.66323 0.00020 0.00000 -0.02362 -0.02356 1.63967 A60 1.82491 0.00213 0.00000 -0.01365 -0.01371 1.81120 A61 1.75131 0.00168 0.00000 0.00534 0.00525 1.75655 A62 2.02695 0.00161 0.00000 0.00667 0.00651 2.03346 A63 2.05412 0.00272 0.00000 0.03238 0.03233 2.08645 A64 2.04516 -0.00641 0.00000 -0.01923 -0.01955 2.02562 A65 1.94505 0.00009 0.00000 0.01518 0.01518 1.96024 A66 1.91063 -0.00173 0.00000 0.01646 0.01601 1.92665 A67 1.91063 -0.00201 0.00000 -0.01902 -0.01886 1.89178 A68 1.91063 0.00437 0.00000 0.03543 0.03507 1.94570 A69 1.91063 0.00104 0.00000 -0.01259 -0.01251 1.89812 A70 1.91063 -0.00013 0.00000 0.00607 0.00519 1.91582 A71 1.91063 -0.00155 0.00000 -0.02634 -0.02610 1.88454 A72 3.13533 0.00028 0.00000 -0.01463 -0.01465 3.12068 A73 3.12667 0.00095 0.00000 0.04396 0.04398 3.17065 D1 0.57563 -0.00031 0.00000 0.02494 0.02493 0.60057 D2 -1.55031 -0.00032 0.00000 0.02310 0.02311 -1.52720 D3 2.66542 -0.00028 0.00000 0.02036 0.02034 2.68576 D4 -2.88718 0.00046 0.00000 -0.02558 -0.02555 -2.91273 D5 1.27006 0.00045 0.00000 -0.02741 -0.02738 1.24268 D6 -0.79739 0.00049 0.00000 -0.03016 -0.03015 -0.82754 D7 -0.58167 0.00027 0.00000 -0.02569 -0.02569 -0.60736 D8 1.54316 0.00023 0.00000 -0.02456 -0.02459 1.51857 D9 -2.67310 0.00026 0.00000 -0.02135 -0.02134 -2.69444 D10 2.88141 -0.00036 0.00000 0.02521 0.02523 2.90664 D11 -1.27696 -0.00040 0.00000 0.02634 0.02634 -1.25062 D12 0.78998 -0.00037 0.00000 0.02955 0.02958 0.81956 D13 1.74622 -0.00035 0.00000 0.00560 0.00547 1.75169 D14 -1.68315 0.00025 0.00000 -0.03830 -0.03817 -1.72132 D15 1.35050 0.00022 0.00000 -0.00774 -0.00774 1.34277 D16 -2.92269 0.00018 0.00000 -0.00694 -0.00694 -2.92963 D17 -0.76798 0.00019 0.00000 -0.00724 -0.00725 -0.77523 D18 -2.84692 -0.00017 0.00000 -0.00119 -0.00119 -2.84811 D19 -0.83693 -0.00022 0.00000 -0.00039 -0.00039 -0.83732 D20 1.31779 -0.00020 0.00000 -0.00070 -0.00070 1.31709 D21 -0.73410 0.00004 0.00000 -0.00612 -0.00612 -0.74023 D22 1.27589 0.00000 0.00000 -0.00532 -0.00532 1.27057 D23 -2.85258 0.00001 0.00000 -0.00563 -0.00563 -2.85822 D24 -3.03786 -0.00009 0.00000 -0.00168 -0.00166 -3.03952 D25 1.15936 0.00000 0.00000 -0.00254 -0.00252 1.15684 D26 -0.96220 -0.00015 0.00000 -0.00123 -0.00121 -0.96341 D27 1.14560 0.00008 0.00000 -0.00077 -0.00078 1.14482 D28 -0.94036 0.00017 0.00000 -0.00163 -0.00164 -0.94200 D29 -3.06192 0.00003 0.00000 -0.00032 -0.00033 -3.06225 D30 -0.97129 -0.00006 0.00000 0.00417 0.00417 -0.96712 D31 -3.05725 0.00003 0.00000 0.00331 0.00330 -3.05395 D32 1.10437 -0.00012 0.00000 0.00462 0.00462 1.10899 D33 -3.12347 -0.00013 0.00000 0.00148 0.00147 -3.12200 D34 1.08709 -0.00008 0.00000 0.00272 0.00271 1.08980 D35 -1.06647 -0.00019 0.00000 0.00055 0.00054 -1.06593 D36 -1.03565 -0.00009 0.00000 -0.00452 -0.00452 -1.04017 D37 -3.10827 -0.00004 0.00000 -0.00328 -0.00328 -3.11155 D38 1.02136 -0.00015 0.00000 -0.00545 -0.00545 1.01591 D39 1.10476 0.00022 0.00000 -0.00784 -0.00783 1.09693 D40 -0.96786 0.00027 0.00000 -0.00660 -0.00659 -0.97445 D41 -3.12142 0.00016 0.00000 -0.00876 -0.00876 -3.13018 D42 3.12921 0.00003 0.00000 -0.00191 -0.00192 3.12729 D43 -1.11169 0.00000 0.00000 -0.00245 -0.00245 -1.11414 D44 1.03685 0.00005 0.00000 -0.00341 -0.00342 1.03343 D45 1.01233 0.00000 0.00000 -0.00120 -0.00120 1.01113 D46 3.05462 -0.00003 0.00000 -0.00174 -0.00173 3.05289 D47 -1.08003 0.00002 0.00000 -0.00270 -0.00271 -1.08273 D48 -1.03533 -0.00004 0.00000 -0.00125 -0.00125 -1.03658 D49 1.00696 -0.00007 0.00000 -0.00179 -0.00178 1.00518 D50 -3.12769 -0.00002 0.00000 -0.00275 -0.00276 -3.13045 D51 -1.04334 -0.00008 0.00000 0.00239 0.00240 -1.04095 D52 1.07475 -0.00002 0.00000 0.00214 0.00215 1.07690 D53 3.12427 0.00003 0.00000 0.00228 0.00229 3.12657 D54 -3.13491 -0.00007 0.00000 0.00085 0.00085 -3.13406 D55 -1.01681 -0.00001 0.00000 0.00060 0.00060 -1.01621 D56 1.03271 0.00004 0.00000 0.00074 0.00075 1.03346 D57 1.10569 -0.00003 0.00000 0.00154 0.00154 1.10723 D58 -3.05940 0.00004 0.00000 0.00129 0.00129 -3.05811 D59 -1.00988 0.00008 0.00000 0.00143 0.00143 -1.00844 D60 0.78019 -0.00014 0.00000 0.00886 0.00887 0.78906 D61 -1.34064 -0.00020 0.00000 0.00883 0.00884 -1.33180 D62 2.93272 -0.00016 0.00000 0.00793 0.00793 2.94066 D63 -1.30679 0.00023 0.00000 0.00273 0.00274 -1.30405 D64 2.85556 0.00016 0.00000 0.00271 0.00271 2.85827 D65 0.84574 0.00020 0.00000 0.00181 0.00181 0.84755 D66 2.86446 0.00006 0.00000 0.00834 0.00836 2.87282 D67 0.74363 -0.00001 0.00000 0.00832 0.00833 0.75196 D68 -1.26619 0.00003 0.00000 0.00742 0.00742 -1.25877 D69 3.02305 0.00014 0.00000 0.00208 0.00207 3.02511 D70 -1.17426 0.00005 0.00000 0.00308 0.00307 -1.17119 D71 0.94998 0.00019 0.00000 0.00169 0.00168 0.95166 D72 -1.16121 -0.00007 0.00000 0.00025 0.00026 -1.16095 D73 0.92467 -0.00017 0.00000 0.00126 0.00127 0.92594 D74 3.04891 -0.00003 0.00000 -0.00014 -0.00013 3.04878 D75 0.95682 0.00001 0.00000 -0.00524 -0.00524 0.95158 D76 3.04270 -0.00008 0.00000 -0.00424 -0.00424 3.03846 D77 -1.11625 0.00005 0.00000 -0.00563 -0.00563 -1.12188 D78 3.06980 0.00011 0.00000 -0.00541 -0.00541 3.06440 D79 -1.14190 -0.00013 0.00000 -0.00944 -0.00943 -1.15133 D80 0.99681 0.00007 0.00000 -0.00706 -0.00705 0.98976 D81 0.98246 0.00011 0.00000 0.00068 0.00068 0.98314 D82 3.05394 -0.00013 0.00000 -0.00334 -0.00334 3.05060 D83 -1.09053 0.00007 0.00000 -0.00096 -0.00096 -1.09149 D84 -1.15677 -0.00012 0.00000 0.00468 0.00468 -1.15209 D85 0.91471 -0.00036 0.00000 0.00066 0.00066 0.91537 D86 3.05343 -0.00016 0.00000 0.00304 0.00304 3.05646 D87 -1.77393 0.00038 0.00000 -0.00274 -0.00278 -1.77671 D88 0.29925 0.00269 0.00000 -0.00393 -0.00410 0.29515 D89 2.42610 -0.00291 0.00000 -0.03397 -0.03376 2.39234 D90 -1.51540 -0.00090 0.00000 -0.00832 -0.00826 -1.52366 D91 0.29124 0.00117 0.00000 -0.04133 -0.04126 0.24998 D92 2.84808 -0.00134 0.00000 0.00284 0.00270 2.85078 D93 1.14439 0.00079 0.00000 -0.03379 -0.03354 1.11085 D94 -3.04440 -0.00022 0.00000 -0.05078 -0.05074 -3.09514 D95 -0.95000 -0.00066 0.00000 -0.07299 -0.07329 -1.02329 D96 -0.62955 -0.00121 0.00000 -0.01882 -0.01851 -0.64806 D97 1.46485 -0.00222 0.00000 -0.03581 -0.03571 1.42914 D98 -2.72394 -0.00266 0.00000 -0.05802 -0.05826 -2.78221 D99 3.10602 0.00178 0.00000 -0.05462 -0.05442 3.05160 D100 -1.08277 0.00077 0.00000 -0.07160 -0.07161 -1.15438 D101 1.01163 0.00032 0.00000 -0.09382 -0.09417 0.91746 Item Value Threshold Converged? Maximum Force 0.021317 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.160624 0.001800 NO RMS Displacement 0.026622 0.001200 NO Predicted change in Energy=-1.747608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.353054 -0.106701 -0.234902 2 6 0 2.456167 -1.135663 -0.204888 3 6 0 3.609210 -0.612280 0.673498 4 1 0 3.325962 -0.726993 1.725154 5 1 0 4.470381 -1.263623 0.504004 6 6 0 3.968918 0.849888 0.418778 7 1 0 4.780882 1.145760 1.088092 8 1 0 4.344269 0.991732 -0.599138 9 6 0 2.916525 -1.400998 -1.656049 10 1 0 3.640530 -2.218890 -1.652161 11 1 0 3.393723 -0.530250 -2.104217 12 1 0 2.068339 -1.693287 -2.277830 13 6 0 1.912217 -2.440925 0.392991 14 1 0 2.727944 -3.165784 0.425242 15 1 0 1.111646 -2.867626 -0.211820 16 1 0 1.563801 -2.296928 1.417189 17 6 0 1.534966 1.389152 -0.205835 18 6 0 2.747947 1.728890 0.680538 19 1 0 2.453776 1.624599 1.730428 20 1 0 2.982537 2.784258 0.519943 21 6 0 1.729922 1.890160 -1.656189 22 1 0 1.742681 2.982354 -1.651825 23 1 0 2.666120 1.543931 -2.093141 24 1 0 0.904128 1.558214 -2.288190 25 6 0 0.273739 2.039943 0.379750 26 1 0 0.453685 3.113180 0.466662 27 1 0 -0.591941 1.899329 -0.268382 28 1 0 0.051294 1.647758 1.372988 29 8 0 0.220436 -0.522392 -0.713784 30 1 0 -0.544960 -0.785422 0.062727 31 6 0 -1.546635 -1.086637 1.059807 32 1 0 -1.396469 -2.165285 0.993635 33 8 0 -1.089438 -0.488828 2.159553 34 1 0 -0.485597 -1.055680 2.662417 35 6 0 -2.751914 -0.472494 0.433518 36 1 0 -2.990088 -0.973361 -0.498863 37 1 0 -3.593022 -0.588571 1.118950 38 1 0 -2.609556 0.590000 0.254120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508815 0.000000 3 C 2.484158 1.541103 0.000000 4 H 2.849377 2.156065 1.095157 0.000000 5 H 3.406197 2.139149 1.092974 1.757520 0.000000 6 C 2.860962 2.572894 1.527157 2.146292 2.173858 7 H 3.881878 3.504424 2.153000 2.455574 2.498539 8 H 3.207272 2.871614 2.175493 3.064849 2.513852 9 C 2.477762 1.545380 2.555128 3.471953 2.664427 10 H 3.420893 2.161179 2.826812 3.705531 2.500046 11 H 2.799654 2.202949 2.787268 3.835020 2.915449 12 H 2.683737 2.181385 3.500457 4.305719 3.700407 13 C 2.481031 1.535269 2.510461 2.590539 2.818256 14 H 3.418202 2.142970 2.712682 2.827561 2.580796 15 H 2.771555 2.192597 3.479684 3.638320 3.790294 16 H 2.751529 2.185404 2.752238 2.380073 3.217116 17 C 1.507154 2.687620 3.013544 3.378529 4.019671 18 C 2.480555 3.012437 2.494574 2.730694 3.457323 19 H 2.841040 3.371127 2.730523 2.508131 3.729965 20 H 3.403329 4.020973 3.457277 3.728184 4.312687 21 C 2.479827 3.433556 3.901458 4.564024 4.703499 22 H 3.420781 4.422753 4.670380 5.260230 5.487829 23 H 2.811011 3.284783 3.632211 4.491310 4.228815 24 H 2.681319 3.742452 4.560714 5.214824 5.336411 25 C 2.480081 3.897341 4.271527 4.333834 5.342359 26 H 3.415946 4.744847 4.886632 4.957893 5.940677 27 H 2.794331 4.301880 4.984475 5.120715 6.018966 28 H 2.712566 4.002567 4.272683 4.060408 5.362799 29 O 1.298056 2.373514 3.662843 3.954057 4.482685 30 H 2.037573 3.033324 4.202398 4.213207 5.057376 31 C 3.323363 4.198129 5.192012 4.930946 6.045223 32 H 3.647869 4.164059 5.250822 4.990507 5.955894 33 O 3.441686 4.310487 4.929594 4.443105 5.852584 34 H 3.560289 4.108749 4.573822 3.938842 5.409594 35 C 4.175087 5.288805 6.367183 6.218815 7.265838 36 H 4.436626 5.456598 6.712342 6.700704 7.533166 37 H 5.150610 6.216474 7.216033 6.946868 8.114945 38 H 4.053001 5.371234 6.347788 6.255301 7.322833 6 7 8 9 10 6 C 0.000000 7 H 1.093073 0.000000 8 H 1.094148 1.749600 0.000000 9 C 3.237116 4.182357 2.980046 0.000000 10 H 3.716722 4.486675 3.451406 1.092312 0.000000 11 H 2.932768 3.863166 2.342057 1.089392 1.765439 12 H 4.165529 5.171799 3.899640 1.091541 1.771864 13 C 3.880739 4.645074 4.322306 2.507718 2.686822 14 H 4.203056 4.821134 4.576768 2.735289 2.458663 15 H 4.730916 5.591094 5.049209 2.737587 2.981727 16 H 4.084589 4.723348 4.755193 3.475247 3.706723 17 C 2.570033 3.502779 2.864404 3.434641 4.420772 18 C 1.527067 2.153826 2.174676 3.909508 4.671526 19 H 2.148548 2.461160 3.066164 4.564712 5.255730 20 H 2.173699 2.498302 2.513922 4.717591 5.493858 21 C 3.225020 4.170560 2.959618 3.498535 4.531526 22 H 3.713615 4.484517 3.440782 4.537807 5.536674 23 H 2.913540 3.840703 2.313688 2.987701 3.911874 24 H 4.149981 5.157386 3.874064 3.634045 4.707329 25 C 3.882281 4.649264 4.315806 4.792585 5.796689 26 H 4.181106 4.793908 4.557753 5.563208 6.563258 27 H 4.730217 5.592416 5.029841 5.012695 6.065343 28 H 4.110340 4.764680 4.769621 5.165223 6.081538 29 O 4.149333 5.179494 4.394509 2.988094 3.931373 30 H 4.814157 5.757207 5.244130 3.913438 4.744892 31 C 5.880678 6.709834 6.463317 5.233975 5.961832 32 H 6.181352 7.009394 6.742385 5.119265 5.689857 33 O 5.514475 6.187129 6.271173 5.607015 6.316239 34 H 5.339271 5.921202 6.177154 5.508432 6.082233 35 C 6.849708 7.732414 7.318889 6.112250 6.947179 36 H 7.252177 8.209572 7.593710 6.034072 6.844453 37 H 7.729317 8.551674 8.273437 7.122840 7.915887 38 H 6.585665 7.458080 7.017487 6.176600 7.112478 11 12 13 14 15 11 H 0.000000 12 H 1.771846 0.000000 13 C 3.475858 2.777881 0.000000 14 H 3.713147 3.148003 1.091729 0.000000 15 H 3.775231 2.561783 1.090313 1.762715 0.000000 16 H 4.343968 3.777844 1.091379 1.759005 1.784323 17 C 3.277641 3.752210 3.894920 4.750674 4.277779 18 C 3.643569 4.574396 4.262451 4.901369 4.960015 19 H 4.497930 5.217572 4.313990 4.972570 5.074813 20 H 4.247499 5.358330 5.335188 5.956239 5.998291 21 C 2.971085 3.652678 4.794858 5.557965 5.010489 22 H 3.907554 4.728589 5.798445 6.563882 6.057564 23 H 2.198125 3.297125 4.756921 5.341113 5.041586 24 H 3.254783 3.453658 4.919155 5.745014 4.893101 25 C 4.744500 4.921415 4.771055 5.755414 5.013610 26 H 5.341144 5.765541 5.742893 6.678275 6.055022 27 H 5.015841 4.901211 5.054308 6.095747 5.062536 28 H 5.292117 5.344112 4.597907 5.588638 4.901495 29 O 3.464550 2.689234 2.787084 3.817394 2.558583 30 H 4.502663 3.623777 2.981188 4.063182 2.674938 31 C 5.893025 4.957407 3.773909 4.795576 3.443169 32 H 5.934304 4.788545 3.374041 4.281922 2.870026 33 O 6.187098 5.577872 3.992662 4.974569 4.015826 34 H 6.168144 5.597783 3.580322 4.447959 3.754407 35 C 6.649231 5.663619 5.062655 6.105958 4.591319 36 H 6.597465 5.410241 5.194395 6.193269 4.527125 37 H 7.694596 6.693991 5.853707 6.861332 5.394343 38 H 6.546455 5.788513 5.445385 6.528715 5.100944 16 17 18 19 20 16 H 0.000000 17 C 4.027682 0.000000 18 C 4.260525 1.540260 0.000000 19 H 4.033429 2.156099 1.095300 0.000000 20 H 5.351291 2.137413 1.092988 1.757746 0.000000 21 C 5.196629 1.546785 2.553953 3.473278 2.665335 22 H 6.109146 2.161556 2.832251 3.713326 2.508598 23 H 5.318808 2.205763 2.781043 3.830310 2.909766 24 H 5.387683 2.182370 3.498878 4.307564 3.702510 25 C 4.642089 1.535296 2.511759 2.597961 2.812694 26 H 5.604028 2.143290 2.688055 2.795235 2.550710 27 H 5.009686 2.188133 3.476255 3.653370 3.765827 28 H 4.224947 2.181936 2.785320 2.429037 3.257531 29 O 3.081339 2.374869 3.660699 3.946080 4.481653 30 H 2.926789 3.021091 4.188878 4.193071 5.039335 31 C 3.356685 4.150620 5.149221 4.878916 5.982364 32 H 2.993314 4.760889 5.695509 5.452566 6.625561 33 O 3.295453 4.001171 4.672396 4.147902 5.475618 34 H 2.700245 4.276301 4.705049 4.085634 5.600292 35 C 4.787647 4.717185 5.929214 5.760120 6.595289 36 H 5.114781 5.113066 6.451216 6.430769 7.129510 37 H 5.440611 5.653557 6.765406 6.468059 7.414362 38 H 5.206150 4.245853 5.493792 5.374683 6.013064 21 22 23 24 25 21 C 0.000000 22 H 1.092277 0.000000 23 H 1.089619 1.765378 0.000000 24 H 1.091581 1.770961 1.772813 0.000000 25 C 2.507578 2.678288 3.476306 2.783407 0.000000 26 H 2.762436 2.483267 3.729612 3.195313 1.091683 27 H 2.705021 2.921869 3.751135 2.536574 1.090527 28 H 3.471666 3.713682 4.343058 3.760262 1.090786 29 O 2.997846 3.934513 3.486214 2.697241 2.786435 30 H 3.910051 4.729601 4.514940 3.622057 2.958625 31 C 5.193629 5.893152 5.882880 4.920423 3.681269 32 H 5.765633 6.584141 6.308019 5.470610 4.566224 33 O 5.307378 5.881888 6.026752 5.286503 3.379444 34 H 5.677751 6.315348 6.269500 5.768214 3.920465 35 C 5.480498 6.040365 6.309126 4.989800 3.933168 36 H 5.640713 6.275038 6.393056 4.977497 4.528193 37 H 6.494554 6.992741 7.351323 6.036692 4.733640 38 H 4.916377 5.319582 5.852553 4.443732 3.229785 26 27 28 29 30 26 H 0.000000 27 H 1.762685 0.000000 28 H 1.769409 1.780769 0.000000 29 O 3.829522 2.592889 3.015423 0.000000 30 H 4.044695 2.705500 2.827131 1.121600 0.000000 31 C 4.689516 3.404633 3.182510 2.566426 1.445079 32 H 5.618093 4.331402 4.096245 2.868582 1.869674 33 O 4.268674 3.441754 2.546557 3.158000 2.186574 34 H 4.804475 4.163289 3.042935 3.490217 2.614375 35 C 4.809784 3.283853 3.638138 3.186480 2.259658 36 H 5.430619 3.749210 4.429909 3.249158 2.515821 37 H 5.523068 4.137732 4.283310 4.231520 3.231878 38 H 3.974300 2.461325 3.074222 3.191099 2.488167 31 32 33 34 35 31 C 0.000000 32 H 1.091059 0.000000 33 O 1.332609 2.064980 0.000000 34 H 1.922269 2.201306 0.968926 0.000000 35 C 1.490674 2.239755 2.396517 3.231763 0.000000 36 H 2.127403 2.487540 3.303698 4.033974 1.084863 37 H 2.106957 2.706765 2.713068 3.500939 1.091217 38 H 2.142440 3.100010 2.665579 3.608236 1.086896 36 37 38 36 H 0.000000 37 H 1.768873 0.000000 38 H 1.776481 1.761864 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8897245 0.4997031 0.4221281 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1065.3262397275 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01362 SCF Done: E(RB3LYP) = -638.733718404 A.U. after 13 cycles Convg = 0.1573D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001416252 -0.000391589 0.000268125 2 6 0.000337232 -0.000241097 -0.000011005 3 6 -0.000010404 0.000074602 0.000059441 4 1 0.000003754 0.000006951 -0.000014843 5 1 -0.000042188 -0.000026638 -0.000013595 6 6 0.000032251 0.000008778 -0.000077625 7 1 -0.000025009 -0.000011287 0.000012057 8 1 0.000026591 0.000005746 0.000018726 9 6 -0.000075488 0.000135374 -0.000143511 10 1 -0.000029010 0.000021512 0.000054472 11 1 0.000012981 -0.000018403 -0.000004450 12 1 0.000012809 -0.000006608 -0.000014591 13 6 -0.000104564 -0.000000979 -0.000029211 14 1 -0.000011036 0.000018863 -0.000046550 15 1 -0.000012524 -0.000012523 -0.000000433 16 1 0.000021224 -0.000029918 0.000045601 17 6 0.000076737 0.000408494 -0.000166989 18 6 0.000045979 -0.000046493 0.000062883 19 1 0.000018390 -0.000031222 -0.000007052 20 1 -0.000052728 -0.000010038 0.000010667 21 6 0.000045522 -0.000165494 -0.000132122 22 1 -0.000008335 -0.000026435 0.000067160 23 1 -0.000002721 0.000034668 0.000002541 24 1 0.000005374 0.000022269 -0.000007059 25 6 -0.000004577 -0.000080680 0.000062762 26 1 0.000011953 -0.000032297 -0.000016553 27 1 0.000049110 0.000133793 -0.000015335 28 1 -0.000034235 0.000033407 -0.000005601 29 8 0.003204136 0.001384132 -0.002095042 30 1 -0.002743088 -0.001676183 0.002611717 31 6 0.000461887 0.000489374 -0.001970950 32 1 -0.000560481 -0.000206293 0.001098916 33 8 -0.000218117 0.000367833 -0.000742030 34 1 0.000070428 -0.000223833 0.000256283 35 6 0.005144405 -0.001021595 0.000629621 36 1 -0.000531381 -0.001354172 -0.002525050 37 1 -0.003181845 -0.000871405 0.002459761 38 1 -0.000516778 0.003339386 0.000318862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144405 RMS 0.000973906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004090608 RMS 0.000505167 Search for a saddle point. Step number 2 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03360 -0.00051 0.00205 0.00223 0.00316 Eigenvalues --- 0.00367 0.00405 0.00416 0.00568 0.00726 Eigenvalues --- 0.00856 0.00957 0.01144 0.02232 0.02357 Eigenvalues --- 0.03437 0.03518 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04236 0.04294 0.04306 0.04364 Eigenvalues --- 0.04392 0.04461 0.04500 0.04572 0.04606 Eigenvalues --- 0.04636 0.04729 0.04733 0.04791 0.05463 Eigenvalues --- 0.05798 0.05845 0.06445 0.06708 0.07077 Eigenvalues --- 0.07380 0.07882 0.08171 0.08624 0.09732 Eigenvalues --- 0.10375 0.10643 0.11497 0.11823 0.11896 Eigenvalues --- 0.12060 0.12203 0.12311 0.12567 0.13504 Eigenvalues --- 0.14155 0.14246 0.14501 0.14542 0.14701 Eigenvalues --- 0.14913 0.15141 0.15195 0.15485 0.15542 Eigenvalues --- 0.17293 0.18065 0.18179 0.18825 0.19962 Eigenvalues --- 0.20888 0.22486 0.23858 0.25987 0.26110 Eigenvalues --- 0.26278 0.26355 0.26811 0.27496 0.27714 Eigenvalues --- 0.29694 0.31482 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33587 0.33635 0.33661 0.33745 Eigenvalues --- 0.33842 0.33895 0.33920 0.33987 0.34021 Eigenvalues --- 0.34077 0.34160 0.34490 0.34669 0.34765 Eigenvalues --- 0.34947 0.36231 0.38220 0.38400 0.38868 Eigenvalues --- 0.43433 0.51872 0.535011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D96 D91 1 0.61589 -0.56857 0.17303 0.14447 -0.13714 D101 D97 R33 D100 D98 1 -0.13506 0.13239 -0.11844 -0.11615 0.11348 RFO step: Lambda0=2.046586586D-04 Lambda=-1.69870832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.02384156 RMS(Int)= 0.00075439 Iteration 2 RMS(Cart)= 0.00089119 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85125 0.00016 0.00000 0.00079 0.00079 2.85204 R2 2.84811 0.00029 0.00000 0.00067 0.00067 2.84878 R3 2.45297 -0.00108 0.00000 0.00215 0.00215 2.45512 R4 2.91226 -0.00001 0.00000 -0.00014 -0.00014 2.91213 R5 2.92034 0.00005 0.00000 0.00004 0.00004 2.92039 R6 2.90124 0.00005 0.00000 -0.00004 -0.00004 2.90120 R7 2.06955 -0.00001 0.00000 0.00001 0.00001 2.06955 R8 2.06542 -0.00002 0.00000 0.00004 0.00004 2.06546 R9 2.88591 -0.00003 0.00000 0.00030 0.00030 2.88621 R10 2.06561 -0.00002 0.00000 0.00003 0.00003 2.06564 R11 2.06764 -0.00001 0.00000 -0.00005 -0.00005 2.06759 R12 2.88574 0.00001 0.00000 0.00029 0.00029 2.88603 R13 2.06417 -0.00003 0.00000 -0.00002 -0.00002 2.06415 R14 2.05865 -0.00001 0.00000 -0.00031 -0.00031 2.05834 R15 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 R16 2.06307 -0.00002 0.00000 -0.00003 -0.00003 2.06304 R17 2.06039 0.00001 0.00000 0.00008 0.00008 2.06047 R18 2.06241 0.00004 0.00000 -0.00013 -0.00013 2.06228 R19 2.91067 0.00003 0.00000 0.00003 0.00003 2.91070 R20 2.92300 0.00004 0.00000 0.00002 0.00002 2.92302 R21 2.90129 0.00001 0.00000 -0.00026 -0.00026 2.90103 R22 2.06982 -0.00001 0.00000 0.00005 0.00005 2.06987 R23 2.06545 -0.00002 0.00000 0.00004 0.00004 2.06549 R24 2.06410 -0.00003 0.00000 0.00001 0.00001 2.06412 R25 2.05908 -0.00001 0.00000 -0.00025 -0.00025 2.05883 R26 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 R27 2.06298 -0.00003 0.00000 0.00001 0.00001 2.06299 R28 2.06080 -0.00004 0.00000 0.00013 0.00013 2.06093 R29 2.06129 -0.00001 0.00000 -0.00021 -0.00021 2.06108 R30 2.11952 0.00317 0.00000 0.00294 0.00294 2.12245 R31 2.73080 -0.00090 0.00000 0.00768 0.00768 2.73849 R32 2.06180 0.00006 0.00000 -0.00001 -0.00001 2.06180 R33 2.51827 -0.00038 0.00000 -0.00087 -0.00087 2.51739 R34 2.81696 -0.00107 0.00000 0.00157 0.00157 2.81854 R35 1.83100 0.00031 0.00000 0.00031 0.00031 1.83131 R36 2.05009 0.00291 0.00000 0.00320 0.00320 2.05330 R37 2.06210 0.00409 0.00000 0.00593 0.00593 2.06803 R38 2.05394 0.00314 0.00000 0.00266 0.00266 2.05660 A1 2.19966 -0.00011 0.00000 -0.00419 -0.00432 2.19534 A2 2.01183 -0.00027 0.00000 -0.00290 -0.00304 2.00880 A3 2.01559 0.00034 0.00000 -0.00231 -0.00246 2.01313 A4 1.90365 0.00002 0.00000 -0.00197 -0.00198 1.90168 A5 1.89252 -0.00005 0.00000 0.00301 0.00302 1.89554 A6 1.90552 -0.00002 0.00000 -0.00038 -0.00038 1.90514 A7 1.95051 0.00003 0.00000 0.00064 0.00064 1.95115 A8 1.90907 0.00000 0.00000 0.00010 0.00010 1.90917 A9 1.90208 0.00002 0.00000 -0.00140 -0.00141 1.90068 A10 1.89468 -0.00001 0.00000 -0.00031 -0.00031 1.89437 A11 1.87416 -0.00002 0.00000 0.00031 0.00033 1.87449 A12 1.98922 0.00002 0.00000 -0.00013 -0.00016 1.98906 A13 1.86531 0.00000 0.00000 0.00005 0.00005 1.86537 A14 1.89798 0.00001 0.00000 0.00014 0.00015 1.89813 A15 1.93813 0.00000 0.00000 -0.00006 -0.00006 1.93807 A16 1.90921 -0.00001 0.00000 -0.00012 -0.00012 1.90910 A17 1.93917 -0.00002 0.00000 -0.00021 -0.00022 1.93895 A18 1.91155 0.00006 0.00000 0.00069 0.00069 1.91224 A19 1.85432 0.00001 0.00000 -0.00013 -0.00013 1.85419 A20 1.91045 -0.00001 0.00000 -0.00012 -0.00012 1.91033 A21 1.93814 -0.00002 0.00000 -0.00014 -0.00014 1.93800 A22 1.89934 -0.00010 0.00000 -0.00062 -0.00062 1.89872 A23 1.96012 0.00004 0.00000 0.00095 0.00095 1.96107 A24 1.92773 0.00004 0.00000 0.00017 0.00017 1.92790 A25 1.88558 0.00002 0.00000 -0.00040 -0.00040 1.88519 A26 1.89291 0.00002 0.00000 -0.00026 -0.00026 1.89265 A27 1.89660 -0.00001 0.00000 0.00011 0.00011 1.89671 A28 1.88731 -0.00005 0.00000 0.00028 0.00028 1.88759 A29 1.95719 0.00002 0.00000 0.00003 0.00003 1.95722 A30 1.94593 0.00004 0.00000 0.00045 0.00045 1.94638 A31 1.88092 0.00000 0.00000 -0.00033 -0.00033 1.88059 A32 1.87383 0.00000 0.00000 -0.00035 -0.00035 1.87347 A33 1.91537 -0.00001 0.00000 -0.00012 -0.00012 1.91525 A34 1.90188 -0.00003 0.00000 -0.00238 -0.00239 1.89949 A35 1.89505 -0.00004 0.00000 0.00322 0.00323 1.89828 A36 1.90595 0.00008 0.00000 -0.00006 -0.00006 1.90588 A37 1.94861 0.00002 0.00000 0.00056 0.00056 1.94917 A38 1.91128 -0.00002 0.00000 -0.00021 -0.00021 1.91108 A39 1.90062 -0.00001 0.00000 -0.00110 -0.00111 1.89951 A40 1.98674 0.00002 0.00000 0.00007 0.00004 1.98678 A41 1.90100 0.00003 0.00000 0.00001 0.00003 1.90103 A42 1.93800 -0.00002 0.00000 -0.00006 -0.00006 1.93794 A43 1.89558 -0.00001 0.00000 -0.00038 -0.00038 1.89520 A44 1.87282 -0.00002 0.00000 0.00032 0.00033 1.87315 A45 1.86547 0.00000 0.00000 0.00003 0.00002 1.86549 A46 1.89822 -0.00010 0.00000 -0.00065 -0.00065 1.89757 A47 1.96209 0.00004 0.00000 0.00129 0.00129 1.96338 A48 1.92734 0.00004 0.00000 0.00011 0.00011 1.92745 A49 1.88525 0.00002 0.00000 -0.00052 -0.00052 1.88473 A50 1.89149 0.00002 0.00000 -0.00045 -0.00045 1.89104 A51 1.89778 -0.00001 0.00000 0.00015 0.00014 1.89793 A52 1.88776 -0.00007 0.00000 0.00023 0.00023 1.88799 A53 1.95063 0.00003 0.00000 -0.00033 -0.00033 1.95030 A54 1.94167 0.00009 0.00000 -0.00014 -0.00014 1.94153 A55 1.88066 -0.00004 0.00000 -0.00028 -0.00028 1.88038 A56 1.89082 -0.00001 0.00000 0.00043 0.00043 1.89126 A57 1.91021 -0.00001 0.00000 0.00011 0.00011 1.91032 A58 1.99888 -0.00059 0.00000 -0.00429 -0.00429 1.99459 A59 1.63967 0.00012 0.00000 0.00136 0.00136 1.64103 A60 1.81120 -0.00009 0.00000 -0.00791 -0.00791 1.80329 A61 1.75655 0.00050 0.00000 0.00067 0.00067 1.75722 A62 2.03346 0.00005 0.00000 0.00091 0.00093 2.03438 A63 2.08645 0.00018 0.00000 0.00063 0.00061 2.08706 A64 2.02562 -0.00050 0.00000 0.00161 0.00159 2.02721 A65 1.96024 0.00005 0.00000 0.00171 0.00171 1.96195 A66 1.92665 -0.00016 0.00000 0.00260 0.00259 1.92923 A67 1.89178 -0.00044 0.00000 -0.00524 -0.00524 1.88653 A68 1.94570 0.00094 0.00000 0.00060 0.00059 1.94629 A69 1.89812 0.00001 0.00000 -0.00530 -0.00531 1.89282 A70 1.91582 0.00003 0.00000 0.00724 0.00722 1.92304 A71 1.88454 -0.00041 0.00000 -0.00032 -0.00033 1.88421 A72 3.12068 0.00036 0.00000 0.01047 0.01047 3.13115 A73 3.17065 0.00046 0.00000 0.03788 0.03788 3.20853 D1 0.60057 0.00007 0.00000 0.01987 0.01986 0.62042 D2 -1.52720 0.00005 0.00000 0.01844 0.01842 -1.50878 D3 2.68576 0.00006 0.00000 0.01860 0.01858 2.70434 D4 -2.91273 0.00001 0.00000 -0.01056 -0.01055 -2.92329 D5 1.24268 0.00000 0.00000 -0.01200 -0.01199 1.23069 D6 -0.82754 0.00001 0.00000 -0.01184 -0.01183 -0.83937 D7 -0.60736 -0.00007 0.00000 -0.01989 -0.01988 -0.62724 D8 1.51857 -0.00009 0.00000 -0.01869 -0.01867 1.49990 D9 -2.69444 -0.00008 0.00000 -0.01818 -0.01817 -2.71261 D10 2.90664 0.00010 0.00000 0.01071 0.01071 2.91734 D11 -1.25062 0.00007 0.00000 0.01192 0.01191 -1.23871 D12 0.81956 0.00009 0.00000 0.01242 0.01241 0.83197 D13 1.75169 -0.00021 0.00000 0.00609 0.00609 1.75778 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1.10899 -0.00004 0.00000 0.00270 0.00270 1.11169 D33 -3.12200 -0.00004 0.00000 -0.00286 -0.00285 -3.12486 D34 1.08980 -0.00002 0.00000 -0.00265 -0.00264 1.08716 D35 -1.06593 -0.00005 0.00000 -0.00285 -0.00285 -1.06878 D36 -1.04017 -0.00003 0.00000 -0.00542 -0.00542 -1.04559 D37 -3.11155 -0.00001 0.00000 -0.00521 -0.00521 -3.11676 D38 1.01591 -0.00004 0.00000 -0.00541 -0.00542 1.01049 D39 1.09693 0.00001 0.00000 -0.00545 -0.00546 1.09148 D40 -0.97445 0.00003 0.00000 -0.00525 -0.00525 -0.97969 D41 -3.13018 0.00000 0.00000 -0.00545 -0.00545 -3.13563 D42 3.12729 0.00000 0.00000 -0.00253 -0.00253 3.12476 D43 -1.11414 -0.00001 0.00000 -0.00289 -0.00289 -1.11703 D44 1.03343 -0.00001 0.00000 -0.00273 -0.00274 1.03069 D45 1.01113 0.00000 0.00000 -0.00214 -0.00214 1.00899 D46 3.05289 -0.00002 0.00000 -0.00250 -0.00250 3.05039 D47 -1.08273 -0.00002 0.00000 -0.00234 -0.00235 -1.08508 D48 -1.03658 -0.00002 0.00000 -0.00226 -0.00226 -1.03884 D49 1.00518 -0.00003 0.00000 -0.00262 -0.00262 1.00256 D50 -3.13045 -0.00003 0.00000 -0.00245 -0.00247 -3.13291 D51 -1.04095 -0.00001 0.00000 0.00243 0.00244 -1.03851 D52 1.07690 0.00002 0.00000 0.00200 0.00201 1.07890 D53 3.12657 0.00003 0.00000 0.00201 0.00202 3.12859 D54 -3.13406 -0.00002 0.00000 0.00223 0.00224 -3.13182 D55 -1.01621 0.00001 0.00000 0.00180 0.00180 -1.01441 D56 1.03346 0.00002 0.00000 0.00181 0.00181 1.03527 D57 1.10723 -0.00001 0.00000 0.00255 0.00255 1.10977 D58 -3.05811 0.00002 0.00000 0.00212 0.00211 -3.05600 D59 -1.00844 0.00003 0.00000 0.00212 0.00212 -1.00632 D60 0.78906 0.00003 0.00000 0.00774 0.00775 0.79681 D61 -1.33180 -0.00001 0.00000 0.00796 0.00796 -1.32384 D62 2.94066 0.00000 0.00000 0.00795 0.00796 2.94861 D63 -1.30405 0.00009 0.00000 0.00495 0.00496 -1.29910 D64 2.85827 0.00005 0.00000 0.00516 0.00517 2.86344 D65 0.84755 0.00006 0.00000 0.00516 0.00516 0.85270 D66 2.87282 0.00010 0.00000 0.00612 0.00612 2.87894 D67 0.75196 0.00006 0.00000 0.00633 0.00633 0.75829 D68 -1.25877 0.00007 0.00000 0.00633 0.00633 -1.25244 D69 3.02511 0.00004 0.00000 -0.00313 -0.00313 3.02198 D70 -1.17119 0.00002 0.00000 -0.00341 -0.00341 -1.17460 D71 0.95166 0.00005 0.00000 -0.00225 -0.00225 0.94941 D72 -1.16095 -0.00001 0.00000 -0.00364 -0.00364 -1.16459 D73 0.92594 -0.00004 0.00000 -0.00391 -0.00391 0.92202 D74 3.04878 0.00000 0.00000 -0.00275 -0.00276 3.04603 D75 0.95158 -0.00003 0.00000 -0.00428 -0.00428 0.94730 D76 3.03846 -0.00005 0.00000 -0.00456 -0.00456 3.03391 D77 -1.12188 -0.00001 0.00000 -0.00340 -0.00340 -1.12527 D78 3.06440 0.00000 0.00000 -0.00250 -0.00251 3.06189 D79 -1.15133 -0.00007 0.00000 -0.00290 -0.00291 -1.15424 D80 0.98976 0.00001 0.00000 -0.00310 -0.00310 0.98666 D81 0.98314 0.00000 0.00000 0.00056 0.00056 0.98370 D82 3.05060 -0.00007 0.00000 0.00016 0.00016 3.05076 D83 -1.09149 0.00000 0.00000 -0.00004 -0.00003 -1.09153 D84 -1.15209 -0.00001 0.00000 0.00070 0.00070 -1.15139 D85 0.91537 -0.00008 0.00000 0.00030 0.00030 0.91567 D86 3.05646 0.00000 0.00000 0.00011 0.00011 3.05657 D87 -1.77671 0.00011 0.00000 -0.01054 -0.01050 -1.78721 D88 0.29515 0.00015 0.00000 -0.01141 -0.01145 0.28369 D89 2.39234 -0.00025 0.00000 -0.01441 -0.01441 2.37793 D90 -1.52366 -0.00002 0.00000 -0.01795 -0.01796 -1.54161 D91 0.24998 0.00009 0.00000 -0.02047 -0.02046 0.22952 D92 2.85078 -0.00034 0.00000 -0.01467 -0.01466 2.83611 D93 1.11085 0.00013 0.00000 -0.08520 -0.08520 1.02565 D94 -3.09514 -0.00023 0.00000 -0.09333 -0.09332 3.09473 D95 -1.02329 -0.00045 0.00000 -0.09667 -0.09667 -1.11997 D96 -0.64806 -0.00038 0.00000 -0.08741 -0.08741 -0.73547 D97 1.42914 -0.00073 0.00000 -0.09554 -0.09553 1.33360 D98 -2.78221 -0.00095 0.00000 -0.09888 -0.09888 -2.88109 D99 3.05160 0.00012 0.00000 -0.09351 -0.09351 2.95810 D100 -1.15438 -0.00023 0.00000 -0.10163 -0.10163 -1.25602 D101 0.91746 -0.00045 0.00000 -0.10498 -0.10498 0.81248 Item Value Threshold Converged? Maximum Force 0.004091 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.204837 0.001800 NO RMS Displacement 0.024008 0.001200 NO Predicted change in Energy=-4.270135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.347390 -0.109467 -0.227267 2 6 0 2.453827 -1.135622 -0.202994 3 6 0 3.602451 -0.612549 0.681220 4 1 0 3.313859 -0.728089 1.731336 5 1 0 4.464803 -1.263381 0.515663 6 6 0 3.962806 0.850066 0.429052 7 1 0 4.769725 1.146492 1.104222 8 1 0 4.345618 0.991926 -0.586048 9 6 0 2.918711 -1.393906 -1.654008 10 1 0 3.642674 -2.211824 -1.651161 11 1 0 3.397613 -0.521736 -2.097170 12 1 0 2.072688 -1.683810 -2.279838 13 6 0 1.912898 -2.445881 0.386591 14 1 0 2.729564 -3.169917 0.412384 15 1 0 1.111997 -2.869646 -0.219917 16 1 0 1.565989 -2.310143 1.412354 17 6 0 1.532162 1.386593 -0.211329 18 6 0 2.739628 1.728972 0.681561 19 1 0 2.438907 1.626468 1.729798 20 1 0 2.974718 2.784177 0.520468 21 6 0 1.737763 1.878023 -1.663502 22 1 0 1.749037 2.970246 -1.665740 23 1 0 2.677473 1.530990 -2.091864 24 1 0 0.916898 1.541543 -2.299547 25 6 0 0.268903 2.045223 0.360593 26 1 0 0.451108 3.118596 0.440899 27 1 0 -0.592425 1.902402 -0.292953 28 1 0 0.038255 1.660566 1.354783 29 8 0 0.220860 -0.525429 -0.723058 30 1 0 -0.550341 -0.797152 0.046935 31 6 0 -1.541975 -1.086990 1.063143 32 1 0 -1.405373 -2.167467 0.997462 33 8 0 -1.052704 -0.489606 2.148668 34 1 0 -0.456972 -1.065943 2.650734 35 6 0 -2.751325 -0.459527 0.456224 36 1 0 -2.962807 -0.899846 -0.514344 37 1 0 -3.602126 -0.652526 1.116905 38 1 0 -2.637102 0.618702 0.362514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509234 0.000000 3 C 2.482688 1.541031 0.000000 4 H 2.843558 2.155776 1.095161 0.000000 5 H 3.406131 2.139349 1.092997 1.757574 0.000000 6 C 2.862142 2.572831 1.527314 2.146543 2.173973 7 H 3.881066 3.504318 2.153065 2.454968 2.499374 8 H 3.214213 2.872641 2.175456 3.064840 2.512843 9 C 2.480811 1.545403 2.555642 3.472752 2.667378 10 H 3.422822 2.160730 2.828303 3.708217 2.504110 11 H 2.805338 2.203518 2.787411 3.834978 2.918189 12 H 2.686571 2.181527 3.500806 4.306208 3.703215 13 C 2.481018 1.535249 2.510478 2.592651 2.815525 14 H 3.418467 2.143146 2.715572 2.836117 2.580039 15 H 2.770209 2.192632 3.479784 3.638936 3.789785 16 H 2.753021 2.185659 2.750192 2.379012 3.209811 17 C 1.507511 2.685350 3.013189 3.379389 4.018863 18 C 2.478741 3.011648 2.495433 2.732932 3.458024 19 H 2.834605 3.371209 2.732499 2.511868 3.732238 20 H 3.403010 4.019894 3.457982 3.730580 4.313131 21 C 2.482997 3.424601 3.895861 4.560792 4.696160 22 H 3.422740 4.415258 4.666881 5.259893 5.482471 23 H 2.817258 3.275465 3.624961 4.486121 4.219272 24 H 2.684306 3.731608 4.553820 5.210055 5.327348 25 C 2.480202 3.899910 4.275406 4.340732 5.345698 26 H 3.416161 4.745930 4.889801 4.965637 5.942815 27 H 2.795498 4.303177 4.987081 5.126040 6.020929 28 H 2.711038 4.010028 4.280681 4.071492 5.371025 29 O 1.299193 2.372540 3.662614 3.953703 4.482193 30 H 2.037027 3.033488 4.205006 4.215925 5.058532 31 C 3.311969 4.191886 5.180355 4.914715 6.034255 32 H 3.648702 4.171237 5.253196 4.988139 5.958898 33 O 3.398533 4.271231 4.882518 4.392940 5.805886 34 H 3.528946 4.076931 4.534695 3.895973 5.368554 35 C 4.170032 5.290112 6.359599 6.203588 7.261006 36 H 4.391459 5.430696 6.679411 6.668518 7.507494 37 H 5.157462 6.216919 7.217849 6.943637 8.112335 38 H 4.093195 5.414334 6.367854 6.253116 7.348655 6 7 8 9 10 6 C 0.000000 7 H 1.093088 0.000000 8 H 1.094120 1.749506 0.000000 9 C 3.234916 4.181831 2.978052 0.000000 10 H 3.715500 4.487836 3.448566 1.092300 0.000000 11 H 2.929690 3.861942 2.339525 1.089229 1.765043 12 H 4.163071 5.170734 3.898038 1.091542 1.771691 13 C 3.881648 4.645600 4.322345 2.506462 2.683158 14 H 4.204929 4.824135 4.574870 2.731294 2.451516 15 H 4.731229 5.591215 5.049960 2.738365 2.980858 16 H 4.086384 4.723050 4.756429 3.474468 3.702352 17 C 2.570209 3.502875 2.865608 3.425641 4.413160 18 C 1.527220 2.153884 2.174689 3.903757 4.667650 19 H 2.148722 2.460576 3.066160 4.561032 5.254753 20 H 2.173812 2.498965 2.513147 4.710399 5.488366 21 C 3.222777 4.169919 2.957530 3.478541 4.511727 22 H 3.712693 4.485902 3.438272 4.518196 5.517238 23 H 2.910457 3.839313 2.311013 2.967310 3.890307 24 H 4.147403 5.156160 3.872244 3.611210 4.683804 25 C 3.883041 4.649527 4.315689 4.786200 5.792403 26 H 4.180716 4.793708 4.554619 5.553411 6.555622 27 H 4.730627 5.592508 5.029825 5.004617 6.058683 28 H 4.112904 4.765905 4.771507 5.165234 6.084647 29 O 4.149880 5.179425 4.397132 2.983173 3.926081 30 H 4.819526 5.761832 5.250894 3.909430 4.739852 31 C 5.869998 6.695348 6.457978 5.232096 5.959302 32 H 6.184330 7.008962 6.750049 5.130925 5.700872 33 O 5.468742 6.137456 6.230208 5.572274 6.281027 34 H 5.304846 5.882595 6.146255 5.480292 6.051978 35 C 6.840711 7.717862 7.318446 6.121720 6.956640 36 H 7.205297 8.160840 7.549638 6.011255 6.829789 37 H 7.743327 8.562974 8.292823 7.123828 7.910798 38 H 6.604297 7.462558 7.056730 6.243717 7.176513 11 12 13 14 15 11 H 0.000000 12 H 1.771782 0.000000 13 C 3.475022 2.777792 0.000000 14 H 3.709045 3.144529 1.091713 0.000000 15 H 3.776348 2.563671 1.090354 1.762524 0.000000 16 H 4.343963 3.779064 1.091312 1.758709 1.784226 17 C 3.267725 3.741427 3.897476 4.752322 4.276936 18 C 3.635929 4.567470 4.266133 4.906289 4.960760 19 H 4.492170 5.212413 4.320292 4.982506 5.077118 20 H 4.237916 5.349606 5.338435 5.960118 5.998634 21 C 2.949918 3.630248 4.788496 5.547492 5.001588 22 H 3.885598 4.705540 5.794250 6.556037 6.049840 23 H 2.175388 3.276590 4.747927 5.326584 5.031948 24 H 3.232959 3.426243 4.909877 5.730461 4.880729 25 C 4.734840 4.912352 4.782615 5.766734 5.020332 26 H 5.326885 5.752829 5.753536 6.688614 6.060734 27 H 5.005202 4.889934 5.064186 6.104222 5.067823 28 H 5.288072 5.341745 4.616772 5.609351 4.914817 29 O 3.461208 2.682290 2.789704 3.817872 2.557857 30 H 4.501043 3.616672 2.983491 4.064645 2.670170 31 C 5.891233 4.959588 3.773653 4.796678 3.444949 32 H 5.945910 4.803283 3.385498 4.294755 2.883091 33 O 6.150894 5.550303 3.965693 4.950182 3.995087 34 H 6.139754 5.575974 3.556242 4.426164 3.735726 35 C 6.658313 5.679437 5.070052 6.114596 4.603379 36 H 6.565307 5.393309 5.193689 6.197995 4.535508 37 H 7.703489 6.693648 5.845081 6.850103 5.378259 38 H 6.615771 5.870750 5.485867 6.569415 5.153983 16 17 18 19 20 16 H 0.000000 17 C 4.037741 0.000000 18 C 4.269185 1.540276 0.000000 19 H 4.044709 2.155853 1.095327 0.000000 20 H 5.360231 2.137694 1.093012 1.757800 0.000000 21 C 5.199148 1.546797 2.554460 3.474100 2.668501 22 H 6.114792 2.161088 2.834052 3.716361 2.513249 23 H 5.316884 2.206582 2.781177 3.830292 2.912578 24 H 5.388415 2.182479 3.499211 4.308056 3.705570 25 C 4.664531 1.535159 2.511478 2.599808 2.809458 26 H 5.626535 2.143342 2.688177 2.799830 2.546915 27 H 5.031139 2.187828 3.475965 3.654673 3.763468 28 H 4.254858 2.181633 2.784838 2.430006 3.252906 29 O 3.091046 2.374280 3.660529 3.945491 4.481471 30 H 2.938089 3.028574 4.196183 4.200187 5.047395 31 C 3.358198 4.146470 5.138811 4.863611 5.973353 32 H 3.003578 4.766721 5.697637 5.450573 6.628084 33 O 3.273235 3.971302 4.632092 4.104214 5.439561 34 H 2.678431 4.261806 4.680539 4.059965 5.580139 35 C 4.793555 4.711905 5.915309 5.736888 6.581285 36 H 5.119678 5.052165 6.392077 6.371575 7.063786 37 H 5.435476 5.681824 6.788145 6.485641 7.444565 38 H 5.229366 4.278050 5.499429 5.352656 6.017205 21 22 23 24 25 21 C 0.000000 22 H 1.092283 0.000000 23 H 1.089487 1.764945 0.000000 24 H 1.091601 1.770695 1.772814 0.000000 25 C 2.506485 2.674414 3.475657 2.783871 0.000000 26 H 2.760979 2.478821 3.727209 3.195951 1.091686 27 H 2.703475 2.916724 3.750502 2.536670 1.090598 28 H 3.470685 3.710201 4.342999 3.760360 1.090675 29 O 2.993661 3.929849 3.483882 2.691125 2.790136 30 H 3.913768 4.734309 4.518130 3.623295 2.974666 31 C 5.194476 5.893957 5.883166 4.925741 3.685595 32 H 5.772869 6.590829 6.316023 5.479047 4.577724 33 O 5.284412 5.862596 5.998262 5.271766 3.371826 34 H 5.665371 6.307871 6.249884 5.761231 3.930775 35 C 5.487193 6.043123 6.318763 5.005439 3.924881 36 H 5.579649 6.205224 6.341159 4.919293 4.459024 37 H 6.530602 7.035804 7.382229 6.075168 4.778569 38 H 4.982979 5.374178 5.924606 4.535319 3.237256 26 27 28 29 30 26 H 0.000000 27 H 1.762563 0.000000 28 H 1.769599 1.780807 0.000000 29 O 3.832327 2.596302 3.021480 0.000000 30 H 4.060935 2.721192 2.845574 1.123154 0.000000 31 C 4.695372 3.417178 3.182962 2.571664 1.449146 32 H 5.630164 4.346249 4.106772 2.881165 1.874124 33 O 4.265800 3.448923 2.538442 3.141665 2.182712 34 H 4.818542 4.182668 3.059181 3.483402 2.619301 35 C 4.801956 3.286461 3.617176 3.198271 2.264032 36 H 5.358655 3.676999 4.365286 3.212396 2.479027 37 H 5.577370 4.192094 4.319648 4.244625 3.237151 38 H 3.973998 2.501645 3.037699 3.264268 2.541418 31 32 33 34 35 31 C 0.000000 32 H 1.091057 0.000000 33 O 1.332148 2.065156 0.000000 34 H 1.923050 2.201393 0.969088 0.000000 35 C 1.491505 2.240889 2.398037 3.232286 0.000000 36 H 2.131256 2.513567 3.302790 4.040362 1.086558 37 H 2.106151 2.671149 2.755110 3.523570 1.094354 38 H 2.144660 3.111760 2.632300 3.581472 1.088304 36 37 38 36 H 0.000000 37 H 1.769426 0.000000 38 H 1.783522 1.765332 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8896065 0.5018471 0.4236985 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1065.9779377205 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01361 SCF Done: E(RB3LYP) = -638.734042212 A.U. after 12 cycles Convg = 0.1512D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001202750 -0.000333224 -0.000399503 2 6 0.000335637 -0.000229933 0.000137031 3 6 -0.000008600 0.000052657 0.000040508 4 1 0.000004037 0.000001176 -0.000010509 5 1 -0.000027099 -0.000016770 -0.000010674 6 6 0.000028691 0.000006937 -0.000046371 7 1 -0.000018474 -0.000010238 0.000011721 8 1 0.000015293 0.000004570 0.000013383 9 6 -0.000071937 0.000115989 -0.000092351 10 1 -0.000024088 0.000016781 0.000037972 11 1 0.000026103 -0.000027613 -0.000001796 12 1 0.000009621 0.000000942 -0.000009458 13 6 -0.000091046 0.000004795 -0.000042036 14 1 -0.000009043 0.000020965 -0.000023320 15 1 -0.000003195 -0.000006672 -0.000001685 16 1 -0.000057847 -0.000020327 0.000102129 17 6 0.000081287 0.000443777 0.000080669 18 6 0.000033600 -0.000040725 0.000043098 19 1 0.000012415 -0.000015138 -0.000001475 20 1 -0.000032226 -0.000008999 0.000004991 21 6 0.000029559 -0.000154052 -0.000073223 22 1 -0.000012746 -0.000020996 0.000056423 23 1 -0.000003480 0.000052957 0.000003476 24 1 0.000010191 0.000014107 -0.000004353 25 6 -0.000043427 -0.000117300 -0.000018742 26 1 0.000017955 -0.000030970 0.000003122 27 1 0.000030834 0.000104785 0.000009889 28 1 -0.000025830 0.000051605 0.000027562 29 8 0.001509757 0.000668183 -0.000350333 30 1 -0.001509490 -0.000931899 0.001392348 31 6 0.000141808 0.001343244 -0.002360087 32 1 -0.000545358 -0.000160068 0.000888622 33 8 -0.000500650 -0.000007331 -0.000886929 34 1 0.000139047 -0.000128888 0.000082096 35 6 0.004341336 -0.000950710 0.001544989 36 1 -0.000353219 -0.000719842 -0.001719276 37 1 -0.001931279 -0.000850402 0.001346971 38 1 -0.000295384 0.001878627 0.000225118 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341336 RMS 0.000697408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002465044 RMS 0.000358004 Search for a saddle point. Step number 3 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03419 0.00131 0.00205 0.00225 0.00316 Eigenvalues --- 0.00367 0.00405 0.00416 0.00568 0.00733 Eigenvalues --- 0.00855 0.00959 0.01146 0.02232 0.02357 Eigenvalues --- 0.03442 0.03522 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04239 0.04293 0.04308 0.04364 Eigenvalues --- 0.04392 0.04462 0.04504 0.04572 0.04606 Eigenvalues --- 0.04636 0.04729 0.04733 0.04791 0.05462 Eigenvalues --- 0.05798 0.05845 0.06445 0.06708 0.07077 Eigenvalues --- 0.07380 0.07879 0.08170 0.08624 0.09732 Eigenvalues --- 0.10374 0.10642 0.11496 0.11823 0.11895 Eigenvalues --- 0.12051 0.12202 0.12311 0.12565 0.13502 Eigenvalues --- 0.14154 0.14245 0.14499 0.14543 0.14700 Eigenvalues --- 0.14936 0.15140 0.15209 0.15486 0.15546 Eigenvalues --- 0.17290 0.18062 0.18178 0.18826 0.19969 Eigenvalues --- 0.20888 0.22484 0.23858 0.25949 0.26110 Eigenvalues --- 0.26278 0.26354 0.26811 0.27500 0.27714 Eigenvalues --- 0.29691 0.31482 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33587 0.33635 0.33661 0.33742 Eigenvalues --- 0.33842 0.33895 0.33920 0.33987 0.34021 Eigenvalues --- 0.34077 0.34160 0.34486 0.34669 0.34765 Eigenvalues --- 0.34947 0.36196 0.38220 0.38405 0.38896 Eigenvalues --- 0.43432 0.51872 0.534991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.61246 -0.57392 0.17328 -0.14242 -0.13733 D96 D100 D97 R33 D99 1 0.13506 -0.12438 0.12196 -0.11914 -0.11128 RFO step: Lambda0=7.103027812D-05 Lambda=-5.37209256D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.03628733 RMS(Int)= 0.00069606 Iteration 2 RMS(Cart)= 0.00131096 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00002152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85204 0.00012 0.00000 0.00138 0.00136 2.85340 R2 2.84878 0.00030 0.00000 0.00171 0.00170 2.85049 R3 2.45512 -0.00098 0.00000 0.00287 0.00287 2.45799 R4 2.91213 0.00000 0.00000 -0.00026 -0.00026 2.91187 R5 2.92039 0.00002 0.00000 -0.00002 -0.00002 2.92036 R6 2.90120 0.00008 0.00000 -0.00020 -0.00020 2.90100 R7 2.06955 -0.00001 0.00000 0.00002 0.00002 2.06957 R8 2.06546 -0.00001 0.00000 0.00007 0.00007 2.06554 R9 2.88621 -0.00001 0.00000 0.00038 0.00039 2.88660 R10 2.06564 -0.00001 0.00000 0.00003 0.00003 2.06566 R11 2.06759 0.00000 0.00000 -0.00008 -0.00008 2.06751 R12 2.88603 0.00004 0.00000 0.00042 0.00043 2.88646 R13 2.06415 -0.00003 0.00000 0.00000 0.00000 2.06415 R14 2.05834 -0.00001 0.00000 -0.00043 -0.00043 2.05792 R15 2.06272 0.00000 0.00000 0.00002 0.00002 2.06273 R16 2.06304 -0.00002 0.00000 -0.00010 -0.00010 2.06293 R17 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R18 2.06228 0.00012 0.00000 -0.00005 -0.00005 2.06223 R19 2.91070 0.00003 0.00000 0.00008 0.00009 2.91078 R20 2.92302 -0.00001 0.00000 0.00012 0.00012 2.92315 R21 2.90103 0.00002 0.00000 -0.00078 -0.00078 2.90025 R22 2.06987 -0.00001 0.00000 0.00009 0.00009 2.06996 R23 2.06549 -0.00001 0.00000 0.00009 0.00009 2.06559 R24 2.06412 -0.00002 0.00000 0.00002 0.00002 2.06413 R25 2.05883 -0.00002 0.00000 -0.00036 -0.00036 2.05848 R26 2.06283 -0.00001 0.00000 0.00009 0.00009 2.06291 R27 2.06299 -0.00003 0.00000 0.00003 0.00003 2.06302 R28 2.06093 -0.00004 0.00000 0.00009 0.00009 2.06102 R29 2.06108 0.00001 0.00000 -0.00035 -0.00035 2.06073 R30 2.12245 0.00084 0.00000 -0.01092 -0.01092 2.11153 R31 2.73849 -0.00138 0.00000 0.00422 0.00422 2.74270 R32 2.06180 0.00003 0.00000 0.00019 0.00019 2.06199 R33 2.51739 -0.00084 0.00000 -0.00264 -0.00264 2.51475 R34 2.81854 -0.00226 0.00000 -0.00944 -0.00944 2.80910 R35 1.83131 0.00020 0.00000 0.00023 0.00023 1.83154 R36 2.05330 0.00190 0.00000 0.00390 0.00390 2.05720 R37 2.06803 0.00247 0.00000 0.00597 0.00597 2.07399 R38 2.05660 0.00181 0.00000 0.00234 0.00234 2.05894 A1 2.19534 -0.00007 0.00000 -0.00543 -0.00557 2.18977 A2 2.00880 -0.00026 0.00000 -0.00228 -0.00234 2.00646 A3 2.01313 0.00036 0.00000 -0.00052 -0.00059 2.01255 A4 1.90168 0.00003 0.00000 -0.00236 -0.00240 1.89928 A5 1.89554 -0.00001 0.00000 0.00337 0.00339 1.89893 A6 1.90514 -0.00008 0.00000 -0.00029 -0.00028 1.90486 A7 1.95115 0.00001 0.00000 0.00103 0.00104 1.95219 A8 1.90917 0.00001 0.00000 0.00040 0.00041 1.90958 A9 1.90068 0.00004 0.00000 -0.00215 -0.00216 1.89852 A10 1.89437 -0.00001 0.00000 -0.00048 -0.00047 1.89390 A11 1.87449 -0.00003 0.00000 0.00054 0.00056 1.87505 A12 1.98906 0.00003 0.00000 -0.00030 -0.00034 1.98872 A13 1.86537 0.00001 0.00000 0.00014 0.00013 1.86550 A14 1.89813 -0.00002 0.00000 0.00037 0.00039 1.89852 A15 1.93807 0.00002 0.00000 -0.00026 -0.00025 1.93782 A16 1.90910 -0.00001 0.00000 -0.00024 -0.00023 1.90887 A17 1.93895 0.00000 0.00000 -0.00045 -0.00045 1.93850 A18 1.91224 0.00001 0.00000 0.00135 0.00135 1.91359 A19 1.85419 0.00000 0.00000 -0.00017 -0.00017 1.85403 A20 1.91033 -0.00001 0.00000 -0.00024 -0.00023 1.91010 A21 1.93800 0.00000 0.00000 -0.00031 -0.00032 1.93768 A22 1.89872 -0.00008 0.00000 -0.00063 -0.00063 1.89809 A23 1.96107 0.00004 0.00000 0.00120 0.00120 1.96227 A24 1.92790 0.00003 0.00000 0.00035 0.00035 1.92825 A25 1.88519 0.00001 0.00000 -0.00071 -0.00071 1.88448 A26 1.89265 0.00002 0.00000 -0.00047 -0.00047 1.89218 A27 1.89671 -0.00001 0.00000 0.00018 0.00018 1.89688 A28 1.88759 -0.00003 0.00000 0.00014 0.00014 1.88773 A29 1.95722 0.00000 0.00000 0.00047 0.00047 1.95769 A30 1.94638 0.00006 0.00000 0.00094 0.00094 1.94732 A31 1.88059 0.00000 0.00000 -0.00019 -0.00019 1.88039 A32 1.87347 0.00000 0.00000 -0.00140 -0.00140 1.87208 A33 1.91525 -0.00003 0.00000 -0.00009 -0.00009 1.91516 A34 1.89949 -0.00003 0.00000 -0.00299 -0.00302 1.89648 A35 1.89828 -0.00003 0.00000 0.00285 0.00286 1.90114 A36 1.90588 0.00006 0.00000 0.00126 0.00127 1.90715 A37 1.94917 0.00001 0.00000 0.00069 0.00069 1.94986 A38 1.91108 0.00000 0.00000 0.00013 0.00015 1.91123 A39 1.89951 -0.00001 0.00000 -0.00188 -0.00190 1.89762 A40 1.98678 0.00003 0.00000 0.00034 0.00030 1.98708 A41 1.90103 0.00000 0.00000 0.00023 0.00025 1.90128 A42 1.93794 -0.00001 0.00000 -0.00041 -0.00041 1.93754 A43 1.89520 0.00000 0.00000 -0.00054 -0.00054 1.89466 A44 1.87315 -0.00003 0.00000 0.00033 0.00035 1.87351 A45 1.86549 0.00001 0.00000 0.00003 0.00002 1.86551 A46 1.89757 -0.00009 0.00000 -0.00078 -0.00078 1.89678 A47 1.96338 0.00005 0.00000 0.00195 0.00195 1.96533 A48 1.92745 0.00003 0.00000 0.00015 0.00015 1.92760 A49 1.88473 0.00001 0.00000 -0.00088 -0.00087 1.88386 A50 1.89104 0.00002 0.00000 -0.00075 -0.00075 1.89028 A51 1.89793 -0.00001 0.00000 0.00019 0.00019 1.89812 A52 1.88799 -0.00007 0.00000 -0.00048 -0.00048 1.88750 A53 1.95030 0.00006 0.00000 0.00019 0.00019 1.95049 A54 1.94153 0.00009 0.00000 0.00020 0.00020 1.94173 A55 1.88038 -0.00003 0.00000 -0.00045 -0.00045 1.87993 A56 1.89126 -0.00003 0.00000 -0.00009 -0.00009 1.89116 A57 1.91032 -0.00002 0.00000 0.00059 0.00059 1.91091 A58 1.99459 -0.00099 0.00000 -0.00555 -0.00555 1.98904 A59 1.64103 0.00014 0.00000 0.00579 0.00579 1.64682 A60 1.80329 -0.00025 0.00000 -0.01091 -0.01089 1.79240 A61 1.75722 0.00058 0.00000 0.00534 0.00533 1.76255 A62 2.03438 0.00009 0.00000 0.00019 0.00027 2.03465 A63 2.08706 0.00007 0.00000 -0.00019 -0.00026 2.08680 A64 2.02721 -0.00041 0.00000 -0.00022 -0.00023 2.02698 A65 1.96195 -0.00003 0.00000 0.00355 0.00355 1.96550 A66 1.92923 -0.00001 0.00000 0.00435 0.00434 1.93357 A67 1.88653 -0.00031 0.00000 -0.00515 -0.00515 1.88138 A68 1.94629 0.00052 0.00000 0.00221 0.00219 1.94849 A69 1.89282 -0.00005 0.00000 -0.00784 -0.00784 1.88498 A70 1.92304 -0.00005 0.00000 0.00427 0.00424 1.92728 A71 1.88421 -0.00012 0.00000 0.00157 0.00157 1.88578 A72 3.13115 0.00077 0.00000 0.01816 0.01815 3.14930 A73 3.20853 0.00054 0.00000 0.05862 0.05862 3.26715 D1 0.62042 -0.00003 0.00000 0.02435 0.02433 0.64475 D2 -1.50878 -0.00005 0.00000 0.02247 0.02244 -1.48633 D3 2.70434 -0.00004 0.00000 0.02326 0.02324 2.72759 D4 -2.92329 0.00013 0.00000 0.00032 0.00033 -2.92295 D5 1.23069 0.00011 0.00000 -0.00157 -0.00155 1.22914 D6 -0.83937 0.00011 0.00000 -0.00077 -0.00075 -0.84012 D7 -0.62724 0.00003 0.00000 -0.02379 -0.02376 -0.65100 D8 1.49990 0.00001 0.00000 -0.02303 -0.02302 1.47688 D9 -2.71261 0.00002 0.00000 -0.02292 -0.02290 -2.73551 D10 2.91734 0.00000 0.00000 0.00065 0.00066 2.91801 D11 -1.23871 -0.00002 0.00000 0.00141 0.00141 -1.23730 D12 0.83197 -0.00002 0.00000 0.00152 0.00152 0.83350 D13 1.75778 -0.00032 0.00000 -0.00159 -0.00156 1.75622 D14 -1.74278 -0.00026 0.00000 -0.02417 -0.02419 -1.76697 D15 1.33517 -0.00002 0.00000 -0.00927 -0.00928 1.32589 D16 -2.93715 -0.00003 0.00000 -0.00907 -0.00907 -2.94622 D17 -0.78268 -0.00002 0.00000 -0.00920 -0.00920 -0.79189 D18 -2.85284 -0.00002 0.00000 -0.00598 -0.00599 -2.85882 D19 -0.84197 -0.00003 0.00000 -0.00578 -0.00578 -0.84775 D20 1.31249 -0.00001 0.00000 -0.00591 -0.00591 1.30658 D21 -0.74624 0.00005 0.00000 -0.00774 -0.00775 -0.75399 D22 1.26463 0.00004 0.00000 -0.00754 -0.00754 1.25709 D23 -2.86409 0.00006 0.00000 -0.00768 -0.00768 -2.87177 D24 -3.03670 0.00004 0.00000 0.00732 0.00731 -3.02939 D25 1.15997 0.00006 0.00000 0.00787 0.00786 1.16784 D26 -0.96119 0.00003 0.00000 0.00657 0.00656 -0.95463 D27 1.14772 0.00001 0.00000 0.00739 0.00741 1.15512 D28 -0.93879 0.00003 0.00000 0.00795 0.00796 -0.93083 D29 -3.05996 0.00000 0.00000 0.00664 0.00665 -3.05330 D30 -0.96383 -0.00004 0.00000 0.00768 0.00768 -0.95615 D31 -3.05034 -0.00002 0.00000 0.00824 0.00823 -3.04210 D32 1.11169 -0.00005 0.00000 0.00693 0.00693 1.11861 D33 -3.12486 -0.00002 0.00000 -0.00267 -0.00266 -3.12751 D34 1.08716 0.00000 0.00000 -0.00281 -0.00279 1.08437 D35 -1.06878 -0.00001 0.00000 -0.00374 -0.00373 -1.07251 D36 -1.04559 -0.00003 0.00000 -0.00548 -0.00550 -1.05108 D37 -3.11676 -0.00001 0.00000 -0.00561 -0.00563 -3.12239 D38 1.01049 -0.00002 0.00000 -0.00655 -0.00657 1.00392 D39 1.09148 0.00002 0.00000 -0.00533 -0.00533 1.08615 D40 -0.97969 0.00003 0.00000 -0.00546 -0.00546 -0.98515 D41 -3.13563 0.00003 0.00000 -0.00640 -0.00640 3.14115 D42 3.12476 0.00000 0.00000 -0.00326 -0.00326 3.12150 D43 -1.11703 -0.00001 0.00000 -0.00387 -0.00387 -1.12090 D44 1.03069 0.00001 0.00000 -0.00364 -0.00365 1.02703 D45 1.00899 0.00000 0.00000 -0.00271 -0.00271 1.00628 D46 3.05039 -0.00001 0.00000 -0.00333 -0.00332 3.04707 D47 -1.08508 0.00001 0.00000 -0.00309 -0.00310 -1.08818 D48 -1.03884 -0.00001 0.00000 -0.00296 -0.00296 -1.04180 D49 1.00256 -0.00001 0.00000 -0.00357 -0.00358 0.99898 D50 -3.13291 0.00000 0.00000 -0.00334 -0.00336 -3.13627 D51 -1.03851 -0.00002 0.00000 0.00371 0.00373 -1.03478 D52 1.07890 0.00000 0.00000 0.00341 0.00342 1.08233 D53 3.12859 0.00000 0.00000 0.00334 0.00336 3.13195 D54 -3.13182 -0.00001 0.00000 0.00333 0.00333 -3.12849 D55 -1.01441 0.00001 0.00000 0.00303 0.00303 -1.01138 D56 1.03527 0.00001 0.00000 0.00296 0.00296 1.03824 D57 1.10977 -0.00001 0.00000 0.00387 0.00387 1.11365 D58 -3.05600 0.00001 0.00000 0.00357 0.00357 -3.05244 D59 -1.00632 0.00001 0.00000 0.00350 0.00350 -1.00282 D60 0.79681 0.00000 0.00000 0.00852 0.00853 0.80534 D61 -1.32384 -0.00002 0.00000 0.00839 0.00840 -1.31544 D62 2.94861 -0.00001 0.00000 0.00846 0.00846 2.95707 D63 -1.29910 0.00005 0.00000 0.00651 0.00651 -1.29258 D64 2.86344 0.00003 0.00000 0.00638 0.00638 2.86982 D65 0.85270 0.00004 0.00000 0.00645 0.00645 0.85915 D66 2.87894 0.00005 0.00000 0.00834 0.00835 2.88729 D67 0.75829 0.00003 0.00000 0.00821 0.00822 0.76651 D68 -1.25244 0.00004 0.00000 0.00828 0.00829 -1.24416 D69 3.02198 0.00002 0.00000 -0.00587 -0.00586 3.01612 D70 -1.17460 0.00000 0.00000 -0.00627 -0.00626 -1.18086 D71 0.94941 0.00004 0.00000 -0.00456 -0.00455 0.94486 D72 -1.16459 -0.00002 0.00000 -0.00728 -0.00729 -1.17188 D73 0.92202 -0.00005 0.00000 -0.00768 -0.00770 0.91433 D74 3.04603 -0.00001 0.00000 -0.00597 -0.00599 3.04004 D75 0.94730 -0.00002 0.00000 -0.00794 -0.00794 0.93936 D76 3.03391 -0.00004 0.00000 -0.00834 -0.00834 3.02557 D77 -1.12527 -0.00001 0.00000 -0.00663 -0.00663 -1.13190 D78 3.06189 0.00000 0.00000 -0.00008 -0.00010 3.06179 D79 -1.15424 -0.00005 0.00000 -0.00083 -0.00084 -1.15508 D80 0.98666 0.00002 0.00000 0.00022 0.00021 0.98687 D81 0.98370 0.00000 0.00000 0.00272 0.00273 0.98642 D82 3.05076 -0.00005 0.00000 0.00197 0.00198 3.05274 D83 -1.09153 0.00002 0.00000 0.00302 0.00303 -1.08850 D84 -1.15139 -0.00001 0.00000 0.00298 0.00299 -1.14840 D85 0.91567 -0.00006 0.00000 0.00224 0.00224 0.91792 D86 3.05657 0.00002 0.00000 0.00329 0.00329 3.05986 D87 -1.78721 0.00009 0.00000 -0.01378 -0.01363 -1.80084 D88 0.28369 0.00009 0.00000 -0.01557 -0.01566 0.26803 D89 2.37793 -0.00020 0.00000 -0.02070 -0.02076 2.35717 D90 -1.54161 0.00011 0.00000 -0.01964 -0.01965 -1.56126 D91 0.22952 0.00018 0.00000 -0.01889 -0.01887 0.21065 D92 2.83611 -0.00025 0.00000 -0.01934 -0.01935 2.81676 D93 1.02565 0.00018 0.00000 -0.07898 -0.07898 0.94667 D94 3.09473 -0.00008 0.00000 -0.08910 -0.08910 3.00563 D95 -1.11997 -0.00011 0.00000 -0.08911 -0.08912 -1.20909 D96 -0.73547 -0.00036 0.00000 -0.08909 -0.08907 -0.82455 D97 1.33360 -0.00062 0.00000 -0.09921 -0.09920 1.23441 D98 -2.88109 -0.00066 0.00000 -0.09922 -0.09922 -2.98031 D99 2.95810 0.00008 0.00000 -0.08875 -0.08874 2.86935 D100 -1.25602 -0.00018 0.00000 -0.09886 -0.09887 -1.35488 D101 0.81248 -0.00022 0.00000 -0.09888 -0.09889 0.71359 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.247429 0.001800 NO RMS Displacement 0.036750 0.001200 NO Predicted change in Energy=-2.256831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.334831 -0.112029 -0.229100 2 6 0 2.444508 -1.135735 -0.204409 3 6 0 3.580163 -0.616162 0.698193 4 1 0 3.275607 -0.735008 1.743431 5 1 0 4.444920 -1.266557 0.543566 6 6 0 3.944623 0.847273 0.455609 7 1 0 4.739374 1.142164 1.145740 8 1 0 4.345857 0.990829 -0.552067 9 6 0 2.927068 -1.382167 -1.651695 10 1 0 3.647383 -2.203286 -1.646672 11 1 0 3.415964 -0.508920 -2.081054 12 1 0 2.088359 -1.663152 -2.291305 13 6 0 1.901311 -2.453209 0.366442 14 1 0 2.718816 -3.176275 0.390509 15 1 0 1.105623 -2.871806 -0.250425 16 1 0 1.547113 -2.330646 1.391345 17 6 0 1.524371 1.384420 -0.224301 18 6 0 2.717725 1.727119 0.687319 19 1 0 2.399712 1.625987 1.730624 20 1 0 2.956347 2.781997 0.528970 21 6 0 1.756389 1.865457 -1.676043 22 1 0 1.764836 2.957676 -1.685502 23 1 0 2.704553 1.519085 -2.085409 24 1 0 0.947994 1.523201 -2.324925 25 6 0 0.255073 2.054031 0.319703 26 1 0 0.441248 3.127293 0.392227 27 1 0 -0.595847 1.909179 -0.346979 28 1 0 0.006174 1.680735 1.313619 29 8 0 0.214639 -0.529029 -0.742064 30 1 0 -0.555111 -0.810896 0.017254 31 6 0 -1.517862 -1.086295 1.067854 32 1 0 -1.401279 -2.169399 1.005260 33 8 0 -0.974933 -0.489205 2.125969 34 1 0 -0.380076 -1.073994 2.619459 35 6 0 -2.737720 -0.446395 0.509114 36 1 0 -2.949751 -0.824944 -0.489305 37 1 0 -3.582304 -0.710350 1.158371 38 1 0 -2.650522 0.639542 0.493448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509956 0.000000 3 C 2.481036 1.540896 0.000000 4 H 2.836475 2.155316 1.095172 0.000000 5 H 3.406259 2.139679 1.093036 1.757701 0.000000 6 C 2.863582 2.572604 1.527521 2.147018 2.174008 7 H 3.879961 3.504017 2.153086 2.454308 2.500251 8 H 3.222868 2.873720 2.175283 3.064842 2.511178 9 C 2.484401 1.545390 2.556418 3.473784 2.671406 10 H 3.425021 2.160255 2.832292 3.713066 2.512105 11 H 2.813960 2.204183 2.786158 3.833732 2.919143 12 H 2.688211 2.181776 3.501252 4.306983 3.707716 13 C 2.481269 1.535145 2.510647 2.595574 2.812377 14 H 3.418908 2.143122 2.718597 2.846084 2.578737 15 H 2.769362 2.192869 3.480109 3.640082 3.789215 16 H 2.755570 2.186220 2.748310 2.378595 3.201296 17 C 1.508412 2.682952 3.013238 3.380943 4.018321 18 C 2.476830 3.010940 2.496975 2.736545 3.459185 19 H 2.827576 3.372457 2.736166 2.518264 3.736146 20 H 3.402847 4.018513 3.459085 3.734457 4.313566 21 C 2.486324 3.412678 3.888647 4.556670 4.686616 22 H 3.424777 4.405861 4.663661 5.260792 5.476837 23 H 2.825341 3.264024 3.615855 4.479626 4.207159 24 H 2.686280 3.715654 4.543615 5.202770 5.314084 25 C 2.481708 3.904219 4.281286 4.350789 5.350816 26 H 3.417271 4.747887 4.894880 4.977621 5.946276 27 H 2.797623 4.305298 4.990871 5.133195 6.023927 28 H 2.712805 4.022733 4.292770 4.087755 5.383490 29 O 1.300712 2.372653 3.661787 3.948371 4.482417 30 H 2.030022 3.025288 4.195485 4.202362 5.048261 31 C 3.281637 4.161907 5.132985 4.853571 5.988500 32 H 3.639054 4.161951 5.227007 4.947285 5.933491 33 O 3.320184 4.188226 4.775307 4.274791 5.699392 34 H 3.461296 3.994535 4.425422 3.774434 5.256138 35 C 4.152401 5.276342 6.322991 6.145481 7.229396 36 H 4.351275 5.410710 6.640295 6.614248 7.479505 37 H 5.144053 6.193592 7.177853 6.882866 8.069924 38 H 4.119463 5.440399 6.359257 6.210543 7.347178 6 7 8 9 10 6 C 0.000000 7 H 1.093101 0.000000 8 H 1.094078 1.749373 0.000000 9 C 3.232112 4.181189 2.975441 0.000000 10 H 3.716699 4.492444 3.447956 1.092299 0.000000 11 H 2.924619 3.858717 2.334898 1.089004 1.764404 12 H 4.158544 5.168265 3.894208 1.091552 1.771399 13 C 3.882816 4.646356 4.322136 2.504433 2.676539 14 H 4.206635 4.827209 4.571702 2.726314 2.441117 15 H 4.731803 5.591546 5.050748 2.738658 2.976067 16 H 4.089355 4.723480 4.758362 3.473324 3.695525 17 C 2.570686 3.503133 2.867599 3.414530 4.404765 18 C 1.527448 2.153923 2.174629 3.896469 4.664747 19 H 2.149142 2.459714 3.066200 4.557101 5.256058 20 H 2.173759 2.499728 2.511506 4.700683 5.483065 21 C 3.220094 4.169389 2.955273 3.452267 4.486803 22 H 3.713439 4.489977 3.437271 4.492902 5.493726 23 H 2.906179 3.837041 2.307394 2.941918 3.864902 24 H 4.143433 5.154151 3.869357 3.579265 4.651176 25 C 3.884266 4.650032 4.315657 4.778433 5.787845 26 H 4.180448 4.793996 4.549960 5.540049 6.546105 27 H 4.731560 5.592951 5.030493 4.994615 6.050337 28 H 4.116093 4.766699 4.773845 5.167792 6.091580 29 O 4.152278 5.179760 4.406021 2.985388 3.924944 30 H 4.815526 5.754954 5.252602 3.903500 4.729520 31 C 5.826858 6.642672 6.428202 5.219281 5.941051 32 H 6.162881 6.978095 6.741059 5.139429 5.702884 33 O 5.364542 6.022916 6.137848 5.503975 6.207794 34 H 5.203512 5.769920 6.054462 5.410631 5.974580 35 C 6.806626 7.670446 7.305393 6.134703 6.964454 36 H 7.156924 8.103427 7.518434 6.016531 6.838238 37 H 7.718465 8.525391 8.287059 7.121779 7.897184 38 H 6.598525 7.435636 7.082783 6.308602 7.233630 11 12 13 14 15 11 H 0.000000 12 H 1.771720 0.000000 13 C 3.473424 2.778992 0.000000 14 H 3.702623 3.143110 1.091658 0.000000 15 H 3.777845 2.567452 1.090352 1.762353 0.000000 16 H 4.343828 3.781587 1.091285 1.757739 1.784145 17 C 3.257359 3.725357 3.901084 4.754432 4.276856 18 C 3.626472 4.556560 4.271375 4.912369 4.962696 19 H 4.485475 5.204929 4.330039 4.995943 5.082259 20 H 4.225353 5.335420 5.342930 5.964612 5.999844 21 C 2.925045 3.597198 4.779500 5.533169 4.989744 22 H 3.860048 4.671586 5.788504 6.545628 6.039609 23 H 2.149169 3.247879 4.736654 5.308179 5.020326 24 H 3.206223 3.384436 4.895315 5.709156 4.862560 25 C 4.724784 4.898546 4.798697 5.781966 5.031138 26 H 5.309246 5.732598 5.768401 6.702408 6.069891 27 H 4.994882 4.873081 5.076928 6.114959 5.075642 28 H 5.286309 5.339715 4.645232 5.639246 4.937677 29 O 3.470127 2.682761 2.788569 3.815957 2.554245 30 H 4.501503 3.611609 2.975422 4.056221 2.660271 31 C 5.881464 4.962010 3.748490 4.772447 3.436362 32 H 5.957211 4.827132 3.375757 4.285662 2.890446 33 O 6.081070 5.502201 3.902054 4.886302 3.956355 34 H 6.068282 5.527737 3.490422 4.357858 3.698061 35 C 6.676878 5.710856 5.056507 6.102466 4.607690 36 H 6.569312 5.415934 5.188096 6.199635 4.548930 37 H 7.714286 6.705558 5.808161 6.809883 5.351005 38 H 6.689490 5.959383 5.504582 6.587931 5.195338 16 17 18 19 20 16 H 0.000000 17 C 4.051240 0.000000 18 C 4.281524 1.540321 0.000000 19 H 4.061647 2.155529 1.095374 0.000000 20 H 5.372965 2.138035 1.093061 1.757889 0.000000 21 C 5.201917 1.546862 2.555148 3.475138 2.672457 22 H 6.122152 2.160571 2.837701 3.721072 2.520803 23 H 5.314876 2.207869 2.780552 3.829682 2.914331 24 H 5.387183 2.182680 3.499593 4.308773 3.709821 25 C 4.695016 1.534744 2.511308 2.602574 2.805461 26 H 5.657762 2.142631 2.688850 2.807277 2.542371 27 H 5.058673 2.187635 3.476015 3.656501 3.761273 28 H 4.297873 2.181267 2.783328 2.430208 3.245300 29 O 3.093985 2.375871 3.660434 3.941169 4.482787 30 H 2.935492 3.033481 4.195470 4.195832 5.049859 31 C 3.323722 4.126655 5.099049 4.810729 5.939076 32 H 2.977932 4.764544 5.678921 5.420206 6.613024 33 O 3.208005 3.909061 4.540653 4.002319 5.357810 34 H 2.607968 4.213988 4.601714 3.975820 5.510946 35 C 4.763248 4.696297 5.875185 5.672747 6.545632 36 H 5.101545 4.996927 6.325959 6.289029 6.994919 37 H 5.384288 5.690165 6.771523 6.447515 7.439529 38 H 5.219998 4.301133 5.480738 5.292309 6.002362 21 22 23 24 25 21 C 0.000000 22 H 1.092292 0.000000 23 H 1.089298 1.764239 0.000000 24 H 1.091646 1.770258 1.772819 0.000000 25 C 2.504499 2.667735 3.474290 2.784956 0.000000 26 H 2.756731 2.469335 3.721232 3.195750 1.091702 27 H 2.702098 2.909263 3.750594 2.538640 1.090647 28 H 3.469215 3.703809 4.342899 3.761761 1.090490 29 O 2.997144 3.930687 3.492709 2.693493 2.793059 30 H 3.920861 4.741695 4.524977 3.632236 2.992604 31 C 5.192545 5.891585 5.878763 4.939723 3.683024 32 H 5.782761 6.599347 6.325742 5.499501 4.588120 33 O 5.240214 5.823627 5.942015 5.249560 3.353141 34 H 5.626383 6.275962 6.194738 5.740743 3.934060 35 C 5.506050 6.056158 6.341372 5.049314 3.904460 36 H 5.549266 6.161690 6.325597 4.906699 4.383364 37 H 6.570413 7.080532 7.417349 6.135609 4.803189 38 H 5.062650 5.442146 6.008405 4.655469 3.236270 26 27 28 29 30 26 H 0.000000 27 H 1.762326 0.000000 28 H 1.769402 1.781068 0.000000 29 O 3.834926 2.599585 3.025285 0.000000 30 H 4.079542 2.744656 2.864232 1.117376 0.000000 31 C 4.695626 3.438710 3.168523 2.566692 1.451376 32 H 5.641424 4.371736 4.110905 2.890527 1.880874 33 O 4.253291 3.465750 2.516172 3.105202 2.174032 34 H 4.825551 4.212557 3.072936 3.456951 2.621322 35 C 4.784427 3.296854 3.563827 3.207600 2.266841 36 H 5.281680 3.610617 4.273927 3.188231 2.447672 37 H 5.612793 4.248169 4.314924 4.249860 3.236689 38 H 3.969659 2.557340 2.968973 3.331846 2.592543 31 32 33 34 35 31 C 0.000000 32 H 1.091158 0.000000 33 O 1.330750 2.064174 0.000000 34 H 1.924107 2.201909 0.969209 0.000000 35 C 1.486511 2.236287 2.392378 3.225821 0.000000 36 H 2.131514 2.537528 3.294280 4.040998 1.088622 37 H 2.100345 2.628524 2.789899 3.538542 1.097511 38 H 2.142749 3.116522 2.597459 3.551205 1.089545 36 37 38 36 H 0.000000 37 H 1.768641 0.000000 38 H 1.788872 1.769901 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8887625 0.5079071 0.4280613 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1068.0372423345 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01358 SCF Done: E(RB3LYP) = -638.734262551 A.U. after 12 cycles Convg = 0.2039D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000443911 -0.000144486 -0.000033062 2 6 0.000122748 -0.000065713 0.000012370 3 6 -0.000003551 0.000021535 0.000007483 4 1 0.000009941 0.000002969 -0.000005911 5 1 -0.000009875 -0.000003359 -0.000008878 6 6 0.000023061 0.000009893 0.000004593 7 1 -0.000009865 -0.000003824 0.000010101 8 1 -0.000011362 -0.000002663 -0.000000028 9 6 -0.000001867 0.000029246 -0.000031307 10 1 -0.000008694 0.000003450 0.000011345 11 1 0.000023486 -0.000014912 0.000005226 12 1 -0.000001604 0.000002678 -0.000005925 13 6 -0.000036012 0.000008981 -0.000012194 14 1 -0.000009161 0.000010277 0.000000463 15 1 0.000000494 -0.000002379 -0.000001896 16 1 -0.000329734 0.000056143 0.000355206 17 6 0.000062603 0.000199081 -0.000048220 18 6 0.000007570 -0.000016931 0.000018633 19 1 0.000012096 -0.000009634 -0.000002454 20 1 -0.000007558 -0.000000900 0.000003079 21 6 -0.000002205 -0.000047653 0.000010518 22 1 -0.000013511 -0.000006433 0.000028685 23 1 -0.000001026 0.000045067 0.000000311 24 1 0.000017272 -0.000003768 -0.000008749 25 6 -0.000039767 -0.000102802 -0.000022835 26 1 0.000002170 -0.000023046 0.000027326 27 1 -0.000016110 0.000014909 0.000029078 28 1 -0.000008075 0.000077987 0.000058050 29 8 0.000884205 0.000362044 -0.000441548 30 1 -0.000804564 -0.000475707 0.000873057 31 6 0.000466674 0.000271053 -0.000528412 32 1 -0.000168501 -0.000015004 0.000352220 33 8 0.000078765 -0.000138200 -0.000473820 34 1 0.000301922 -0.000085029 -0.000239149 35 6 0.001007537 -0.000034354 0.000371218 36 1 -0.000236659 -0.000200835 -0.000763970 37 1 -0.000715029 -0.000381326 0.000406028 38 1 -0.000141901 0.000663648 0.000043368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007537 RMS 0.000257365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001784481 RMS 0.000260134 Search for a saddle point. Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03410 0.00079 0.00206 0.00226 0.00316 Eigenvalues --- 0.00368 0.00409 0.00417 0.00567 0.00725 Eigenvalues --- 0.00854 0.00961 0.01152 0.02232 0.02357 Eigenvalues --- 0.03447 0.03522 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04239 0.04293 0.04310 0.04364 Eigenvalues --- 0.04392 0.04462 0.04502 0.04572 0.04606 Eigenvalues --- 0.04636 0.04729 0.04733 0.04791 0.05464 Eigenvalues --- 0.05798 0.05845 0.06445 0.06707 0.07077 Eigenvalues --- 0.07380 0.07877 0.08170 0.08624 0.09732 Eigenvalues --- 0.10374 0.10642 0.11498 0.11823 0.11895 Eigenvalues --- 0.12047 0.12202 0.12311 0.12564 0.13502 Eigenvalues --- 0.14154 0.14244 0.14498 0.14543 0.14698 Eigenvalues --- 0.14937 0.15140 0.15210 0.15486 0.15546 Eigenvalues --- 0.17286 0.18058 0.18177 0.18821 0.19972 Eigenvalues --- 0.20887 0.22482 0.23858 0.25964 0.26110 Eigenvalues --- 0.26278 0.26354 0.26811 0.27504 0.27714 Eigenvalues --- 0.29686 0.31482 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33586 0.33635 0.33661 0.33739 Eigenvalues --- 0.33842 0.33895 0.33919 0.33987 0.34021 Eigenvalues --- 0.34077 0.34160 0.34482 0.34669 0.34766 Eigenvalues --- 0.34947 0.36156 0.38220 0.38405 0.38895 Eigenvalues --- 0.43431 0.51872 0.534981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D96 D101 1 0.61253 -0.57391 0.17341 0.13939 -0.13839 D91 D97 D100 R33 D92 1 -0.13718 0.12653 -0.12039 -0.11922 0.11276 RFO step: Lambda0=1.523410227D-05 Lambda=-4.98663597D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.05523206 RMS(Int)= 0.00128651 Iteration 2 RMS(Cart)= 0.00395313 RMS(Int)= 0.00003502 Iteration 3 RMS(Cart)= 0.00001718 RMS(Int)= 0.00003449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85340 -0.00031 0.00000 0.00139 0.00139 2.85479 R2 2.85049 0.00006 0.00000 0.00286 0.00286 2.85334 R3 2.45799 -0.00045 0.00000 0.00095 0.00095 2.45894 R4 2.91187 0.00000 0.00000 -0.00050 -0.00050 2.91137 R5 2.92036 0.00003 0.00000 -0.00007 -0.00007 2.92030 R6 2.90100 0.00019 0.00000 0.00013 0.00013 2.90113 R7 2.06957 -0.00001 0.00000 0.00001 0.00001 2.06959 R8 2.06554 0.00000 0.00000 0.00003 0.00003 2.06557 R9 2.88660 0.00005 0.00000 0.00058 0.00058 2.88717 R10 2.06566 0.00000 0.00000 -0.00004 -0.00004 2.06562 R11 2.06751 0.00000 0.00000 -0.00008 -0.00008 2.06742 R12 2.88646 0.00010 0.00000 0.00040 0.00041 2.88687 R13 2.06415 -0.00001 0.00000 -0.00004 -0.00004 2.06410 R14 2.05792 0.00000 0.00000 -0.00040 -0.00040 2.05752 R15 2.06273 0.00001 0.00000 -0.00002 -0.00002 2.06272 R16 2.06293 -0.00001 0.00000 -0.00020 -0.00020 2.06274 R17 2.06047 0.00000 0.00000 -0.00005 -0.00005 2.06042 R18 2.06223 0.00044 0.00000 0.00040 0.00040 2.06263 R19 2.91078 0.00002 0.00000 -0.00001 0.00000 2.91078 R20 2.92315 -0.00003 0.00000 -0.00013 -0.00013 2.92301 R21 2.90025 0.00007 0.00000 -0.00084 -0.00084 2.89941 R22 2.06996 -0.00001 0.00000 0.00004 0.00004 2.07000 R23 2.06559 0.00000 0.00000 0.00010 0.00010 2.06569 R24 2.06413 -0.00001 0.00000 -0.00006 -0.00006 2.06407 R25 2.05848 -0.00002 0.00000 -0.00030 -0.00030 2.05818 R26 2.06291 0.00000 0.00000 0.00006 0.00006 2.06298 R27 2.06302 -0.00002 0.00000 -0.00001 -0.00001 2.06301 R28 2.06102 -0.00001 0.00000 0.00012 0.00012 2.06114 R29 2.06073 0.00003 0.00000 -0.00056 -0.00056 2.06017 R30 2.11153 0.00031 0.00000 0.00057 0.00057 2.11210 R31 2.74270 -0.00099 0.00000 -0.00719 -0.00719 2.73551 R32 2.06199 -0.00002 0.00000 0.00013 0.00013 2.06212 R33 2.51475 -0.00050 0.00000 -0.00023 -0.00023 2.51452 R34 2.80910 0.00006 0.00000 0.00142 0.00142 2.81052 R35 1.83154 0.00012 0.00000 -0.00044 -0.00044 1.83110 R36 2.05720 0.00081 0.00000 0.00215 0.00215 2.05935 R37 2.07399 0.00089 0.00000 0.00257 0.00257 2.07656 R38 2.05894 0.00065 0.00000 0.00006 0.00006 2.05900 A1 2.18977 0.00012 0.00000 -0.00513 -0.00526 2.18450 A2 2.00646 -0.00023 0.00000 -0.00374 -0.00384 2.00261 A3 2.01255 0.00017 0.00000 -0.00124 -0.00136 2.01118 A4 1.89928 0.00001 0.00000 -0.00226 -0.00228 1.89700 A5 1.89893 0.00010 0.00000 0.00339 0.00340 1.90233 A6 1.90486 -0.00026 0.00000 -0.00158 -0.00157 1.90328 A7 1.95219 -0.00008 0.00000 0.00070 0.00071 1.95289 A8 1.90958 0.00006 0.00000 0.00185 0.00186 1.91144 A9 1.89852 0.00015 0.00000 -0.00215 -0.00215 1.89636 A10 1.89390 0.00004 0.00000 0.00012 0.00012 1.89402 A11 1.87505 -0.00005 0.00000 0.00048 0.00049 1.87554 A12 1.98872 0.00002 0.00000 -0.00105 -0.00109 1.98763 A13 1.86550 0.00001 0.00000 0.00025 0.00025 1.86574 A14 1.89852 -0.00008 0.00000 0.00067 0.00068 1.89920 A15 1.93782 0.00008 0.00000 -0.00039 -0.00038 1.93744 A16 1.90887 0.00001 0.00000 -0.00011 -0.00010 1.90876 A17 1.93850 0.00005 0.00000 -0.00069 -0.00070 1.93780 A18 1.91359 -0.00011 0.00000 0.00145 0.00145 1.91504 A19 1.85403 -0.00001 0.00000 0.00000 0.00000 1.85403 A20 1.91010 0.00000 0.00000 -0.00024 -0.00023 1.90986 A21 1.93768 0.00006 0.00000 -0.00046 -0.00047 1.93721 A22 1.89809 -0.00001 0.00000 -0.00073 -0.00073 1.89737 A23 1.96227 0.00002 0.00000 0.00079 0.00079 1.96306 A24 1.92825 0.00000 0.00000 0.00047 0.00047 1.92872 A25 1.88448 -0.00001 0.00000 -0.00061 -0.00061 1.88387 A26 1.89218 0.00000 0.00000 -0.00033 -0.00033 1.89185 A27 1.89688 0.00000 0.00000 0.00035 0.00035 1.89723 A28 1.88773 0.00001 0.00000 0.00067 0.00067 1.88840 A29 1.95769 -0.00004 0.00000 0.00015 0.00015 1.95784 A30 1.94732 0.00006 0.00000 0.00190 0.00190 1.94923 A31 1.88039 0.00000 0.00000 0.00004 0.00004 1.88043 A32 1.87208 0.00004 0.00000 -0.00182 -0.00182 1.87025 A33 1.91516 -0.00007 0.00000 -0.00106 -0.00106 1.91410 A34 1.89648 -0.00005 0.00000 -0.00281 -0.00282 1.89365 A35 1.90114 0.00002 0.00000 0.00219 0.00220 1.90334 A36 1.90715 0.00001 0.00000 0.00098 0.00098 1.90813 A37 1.94986 -0.00001 0.00000 0.00112 0.00111 1.95097 A38 1.91123 0.00003 0.00000 0.00008 0.00009 1.91132 A39 1.89762 0.00000 0.00000 -0.00151 -0.00152 1.89610 A40 1.98708 0.00002 0.00000 0.00055 0.00051 1.98759 A41 1.90128 -0.00006 0.00000 -0.00002 0.00000 1.90128 A42 1.93754 0.00004 0.00000 -0.00038 -0.00038 1.93716 A43 1.89466 0.00002 0.00000 -0.00042 -0.00041 1.89425 A44 1.87351 -0.00003 0.00000 0.00029 0.00031 1.87381 A45 1.86551 0.00000 0.00000 -0.00006 -0.00006 1.86544 A46 1.89678 -0.00006 0.00000 -0.00107 -0.00107 1.89572 A47 1.96533 0.00004 0.00000 0.00208 0.00208 1.96740 A48 1.92760 0.00002 0.00000 0.00021 0.00021 1.92781 A49 1.88386 0.00000 0.00000 -0.00080 -0.00080 1.88306 A50 1.89028 0.00001 0.00000 -0.00076 -0.00076 1.88952 A51 1.89812 -0.00001 0.00000 0.00021 0.00021 1.89832 A52 1.88750 -0.00002 0.00000 -0.00029 -0.00029 1.88721 A53 1.95049 0.00006 0.00000 -0.00002 -0.00002 1.95047 A54 1.94173 0.00006 0.00000 -0.00048 -0.00048 1.94124 A55 1.87993 -0.00001 0.00000 -0.00003 -0.00003 1.87990 A56 1.89116 -0.00006 0.00000 0.00009 0.00009 1.89125 A57 1.91091 -0.00003 0.00000 0.00073 0.00073 1.91165 A58 1.98904 -0.00157 0.00000 -0.00576 -0.00576 1.98329 A59 1.64682 0.00001 0.00000 0.00767 0.00768 1.65450 A60 1.79240 -0.00090 0.00000 -0.01707 -0.01705 1.77535 A61 1.76255 0.00075 0.00000 0.00841 0.00839 1.77094 A62 2.03465 -0.00016 0.00000 0.00083 0.00095 2.03560 A63 2.08680 -0.00011 0.00000 -0.00175 -0.00191 2.08489 A64 2.02698 0.00032 0.00000 0.00123 0.00126 2.02823 A65 1.96550 -0.00029 0.00000 0.00523 0.00523 1.97073 A66 1.93357 0.00012 0.00000 0.00253 0.00253 1.93610 A67 1.88138 -0.00009 0.00000 -0.00339 -0.00339 1.87799 A68 1.94849 0.00023 0.00000 0.00001 0.00000 1.94849 A69 1.88498 -0.00010 0.00000 -0.00602 -0.00602 1.87896 A70 1.92728 -0.00012 0.00000 0.00284 0.00284 1.93012 A71 1.88578 -0.00005 0.00000 0.00367 0.00367 1.88945 A72 3.14930 0.00178 0.00000 0.03802 0.03800 3.18730 A73 3.26715 0.00057 0.00000 0.09772 0.09770 3.36485 D1 0.64475 -0.00012 0.00000 0.02242 0.02239 0.66715 D2 -1.48633 -0.00009 0.00000 0.02087 0.02085 -1.46549 D3 2.72759 -0.00019 0.00000 0.02240 0.02238 2.74997 D4 -2.92295 0.00007 0.00000 -0.00535 -0.00533 -2.92828 D5 1.22914 0.00010 0.00000 -0.00690 -0.00688 1.22227 D6 -0.84012 0.00000 0.00000 -0.00537 -0.00534 -0.84546 D7 -0.65100 0.00014 0.00000 -0.02023 -0.02020 -0.67120 D8 1.47688 0.00011 0.00000 -0.01925 -0.01924 1.45764 D9 -2.73551 0.00014 0.00000 -0.01923 -0.01922 -2.75472 D10 2.91801 0.00004 0.00000 0.00816 0.00817 2.92618 D11 -1.23730 0.00001 0.00000 0.00914 0.00914 -1.22816 D12 0.83350 0.00003 0.00000 0.00916 0.00916 0.84266 D13 1.75622 -0.00081 0.00000 -0.00541 -0.00540 1.75082 D14 -1.76697 -0.00064 0.00000 -0.03119 -0.03120 -1.79817 D15 1.32589 -0.00008 0.00000 -0.00955 -0.00956 1.31633 D16 -2.94622 -0.00008 0.00000 -0.00895 -0.00896 -2.95517 D17 -0.79189 -0.00001 0.00000 -0.00980 -0.00981 -0.80169 D18 -2.85882 0.00001 0.00000 -0.00639 -0.00639 -2.86522 D19 -0.84775 0.00001 0.00000 -0.00579 -0.00579 -0.85354 D20 1.30658 0.00008 0.00000 -0.00664 -0.00664 1.29994 D21 -0.75399 0.00019 0.00000 -0.00739 -0.00739 -0.76138 D22 1.25709 0.00019 0.00000 -0.00679 -0.00678 1.25030 D23 -2.87177 0.00026 0.00000 -0.00763 -0.00763 -2.87940 D24 -3.02939 0.00007 0.00000 0.01059 0.01058 -3.01881 D25 1.16784 0.00008 0.00000 0.01135 0.01134 1.17918 D26 -0.95463 0.00007 0.00000 0.01002 0.01001 -0.94462 D27 1.15512 0.00004 0.00000 0.01072 0.01073 1.16585 D28 -0.93083 0.00005 0.00000 0.01148 0.01148 -0.91935 D29 -3.05330 0.00004 0.00000 0.01015 0.01016 -3.04314 D30 -0.95615 -0.00009 0.00000 0.00940 0.00940 -0.94675 D31 -3.04210 -0.00009 0.00000 0.01016 0.01016 -3.03194 D32 1.11861 -0.00010 0.00000 0.00883 0.00883 1.12744 D33 -3.12751 0.00006 0.00000 0.00562 0.00563 -3.12188 D34 1.08437 0.00007 0.00000 0.00505 0.00506 1.08943 D35 -1.07251 0.00015 0.00000 0.00490 0.00492 -1.06759 D36 -1.05108 -0.00004 0.00000 0.00303 0.00302 -1.04806 D37 -3.12239 -0.00003 0.00000 0.00246 0.00245 -3.11993 D38 1.00392 0.00005 0.00000 0.00232 0.00231 1.00623 D39 1.08615 0.00000 0.00000 0.00369 0.00369 1.08984 D40 -0.98515 0.00001 0.00000 0.00312 0.00312 -0.98203 D41 3.14115 0.00009 0.00000 0.00298 0.00298 -3.13905 D42 3.12150 0.00000 0.00000 -0.00154 -0.00155 3.11995 D43 -1.12090 0.00002 0.00000 -0.00202 -0.00202 -1.12293 D44 1.02703 0.00005 0.00000 -0.00207 -0.00209 1.02495 D45 1.00628 0.00000 0.00000 -0.00148 -0.00148 1.00480 D46 3.04707 0.00002 0.00000 -0.00196 -0.00195 3.04512 D47 -1.08818 0.00005 0.00000 -0.00201 -0.00202 -1.09020 D48 -1.04180 0.00000 0.00000 -0.00197 -0.00197 -1.04378 D49 0.99898 0.00002 0.00000 -0.00245 -0.00245 0.99653 D50 -3.13627 0.00005 0.00000 -0.00250 -0.00251 -3.13878 D51 -1.03478 -0.00004 0.00000 0.00357 0.00358 -1.03120 D52 1.08233 -0.00004 0.00000 0.00338 0.00339 1.08572 D53 3.13195 -0.00004 0.00000 0.00308 0.00309 3.13504 D54 -3.12849 0.00001 0.00000 0.00296 0.00296 -3.12553 D55 -1.01138 0.00001 0.00000 0.00277 0.00277 -1.00861 D56 1.03824 0.00001 0.00000 0.00247 0.00247 1.04071 D57 1.11365 -0.00001 0.00000 0.00338 0.00338 1.11702 D58 -3.05244 -0.00001 0.00000 0.00320 0.00319 -3.04924 D59 -1.00282 -0.00002 0.00000 0.00289 0.00290 -0.99992 D60 0.80534 -0.00006 0.00000 0.00611 0.00612 0.81146 D61 -1.31544 -0.00002 0.00000 0.00607 0.00608 -1.30937 D62 2.95707 -0.00002 0.00000 0.00620 0.00620 2.96327 D63 -1.29258 -0.00005 0.00000 0.00454 0.00455 -1.28803 D64 2.86982 0.00000 0.00000 0.00450 0.00451 2.87433 D65 0.85915 -0.00001 0.00000 0.00463 0.00463 0.86378 D66 2.88729 -0.00006 0.00000 0.00567 0.00568 2.89297 D67 0.76651 -0.00002 0.00000 0.00563 0.00564 0.77215 D68 -1.24416 -0.00002 0.00000 0.00576 0.00576 -1.23840 D69 3.01612 0.00001 0.00000 -0.00779 -0.00778 3.00834 D70 -1.18086 0.00000 0.00000 -0.00821 -0.00820 -1.18906 D71 0.94486 0.00003 0.00000 -0.00634 -0.00633 0.93852 D72 -1.17188 -0.00004 0.00000 -0.00915 -0.00915 -1.18104 D73 0.91433 -0.00005 0.00000 -0.00957 -0.00957 0.90475 D74 3.04004 -0.00003 0.00000 -0.00770 -0.00770 3.03234 D75 0.93936 -0.00001 0.00000 -0.00935 -0.00935 0.93001 D76 3.02557 -0.00002 0.00000 -0.00977 -0.00977 3.01580 D77 -1.13190 0.00000 0.00000 -0.00790 -0.00790 -1.13980 D78 3.06179 -0.00003 0.00000 0.00713 0.00713 3.06892 D79 -1.15508 -0.00002 0.00000 0.00691 0.00690 -1.14818 D80 0.98687 0.00002 0.00000 0.00749 0.00749 0.99435 D81 0.98642 0.00001 0.00000 0.00992 0.00992 0.99635 D82 3.05274 0.00001 0.00000 0.00969 0.00970 3.06244 D83 -1.08850 0.00006 0.00000 0.01028 0.01028 -1.07822 D84 -1.14840 0.00000 0.00000 0.00945 0.00946 -1.13894 D85 0.91792 0.00001 0.00000 0.00923 0.00923 0.92715 D86 3.05986 0.00005 0.00000 0.00981 0.00982 3.06968 D87 -1.80084 0.00001 0.00000 -0.03762 -0.03732 -1.83816 D88 0.26803 -0.00055 0.00000 -0.04225 -0.04235 0.22568 D89 2.35717 -0.00016 0.00000 -0.04825 -0.04845 2.30872 D90 -1.56126 0.00053 0.00000 -0.02687 -0.02688 -1.58814 D91 0.21065 -0.00001 0.00000 -0.02714 -0.02710 0.18355 D92 2.81676 0.00005 0.00000 -0.02714 -0.02717 2.78960 D93 0.94667 0.00031 0.00000 -0.06951 -0.06952 0.87715 D94 3.00563 0.00020 0.00000 -0.07739 -0.07741 2.92822 D95 -1.20909 0.00021 0.00000 -0.07503 -0.07505 -1.28414 D96 -0.82455 -0.00014 0.00000 -0.08330 -0.08328 -0.90782 D97 1.23441 -0.00025 0.00000 -0.09119 -0.09116 1.14324 D98 -2.98031 -0.00023 0.00000 -0.08882 -0.08880 -3.06911 D99 2.86935 -0.00019 0.00000 -0.08416 -0.08417 2.78518 D100 -1.35488 -0.00030 0.00000 -0.09205 -0.09206 -1.44694 D101 0.71359 -0.00029 0.00000 -0.08969 -0.08969 0.62389 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.320074 0.001800 NO RMS Displacement 0.056836 0.001200 NO Predicted change in Energy=-2.124443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.316250 -0.112803 -0.239024 2 6 0 2.428200 -1.134760 -0.202225 3 6 0 3.543087 -0.618027 0.727054 4 1 0 3.214098 -0.737352 1.764812 5 1 0 4.410670 -1.269028 0.591920 6 6 0 3.914657 0.845341 0.493072 7 1 0 4.692380 1.139699 1.202527 8 1 0 4.341054 0.987446 -0.504374 9 6 0 2.940912 -1.372243 -1.640576 10 1 0 3.654300 -2.199248 -1.626202 11 1 0 3.446854 -0.500063 -2.051422 12 1 0 2.114884 -1.641330 -2.301437 13 6 0 1.875080 -2.457545 0.346573 14 1 0 2.693347 -3.178905 0.386153 15 1 0 1.095540 -2.874099 -0.291873 16 1 0 1.495653 -2.344897 1.363781 17 6 0 1.511142 1.384480 -0.244483 18 6 0 2.683984 1.728072 0.693049 19 1 0 2.341531 1.631107 1.729009 20 1 0 2.928472 2.781984 0.536858 21 6 0 1.778540 1.853606 -1.693960 22 1 0 1.782618 2.945713 -1.711842 23 1 0 2.737962 1.509101 -2.077436 24 1 0 0.987827 1.503513 -2.360275 25 6 0 0.233047 2.064784 0.263191 26 1 0 0.420258 3.138697 0.322055 27 1 0 -0.604740 1.910879 -0.418040 28 1 0 -0.035621 1.708018 1.257705 29 8 0 0.210730 -0.530268 -0.783732 30 1 0 -0.569535 -0.829168 -0.041409 31 6 0 -1.472660 -1.096828 1.057766 32 1 0 -1.392943 -2.182291 0.979098 33 8 0 -0.835969 -0.524271 2.076279 34 1 0 -0.240084 -1.132594 2.538637 35 6 0 -2.712431 -0.418996 0.593593 36 1 0 -2.963005 -0.719603 -0.423474 37 1 0 -3.533238 -0.742663 1.248597 38 1 0 -2.627673 0.665070 0.662824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510690 0.000000 3 C 2.479387 1.540632 0.000000 4 H 2.829708 2.155181 1.095178 0.000000 5 H 3.406282 2.139832 1.093052 1.757879 0.000000 6 C 2.864563 2.571729 1.527827 2.147795 2.174018 7 H 3.878799 3.503285 2.153265 2.454547 2.500833 8 H 3.229613 2.872989 2.175020 3.064991 2.509658 9 C 2.487984 1.545355 2.556781 3.474822 2.674861 10 H 3.426951 2.159668 2.837330 3.718857 2.521402 11 H 2.823868 2.204546 2.782643 3.830682 2.916762 12 H 2.688449 2.182079 3.501238 4.308112 3.712244 13 C 2.480530 1.535214 2.512138 2.600660 2.811047 14 H 3.418804 2.143600 2.719627 2.851853 2.576659 15 H 2.770607 2.193016 3.481173 3.644713 3.787800 16 H 2.753799 2.187796 2.753087 2.387064 3.201653 17 C 1.509924 2.681297 3.013755 3.382233 4.018449 18 C 2.475536 3.010440 2.498679 2.740076 3.460387 19 H 2.822335 3.374492 2.739754 2.524332 3.739664 20 H 3.403093 4.017138 3.460347 3.738340 4.314005 21 C 2.489441 3.402597 3.883801 4.553790 4.680192 22 H 3.426546 4.398407 4.663444 5.263196 5.475218 23 H 2.834007 3.256128 3.610826 4.476174 4.200168 24 H 2.687015 3.700316 4.534522 5.195585 5.302669 25 C 2.483432 3.907991 4.285908 4.358153 5.354895 26 H 3.419044 4.750699 4.901944 4.991077 5.951827 27 H 2.795986 4.303628 4.991099 5.134345 6.023800 28 H 2.717194 4.035245 4.301073 4.098495 5.392177 29 O 1.301214 2.370808 3.659887 3.944385 4.480812 30 H 2.026923 3.017559 4.189126 4.193655 5.039546 31 C 3.229240 4.099479 5.049390 4.753403 5.904256 32 H 3.620267 4.134487 5.184095 4.891832 5.887774 33 O 3.187786 4.027292 4.583158 4.067611 5.503200 34 H 3.343284 3.825189 4.225991 3.561796 5.043593 35 C 4.125201 5.250880 6.260107 6.049534 7.173641 36 H 4.325998 5.411691 6.607819 6.553283 7.463510 37 H 5.111484 6.147956 7.096613 6.767056 7.988364 38 H 4.119823 5.435950 6.303074 6.107983 7.299591 6 7 8 9 10 6 C 0.000000 7 H 1.093081 0.000000 8 H 1.094033 1.749320 0.000000 9 C 3.227741 4.178604 2.969762 0.000000 10 H 3.718686 4.497542 3.447485 1.092276 0.000000 11 H 2.916059 3.850758 2.325002 1.088793 1.763824 12 H 4.151144 5.162884 3.885323 1.091543 1.771162 13 C 3.884635 4.648656 4.321239 2.502526 2.669117 14 H 4.206850 4.828348 4.567982 2.726343 2.435720 15 H 4.732631 5.592948 5.048768 2.734953 2.963632 16 H 4.097234 4.731540 4.763488 3.472893 3.690660 17 C 2.571292 3.503431 2.869422 3.404826 4.398338 18 C 1.527665 2.153928 2.174449 3.888929 4.663077 19 H 2.149347 2.458689 3.066006 4.553402 5.258557 20 H 2.173721 2.500317 2.509964 4.690306 5.478898 21 C 3.219116 4.170104 2.954967 3.429295 4.466396 22 H 3.717365 4.496882 3.440695 4.471182 5.475505 23 H 2.903912 3.835931 2.305765 2.921332 3.846445 24 H 4.140183 5.152633 3.867147 3.549998 4.621622 25 C 3.885118 4.650138 4.315731 4.771794 5.784181 26 H 4.183247 4.798150 4.547912 5.527585 6.538225 27 H 4.731854 5.592891 5.032004 4.984489 6.040879 28 H 4.115042 4.762355 4.772781 5.171826 6.099112 29 O 4.152300 5.178725 4.409203 2.982783 3.918345 30 H 4.816391 5.754265 5.256264 3.895575 4.714814 31 C 5.754484 6.559781 6.370539 5.180398 5.891073 32 H 6.129714 6.936620 6.717637 5.128466 5.680012 33 O 5.191419 5.839082 5.978849 5.366460 6.056107 34 H 5.035715 5.592647 5.894176 5.257565 5.800850 35 C 6.747366 7.591545 7.275663 6.153087 6.973669 36 H 7.112759 8.043992 7.501323 6.063292 6.886555 37 H 7.652693 8.438376 8.250495 7.117465 7.876980 38 H 6.547014 7.355251 7.073149 6.361244 7.273730 11 12 13 14 15 11 H 0.000000 12 H 1.771762 0.000000 13 C 3.471684 2.781307 0.000000 14 H 3.699424 3.149904 1.091553 0.000000 15 H 3.776339 2.568487 1.090328 1.762275 0.000000 16 H 4.344445 3.783157 1.091498 1.756644 1.783631 17 C 3.250155 3.708246 3.904223 4.756027 4.279074 18 C 3.616445 4.543533 4.277121 4.916574 4.967213 19 H 4.478312 5.196605 4.341173 5.006321 5.092479 20 H 4.211857 5.318228 5.347757 5.967428 6.003142 21 C 2.907028 3.563248 4.770652 5.521767 4.978307 22 H 3.841662 4.636700 5.782804 6.537734 6.029810 23 H 2.130715 3.219257 4.728072 5.296099 5.009813 24 H 3.186930 3.341221 4.878958 5.690054 4.842869 25 C 4.718520 4.884047 4.811932 5.793486 5.044260 26 H 5.294738 5.709914 5.782303 6.714398 6.081664 27 H 4.989588 4.854042 5.081070 6.118007 5.079654 28 H 5.287114 5.339503 4.672564 5.664705 4.967546 29 O 3.475694 2.676507 2.786045 3.814091 2.553108 30 H 4.503315 3.601866 2.962817 4.043572 2.648953 31 C 5.850197 4.944816 3.683030 4.705499 3.402333 32 H 5.952947 4.833156 3.340034 4.247657 2.878630 33 O 5.948199 5.396272 3.752229 4.728602 3.854940 34 H 5.921338 5.406570 3.321831 4.174397 3.581693 35 C 6.703691 5.760058 5.026128 6.073102 4.616517 36 H 6.617001 5.491929 5.198123 6.220770 4.596843 37 H 7.724679 6.731391 5.744943 6.741620 5.323688 38 H 6.754594 6.049642 5.488673 6.570080 5.224891 16 17 18 19 20 16 H 0.000000 17 C 4.061404 0.000000 18 C 4.295473 1.540318 0.000000 19 H 4.081361 2.155236 1.095394 0.000000 20 H 5.387177 2.138302 1.093115 1.757909 0.000000 21 C 5.201657 1.546792 2.556052 3.476087 2.675963 22 H 6.126366 2.159697 2.842290 3.725591 2.529118 23 H 5.314001 2.209148 2.779649 3.828977 2.913942 24 H 5.379288 2.182797 3.500023 4.309413 3.714023 25 C 4.717071 1.534299 2.511025 2.604305 2.802603 26 H 5.684318 2.142025 2.692945 2.818446 2.542542 27 H 5.069336 2.187276 3.476154 3.656310 3.762212 28 H 4.333840 2.180304 2.777677 2.424643 3.234018 29 O 3.091232 2.376577 3.660323 3.940269 4.483424 30 H 2.921814 3.044781 4.202891 4.202575 5.060718 31 C 3.234533 4.093388 5.038926 4.737114 5.889524 32 H 2.918632 4.759487 5.656333 5.389868 6.596532 33 O 3.042827 3.812899 4.401868 3.855225 5.241389 34 H 2.421311 4.141040 4.487736 3.867593 5.419482 35 C 4.691509 4.668348 5.808709 5.570873 6.486084 36 H 5.071045 4.947444 6.255096 6.188467 6.920467 37 H 5.279221 5.674486 6.713197 6.354407 7.394823 38 H 5.152966 4.297737 5.417064 5.173294 5.947095 21 22 23 24 25 21 C 0.000000 22 H 1.092261 0.000000 23 H 1.089141 1.763575 0.000000 24 H 1.091681 1.769774 1.772851 0.000000 25 C 2.502716 2.660444 3.473027 2.786986 0.000000 26 H 2.749673 2.455607 3.712801 3.192311 1.091696 27 H 2.703937 2.905905 3.753488 2.544502 1.090711 28 H 3.467666 3.695416 4.342292 3.765508 1.090194 29 O 2.994895 3.926151 3.495653 2.688054 2.798364 30 H 3.929587 4.751073 4.533480 3.639219 3.018589 31 C 5.181444 5.883002 5.860862 4.949624 3.679209 32 H 5.787228 6.604679 6.327175 5.514040 4.603696 33 O 5.167655 5.766078 5.844735 5.207797 3.336658 34 H 5.559417 6.228201 6.095526 5.697031 3.952813 35 C 5.528693 6.069742 6.368574 5.110117 3.867063 36 H 5.542363 6.133138 6.340642 4.929759 4.294074 37 H 6.604107 7.115240 7.447206 6.205585 4.799759 38 H 5.136317 5.503729 6.083703 4.786852 3.209770 26 27 28 29 30 26 H 0.000000 27 H 1.762356 0.000000 28 H 1.769212 1.781340 0.000000 29 O 3.837704 2.599600 3.039420 0.000000 30 H 4.105575 2.766034 2.900012 1.117675 0.000000 31 C 4.697242 3.460866 3.157882 2.558498 1.447572 32 H 5.659710 4.396283 4.129703 2.899744 1.884245 33 O 4.251205 3.493573 2.508731 3.045534 2.156050 34 H 4.857285 4.258831 3.122766 3.406489 2.618634 35 C 4.748122 3.300619 3.482894 3.233308 2.272328 36 H 5.185438 3.532829 4.158039 3.199724 2.426248 37 H 5.617256 4.288946 4.270742 4.265298 3.233440 38 H 3.940157 2.610089 2.856634 3.402630 2.639057 31 32 33 34 35 31 C 0.000000 32 H 1.091226 0.000000 33 O 1.330626 2.064718 0.000000 34 H 1.927045 2.205247 0.968975 0.000000 35 C 1.487261 2.235816 2.393857 3.225666 0.000000 36 H 2.134830 2.563545 3.288039 4.044622 1.089760 37 H 2.099483 2.593458 2.829843 3.558246 1.098869 38 H 2.143437 3.119624 2.573439 3.528577 1.089577 36 37 38 36 H 0.000000 37 H 1.766782 0.000000 38 H 1.791595 1.773384 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8868161 0.5194078 0.4357734 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7331298075 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01348 SCF Done: E(RB3LYP) = -638.734598851 A.U. after 12 cycles Convg = 0.2559D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000722492 -0.000215069 -0.000222764 2 6 0.000077781 -0.000027510 0.000119513 3 6 0.000011770 -0.000010067 0.000012391 4 1 0.000026115 0.000007309 0.000007870 5 1 -0.000011836 0.000001896 -0.000000462 6 6 0.000015235 0.000006090 0.000039375 7 1 -0.000004736 -0.000003443 0.000010328 8 1 -0.000022383 -0.000025691 -0.000004202 9 6 0.000006470 -0.000005526 0.000000451 10 1 0.000001200 -0.000007184 0.000015690 11 1 0.000028436 0.000000603 0.000012830 12 1 0.000004469 -0.000022672 0.000000834 13 6 0.000046575 -0.000014785 -0.000060296 14 1 -0.000011519 0.000008053 0.000018411 15 1 0.000009706 -0.000006469 -0.000006079 16 1 -0.000009114 0.000250475 0.000405153 17 6 0.000139843 0.000185246 0.000047967 18 6 -0.000007536 0.000003427 0.000038254 19 1 0.000014309 0.000015605 -0.000017608 20 1 0.000011736 -0.000004748 -0.000000998 21 6 -0.000047595 -0.000052840 0.000060645 22 1 0.000006753 -0.000006700 0.000030784 23 1 0.000007010 0.000029503 -0.000007439 24 1 0.000032170 -0.000006490 -0.000012152 25 6 -0.000107710 -0.000207195 -0.000064528 26 1 -0.000012035 -0.000032679 0.000068383 27 1 -0.000083854 -0.000035613 0.000051795 28 1 -0.000067393 0.000113812 0.000126918 29 8 0.000238556 0.000013492 0.000111911 30 1 0.000020151 0.000059801 0.000359487 31 6 0.000089242 0.000419411 -0.000005894 32 1 0.000080549 0.000188252 0.000236736 33 8 -0.000377741 0.000038963 -0.000547712 34 1 0.000534212 -0.000530022 -0.000835238 35 6 0.000407744 -0.000379411 0.000559291 36 1 -0.000243787 -0.000070846 -0.000393575 37 1 -0.000128440 0.000058502 0.000106894 38 1 0.000048140 0.000264519 -0.000262965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835238 RMS 0.000193463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001929874 RMS 0.000329818 Search for a saddle point. Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03425 0.00014 0.00206 0.00231 0.00328 Eigenvalues --- 0.00369 0.00409 0.00417 0.00567 0.00725 Eigenvalues --- 0.00853 0.01005 0.01159 0.02232 0.02360 Eigenvalues --- 0.03450 0.03523 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04238 0.04293 0.04316 0.04364 Eigenvalues --- 0.04392 0.04462 0.04502 0.04572 0.04606 Eigenvalues --- 0.04636 0.04730 0.04733 0.04791 0.05463 Eigenvalues --- 0.05798 0.05845 0.06445 0.06706 0.07077 Eigenvalues --- 0.07380 0.07878 0.08170 0.08624 0.09732 Eigenvalues --- 0.10375 0.10643 0.11495 0.11823 0.11895 Eigenvalues --- 0.12045 0.12201 0.12311 0.12564 0.13499 Eigenvalues --- 0.14153 0.14244 0.14498 0.14542 0.14696 Eigenvalues --- 0.14939 0.15139 0.15212 0.15486 0.15547 Eigenvalues --- 0.17281 0.18054 0.18174 0.18820 0.19979 Eigenvalues --- 0.20886 0.22478 0.23857 0.25966 0.26110 Eigenvalues --- 0.26278 0.26354 0.26810 0.27509 0.27714 Eigenvalues --- 0.29681 0.31482 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33585 0.33635 0.33661 0.33734 Eigenvalues --- 0.33842 0.33895 0.33919 0.33987 0.34021 Eigenvalues --- 0.34076 0.34161 0.34475 0.34669 0.34766 Eigenvalues --- 0.34947 0.36101 0.38220 0.38406 0.38895 Eigenvalues --- 0.43435 0.51872 0.534991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.60967 -0.57362 0.17325 -0.14861 -0.13970 D100 D96 R33 D99 D97 1 -0.13104 0.12850 -0.11915 -0.11761 0.11507 RFO step: Lambda0=1.572099183D-07 Lambda=-9.35082659D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.07535306 RMS(Int)= 0.00230290 Iteration 2 RMS(Cart)= 0.00811162 RMS(Int)= 0.00006641 Iteration 3 RMS(Cart)= 0.00005396 RMS(Int)= 0.00006302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85479 -0.00004 0.00000 0.00454 0.00454 2.85933 R2 2.85334 -0.00006 0.00000 0.00506 0.00506 2.85840 R3 2.45894 -0.00034 0.00000 -0.00287 -0.00287 2.45607 R4 2.91137 -0.00001 0.00000 -0.00050 -0.00050 2.91087 R5 2.92030 0.00000 0.00000 0.00003 0.00003 2.92033 R6 2.90113 -0.00008 0.00000 -0.00119 -0.00119 2.89995 R7 2.06959 -0.00001 0.00000 -0.00005 -0.00005 2.06954 R8 2.06557 -0.00001 0.00000 0.00001 0.00001 2.06558 R9 2.88717 -0.00001 0.00000 0.00021 0.00021 2.88739 R10 2.06562 0.00000 0.00000 -0.00008 -0.00008 2.06555 R11 2.06742 0.00000 0.00000 -0.00016 -0.00016 2.06727 R12 2.88687 0.00008 0.00000 0.00041 0.00041 2.88728 R13 2.06410 0.00000 0.00000 -0.00012 -0.00012 2.06398 R14 2.05752 0.00001 0.00000 -0.00051 -0.00051 2.05701 R15 2.06272 0.00001 0.00000 -0.00003 -0.00003 2.06268 R16 2.06274 -0.00002 0.00000 -0.00027 -0.00027 2.06246 R17 2.06042 0.00001 0.00000 -0.00010 -0.00010 2.06032 R18 2.06263 0.00040 0.00000 -0.00003 -0.00003 2.06260 R19 2.91078 0.00007 0.00000 -0.00025 -0.00025 2.91053 R20 2.92301 -0.00008 0.00000 -0.00020 -0.00020 2.92281 R21 2.89941 0.00021 0.00000 -0.00096 -0.00096 2.89845 R22 2.07000 -0.00002 0.00000 -0.00006 -0.00006 2.06994 R23 2.06569 0.00000 0.00000 0.00009 0.00009 2.06578 R24 2.06407 -0.00001 0.00000 -0.00014 -0.00014 2.06394 R25 2.05818 0.00000 0.00000 -0.00041 -0.00041 2.05777 R26 2.06298 -0.00002 0.00000 -0.00001 -0.00001 2.06296 R27 2.06301 -0.00003 0.00000 -0.00005 -0.00005 2.06296 R28 2.06114 0.00003 0.00000 0.00011 0.00011 2.06126 R29 2.06017 0.00010 0.00000 -0.00075 -0.00075 2.05942 R30 2.11210 -0.00082 0.00000 0.01009 0.01009 2.12219 R31 2.73551 -0.00114 0.00000 -0.02514 -0.02513 2.71039 R32 2.06212 -0.00020 0.00000 0.00006 0.00006 2.06218 R33 2.51452 -0.00119 0.00000 0.00233 0.00233 2.51685 R34 2.81052 -0.00009 0.00000 0.00100 0.00099 2.81151 R35 1.83110 0.00026 0.00000 -0.00047 -0.00047 1.83063 R36 2.05935 0.00043 0.00000 0.00150 0.00150 2.06085 R37 2.07656 0.00014 0.00000 0.00036 0.00036 2.07692 R38 2.05900 0.00026 0.00000 -0.00059 -0.00059 2.05841 A1 2.18450 0.00000 0.00000 -0.00867 -0.00881 2.17569 A2 2.00261 0.00041 0.00000 -0.00251 -0.00266 1.99995 A3 2.01118 -0.00034 0.00000 -0.00102 -0.00118 2.01000 A4 1.89700 0.00007 0.00000 -0.00127 -0.00130 1.89570 A5 1.90233 0.00002 0.00000 0.00148 0.00150 1.90383 A6 1.90328 -0.00012 0.00000 0.00039 0.00038 1.90367 A7 1.95289 -0.00003 0.00000 0.00117 0.00118 1.95407 A8 1.91144 -0.00017 0.00000 0.00042 0.00044 1.91188 A9 1.89636 0.00024 0.00000 -0.00218 -0.00219 1.89417 A10 1.89402 0.00004 0.00000 0.00012 0.00013 1.89415 A11 1.87554 -0.00005 0.00000 -0.00013 -0.00011 1.87544 A12 1.98763 0.00002 0.00000 -0.00024 -0.00029 1.98735 A13 1.86574 0.00000 0.00000 -0.00011 -0.00011 1.86563 A14 1.89920 -0.00008 0.00000 0.00048 0.00050 1.89970 A15 1.93744 0.00007 0.00000 -0.00012 -0.00011 1.93733 A16 1.90876 0.00000 0.00000 -0.00028 -0.00028 1.90848 A17 1.93780 0.00003 0.00000 -0.00075 -0.00077 1.93704 A18 1.91504 -0.00011 0.00000 0.00126 0.00128 1.91632 A19 1.85403 -0.00001 0.00000 0.00014 0.00015 1.85417 A20 1.90986 0.00002 0.00000 -0.00013 -0.00012 1.90974 A21 1.93721 0.00006 0.00000 -0.00029 -0.00030 1.93691 A22 1.89737 -0.00002 0.00000 -0.00156 -0.00156 1.89581 A23 1.96306 0.00000 0.00000 0.00123 0.00123 1.96428 A24 1.92872 0.00001 0.00000 0.00064 0.00064 1.92936 A25 1.88387 0.00000 0.00000 -0.00063 -0.00062 1.88324 A26 1.89185 0.00000 0.00000 -0.00048 -0.00048 1.89137 A27 1.89723 0.00001 0.00000 0.00071 0.00070 1.89793 A28 1.88840 0.00006 0.00000 0.00030 0.00030 1.88870 A29 1.95784 0.00008 0.00000 0.00172 0.00172 1.95956 A30 1.94923 -0.00035 0.00000 -0.00048 -0.00048 1.94874 A31 1.88043 -0.00001 0.00000 0.00015 0.00015 1.88058 A32 1.87025 0.00008 0.00000 -0.00296 -0.00296 1.86729 A33 1.91410 0.00015 0.00000 0.00105 0.00105 1.91514 A34 1.89365 0.00003 0.00000 -0.00212 -0.00214 1.89151 A35 1.90334 0.00003 0.00000 0.00108 0.00110 1.90445 A36 1.90813 -0.00012 0.00000 0.00102 0.00101 1.90914 A37 1.95097 -0.00007 0.00000 0.00104 0.00103 1.95201 A38 1.91132 0.00003 0.00000 0.00071 0.00073 1.91205 A39 1.89610 0.00009 0.00000 -0.00170 -0.00171 1.89439 A40 1.98759 0.00003 0.00000 0.00048 0.00043 1.98801 A41 1.90128 -0.00007 0.00000 0.00043 0.00046 1.90174 A42 1.93716 0.00003 0.00000 -0.00062 -0.00062 1.93654 A43 1.89425 0.00003 0.00000 -0.00006 -0.00005 1.89420 A44 1.87381 -0.00002 0.00000 -0.00003 0.00000 1.87381 A45 1.86544 0.00000 0.00000 -0.00024 -0.00025 1.86520 A46 1.89572 -0.00006 0.00000 -0.00168 -0.00168 1.89404 A47 1.96740 0.00003 0.00000 0.00233 0.00233 1.96973 A48 1.92781 0.00004 0.00000 0.00061 0.00061 1.92842 A49 1.88306 0.00000 0.00000 -0.00108 -0.00108 1.88198 A50 1.88952 0.00002 0.00000 -0.00062 -0.00062 1.88890 A51 1.89832 -0.00002 0.00000 0.00029 0.00029 1.89861 A52 1.88721 -0.00001 0.00000 -0.00060 -0.00060 1.88661 A53 1.95047 0.00008 0.00000 -0.00034 -0.00034 1.95014 A54 1.94124 0.00013 0.00000 0.00008 0.00008 1.94132 A55 1.87990 0.00000 0.00000 0.00003 0.00003 1.87993 A56 1.89125 -0.00012 0.00000 -0.00010 -0.00010 1.89115 A57 1.91165 -0.00009 0.00000 0.00091 0.00091 1.91255 A58 1.98329 -0.00193 0.00000 -0.00477 -0.00477 1.97851 A59 1.65450 0.00003 0.00000 0.01107 0.01104 1.66554 A60 1.77535 -0.00140 0.00000 -0.02127 -0.02123 1.75411 A61 1.77094 0.00088 0.00000 0.01497 0.01493 1.78588 A62 2.03560 -0.00050 0.00000 -0.00211 -0.00192 2.03368 A63 2.08489 -0.00004 0.00000 -0.00175 -0.00208 2.08281 A64 2.02823 0.00075 0.00000 0.00094 0.00105 2.02929 A65 1.97073 -0.00142 0.00000 -0.00082 -0.00082 1.96991 A66 1.93610 0.00018 0.00000 0.00204 0.00204 1.93814 A67 1.87799 0.00007 0.00000 0.00016 0.00016 1.87815 A68 1.94849 0.00003 0.00000 -0.00104 -0.00104 1.94745 A69 1.87896 -0.00009 0.00000 -0.00407 -0.00407 1.87489 A70 1.93012 -0.00018 0.00000 -0.00049 -0.00049 1.92962 A71 1.88945 -0.00002 0.00000 0.00334 0.00334 1.89279 A72 3.18730 0.00184 0.00000 0.04105 0.04103 3.22834 A73 3.36485 0.00103 0.00000 0.13684 0.13680 3.50165 D1 0.66715 -0.00019 0.00000 0.02257 0.02253 0.68968 D2 -1.46549 -0.00020 0.00000 0.02101 0.02097 -1.44452 D3 2.74997 -0.00043 0.00000 0.02256 0.02252 2.77249 D4 -2.92828 -0.00008 0.00000 -0.00827 -0.00824 -2.93652 D5 1.22227 -0.00009 0.00000 -0.00983 -0.00980 1.21246 D6 -0.84546 -0.00032 0.00000 -0.00828 -0.00825 -0.85371 D7 -0.67120 0.00021 0.00000 -0.02212 -0.02208 -0.69329 D8 1.45764 0.00016 0.00000 -0.02150 -0.02147 1.43618 D9 -2.75472 0.00022 0.00000 -0.02232 -0.02229 -2.77701 D10 2.92618 -0.00007 0.00000 0.00920 0.00920 2.93538 D11 -1.22816 -0.00012 0.00000 0.00982 0.00981 -1.21835 D12 0.84266 -0.00006 0.00000 0.00900 0.00899 0.85165 D13 1.75082 -0.00052 0.00000 0.00198 0.00202 1.75284 D14 -1.79817 -0.00035 0.00000 -0.02773 -0.02777 -1.82593 D15 1.31633 -0.00005 0.00000 -0.00890 -0.00892 1.30741 D16 -2.95517 -0.00006 0.00000 -0.00904 -0.00905 -2.96422 D17 -0.80169 0.00000 0.00000 -0.00945 -0.00946 -0.81116 D18 -2.86522 0.00000 0.00000 -0.00717 -0.00717 -2.87239 D19 -0.85354 -0.00001 0.00000 -0.00730 -0.00730 -0.86084 D20 1.29994 0.00005 0.00000 -0.00771 -0.00772 1.29223 D21 -0.76138 0.00016 0.00000 -0.00887 -0.00887 -0.77025 D22 1.25030 0.00015 0.00000 -0.00900 -0.00900 1.24130 D23 -2.87940 0.00021 0.00000 -0.00941 -0.00942 -2.88882 D24 -3.01881 0.00003 0.00000 0.00977 0.00977 -3.00904 D25 1.17918 0.00004 0.00000 0.01083 0.01082 1.19000 D26 -0.94462 0.00002 0.00000 0.00861 0.00860 -0.93602 D27 1.16585 -0.00005 0.00000 0.00963 0.00964 1.17549 D28 -0.91935 -0.00004 0.00000 0.01069 0.01070 -0.90865 D29 -3.04314 -0.00006 0.00000 0.00847 0.00848 -3.03467 D30 -0.94675 0.00003 0.00000 0.00982 0.00982 -0.93693 D31 -3.03194 0.00004 0.00000 0.01088 0.01088 -3.02107 D32 1.12744 0.00002 0.00000 0.00866 0.00866 1.13610 D33 -3.12188 0.00009 0.00000 -0.01176 -0.01175 -3.13363 D34 1.08943 0.00002 0.00000 -0.01317 -0.01316 1.07627 D35 -1.06759 0.00003 0.00000 -0.01547 -0.01546 -1.08305 D36 -1.04806 0.00000 0.00000 -0.01282 -0.01284 -1.06090 D37 -3.11993 -0.00007 0.00000 -0.01423 -0.01424 -3.13418 D38 1.00623 -0.00006 0.00000 -0.01654 -0.01655 0.98969 D39 1.08984 0.00000 0.00000 -0.01250 -0.01250 1.07734 D40 -0.98203 -0.00007 0.00000 -0.01391 -0.01391 -0.99595 D41 -3.13905 -0.00006 0.00000 -0.01621 -0.01622 3.12792 D42 3.11995 0.00000 0.00000 -0.00285 -0.00286 3.11709 D43 -1.12293 0.00002 0.00000 -0.00329 -0.00330 -1.12623 D44 1.02495 0.00004 0.00000 -0.00330 -0.00332 1.02163 D45 1.00480 -0.00001 0.00000 -0.00320 -0.00319 1.00161 D46 3.04512 0.00001 0.00000 -0.00364 -0.00363 3.04148 D47 -1.09020 0.00003 0.00000 -0.00364 -0.00366 -1.09385 D48 -1.04378 0.00000 0.00000 -0.00329 -0.00329 -1.04707 D49 0.99653 0.00002 0.00000 -0.00373 -0.00373 0.99280 D50 -3.13878 0.00004 0.00000 -0.00373 -0.00375 3.14065 D51 -1.03120 -0.00004 0.00000 0.00306 0.00308 -1.02812 D52 1.08572 -0.00003 0.00000 0.00361 0.00363 1.08935 D53 3.13504 -0.00005 0.00000 0.00322 0.00324 3.13828 D54 -3.12553 0.00001 0.00000 0.00271 0.00271 -3.12282 D55 -1.00861 0.00002 0.00000 0.00327 0.00326 -1.00535 D56 1.04071 0.00000 0.00000 0.00287 0.00288 1.04359 D57 1.11702 -0.00003 0.00000 0.00278 0.00278 1.11981 D58 -3.04924 -0.00002 0.00000 0.00334 0.00334 -3.04591 D59 -0.99992 -0.00004 0.00000 0.00294 0.00295 -0.99697 D60 0.81146 -0.00003 0.00000 0.00913 0.00915 0.82061 D61 -1.30937 0.00001 0.00000 0.00830 0.00832 -1.30105 D62 2.96327 0.00001 0.00000 0.00863 0.00864 2.97191 D63 -1.28803 -0.00005 0.00000 0.00853 0.00855 -1.27948 D64 2.87433 0.00000 0.00000 0.00771 0.00772 2.88205 D65 0.86378 -0.00001 0.00000 0.00803 0.00803 0.87182 D66 2.89297 -0.00014 0.00000 0.00952 0.00953 2.90250 D67 0.77215 -0.00010 0.00000 0.00869 0.00870 0.78085 D68 -1.23840 -0.00010 0.00000 0.00902 0.00902 -1.22938 D69 3.00834 -0.00002 0.00000 -0.00932 -0.00932 2.99902 D70 -1.18906 -0.00005 0.00000 -0.01035 -0.01034 -1.19940 D71 0.93852 -0.00003 0.00000 -0.00790 -0.00790 0.93063 D72 -1.18104 -0.00001 0.00000 -0.01060 -0.01061 -1.19164 D73 0.90475 -0.00004 0.00000 -0.01162 -0.01163 0.89312 D74 3.03234 -0.00002 0.00000 -0.00918 -0.00919 3.02315 D75 0.93001 0.00005 0.00000 -0.01019 -0.01018 0.91983 D76 3.01580 0.00003 0.00000 -0.01121 -0.01121 3.00459 D77 -1.13980 0.00004 0.00000 -0.00876 -0.00876 -1.14856 D78 3.06892 -0.00003 0.00000 0.01200 0.01199 3.08091 D79 -1.14818 0.00001 0.00000 0.01146 0.01145 -1.13672 D80 0.99435 0.00005 0.00000 0.01245 0.01244 1.00679 D81 0.99635 -0.00001 0.00000 0.01355 0.01356 1.00990 D82 3.06244 0.00003 0.00000 0.01301 0.01302 3.07545 D83 -1.07822 0.00006 0.00000 0.01400 0.01400 -1.06421 D84 -1.13894 -0.00001 0.00000 0.01290 0.01291 -1.12603 D85 0.92715 0.00003 0.00000 0.01236 0.01237 0.93952 D86 3.06968 0.00007 0.00000 0.01335 0.01336 3.08303 D87 -1.83816 -0.00002 0.00000 -0.06887 -0.06831 -1.90646 D88 0.22568 -0.00101 0.00000 -0.07836 -0.07846 0.14723 D89 2.30872 -0.00036 0.00000 -0.08716 -0.08763 2.22110 D90 -1.58814 0.00090 0.00000 -0.01227 -0.01230 -1.60044 D91 0.18355 0.00001 0.00000 -0.01186 -0.01178 0.17177 D92 2.78960 0.00039 0.00000 -0.01770 -0.01774 2.77186 D93 0.87715 0.00052 0.00000 -0.05040 -0.05044 0.82671 D94 2.92822 0.00056 0.00000 -0.05408 -0.05412 2.87410 D95 -1.28414 0.00060 0.00000 -0.05050 -0.05054 -1.33468 D96 -0.90782 -0.00006 0.00000 -0.07236 -0.07231 -0.98013 D97 1.14324 -0.00002 0.00000 -0.07603 -0.07599 1.06726 D98 -3.06911 0.00002 0.00000 -0.07246 -0.07241 -3.14152 D99 2.78518 -0.00032 0.00000 -0.06626 -0.06627 2.71891 D100 -1.44694 -0.00028 0.00000 -0.06994 -0.06994 -1.51688 D101 0.62389 -0.00024 0.00000 -0.06636 -0.06637 0.55753 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.374473 0.001800 NO RMS Displacement 0.078715 0.001200 NO Predicted change in Energy=-3.157816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.288376 -0.116514 -0.253167 2 6 0 2.406816 -1.133988 -0.195809 3 6 0 3.493549 -0.616462 0.765391 4 1 0 3.135037 -0.736802 1.793178 5 1 0 4.365431 -1.266388 0.654985 6 6 0 3.870052 0.847454 0.542243 7 1 0 4.624396 1.143244 1.275872 8 1 0 4.327909 0.988677 -0.441195 9 6 0 2.957096 -1.360780 -1.621968 10 1 0 3.666733 -2.190580 -1.594118 11 1 0 3.477850 -0.488119 -2.012050 12 1 0 2.148808 -1.622302 -2.307319 13 6 0 1.848578 -2.463745 0.328661 14 1 0 2.667380 -3.184058 0.372069 15 1 0 1.078436 -2.874936 -0.324409 16 1 0 1.457223 -2.364314 1.342703 17 6 0 1.489301 1.382589 -0.269795 18 6 0 2.633032 1.729980 0.701481 19 1 0 2.259199 1.637161 1.726887 20 1 0 2.882022 2.783397 0.548769 21 6 0 1.803985 1.835477 -1.714821 22 1 0 1.802692 2.927268 -1.744253 23 1 0 2.777632 1.493720 -2.062633 24 1 0 1.038024 1.474432 -2.403808 25 6 0 0.199157 2.074273 0.188052 26 1 0 0.386442 3.149014 0.228011 27 1 0 -0.619864 1.905963 -0.512418 28 1 0 -0.096215 1.740189 1.182437 29 8 0 0.205538 -0.535490 -0.837234 30 1 0 -0.596595 -0.848649 -0.116351 31 6 0 -1.416387 -1.113036 1.030463 32 1 0 -1.399472 -2.198697 0.921382 33 8 0 -0.655682 -0.600420 1.996072 34 1 0 -0.058330 -1.252799 2.391044 35 6 0 -2.662922 -0.367419 0.708408 36 1 0 -2.990489 -0.573889 -0.311093 37 1 0 -3.449929 -0.726954 1.386117 38 1 0 -2.539631 0.704033 0.860986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513093 0.000000 3 C 2.479959 1.540366 0.000000 4 H 2.825322 2.155025 1.095153 0.000000 5 H 3.408111 2.139522 1.093056 1.757787 0.000000 6 C 2.868267 2.571359 1.527939 2.148244 2.174038 7 H 3.879945 3.502754 2.153130 2.453644 2.501777 8 H 3.239686 2.873416 2.174507 3.064743 2.507656 9 C 2.491273 1.545371 2.557591 3.476239 2.678961 10 H 3.428773 2.158483 2.841675 3.724237 2.529975 11 H 2.832941 2.205220 2.780449 3.828724 2.916604 12 H 2.688361 2.182544 3.501655 4.309390 3.716899 13 C 2.482306 1.534585 2.511795 2.604250 2.806189 14 H 3.420877 2.143167 2.725767 2.868330 2.576989 15 H 2.767318 2.193635 3.481543 3.644914 3.788268 16 H 2.761868 2.186881 2.744977 2.380500 3.183720 17 C 1.512599 2.679639 3.014105 3.384690 4.018012 18 C 2.475679 3.009753 2.500073 2.743870 3.461443 19 H 2.817532 3.376065 2.743522 2.531242 3.743766 20 H 3.404745 4.015734 3.461204 3.742242 4.314226 21 C 2.492499 3.389473 3.875318 4.549108 4.668892 22 H 3.428186 4.388216 4.659971 5.264406 5.469070 23 H 2.843396 3.244593 3.600434 4.468809 4.186257 24 H 2.686827 3.681400 4.521644 5.186686 5.285825 25 C 2.486084 3.913316 4.292598 4.370122 5.360586 26 H 3.421796 4.754538 4.911385 5.010398 5.959063 27 H 2.792669 4.301433 4.991552 5.138021 6.023272 28 H 2.724958 4.052853 4.314411 4.116975 5.405923 29 O 1.299697 2.369651 3.658685 3.942278 4.479468 30 H 2.026785 3.017980 4.190544 4.193315 5.038964 31 C 3.155393 4.015104 4.942097 4.630199 5.796026 32 H 3.597163 4.107256 5.144848 4.843443 5.845877 33 O 3.012076 3.803673 4.327927 3.798594 5.239619 34 H 3.177517 3.575313 3.957716 3.289572 4.752236 35 C 4.074351 5.206484 6.161770 5.910118 7.085813 36 H 4.303631 5.427513 6.572928 6.478932 7.451337 37 H 5.050884 6.080265 6.972045 6.597543 7.867998 38 H 4.070415 5.381679 6.176740 5.928477 7.183653 6 7 8 9 10 6 C 0.000000 7 H 1.093041 0.000000 8 H 1.093951 1.749319 0.000000 9 C 3.223909 4.177021 2.965351 0.000000 10 H 3.719546 4.502037 3.445876 1.092213 0.000000 11 H 2.908950 3.845302 2.317566 1.088525 1.763155 12 H 4.145163 5.159073 3.879189 1.091526 1.770789 13 C 3.885358 4.648950 4.319604 2.500059 2.660336 14 H 4.210518 4.834491 4.564041 2.717436 2.419007 15 H 4.732905 5.592897 5.049775 2.739651 2.963070 16 H 4.096087 4.726352 4.760849 3.470730 3.679271 17 C 2.571721 3.503597 2.870930 3.392472 4.388915 18 C 1.527883 2.154000 2.174362 3.880235 4.659302 19 H 2.149853 2.457952 3.066053 4.548576 5.259451 20 H 2.173504 2.500929 2.508314 4.678882 5.472493 21 C 3.215456 4.168711 2.951167 3.399169 4.437740 22 H 3.718557 4.501767 3.439886 4.442404 5.448812 23 H 2.897658 3.831317 2.299454 2.893884 3.818910 24 H 4.134331 5.148960 3.861496 3.511771 4.582360 25 C 3.886644 4.651118 4.315213 4.762561 5.778337 26 H 4.187058 4.804308 4.544233 5.510800 6.526233 27 H 4.732028 5.593030 5.032589 4.969643 6.027159 28 H 4.115592 4.759122 4.772194 5.177201 6.109008 29 O 4.152607 5.177805 4.412921 2.977915 3.910507 30 H 4.823011 5.758877 5.266121 3.893311 4.707498 31 C 5.659356 6.453067 6.291257 5.120949 5.821309 32 H 6.098415 6.897914 6.694690 5.113748 5.656345 33 O 4.969127 5.606984 5.770761 5.169189 5.839635 34 H 4.822998 5.377039 5.681979 5.020828 5.535074 35 C 6.647050 7.463854 7.213342 6.164577 6.977827 36 H 7.058003 7.965769 7.484484 6.140957 6.969824 37 H 7.534786 8.288819 8.171734 7.106355 7.853081 38 H 6.419205 7.189458 6.995699 6.375149 7.274976 11 12 13 14 15 11 H 0.000000 12 H 1.771978 0.000000 13 C 3.469374 2.783264 0.000000 14 H 3.689034 3.144379 1.091408 0.000000 15 H 3.781827 2.578124 1.090274 1.762209 0.000000 16 H 4.342512 3.788342 1.091479 1.754592 1.784230 17 C 3.238723 3.689963 3.909158 4.759635 4.277653 18 C 3.605126 4.530468 4.282720 4.925186 4.967340 19 H 4.470076 5.187591 4.352134 5.024569 5.095197 20 H 4.197097 5.301417 5.352471 5.973927 6.002674 21 C 2.879109 3.525080 4.760369 5.504207 4.964641 22 H 3.813494 4.597328 5.775993 6.524937 6.017149 23 H 2.102510 3.188241 4.716244 5.274612 4.999384 24 H 3.155603 3.291339 4.861339 5.662316 4.821052 25 C 4.707029 4.867513 4.830524 5.811715 5.052763 26 H 5.272894 5.683246 5.800951 6.732847 6.088678 27 H 4.977126 4.830721 5.088709 6.123447 5.077063 28 H 5.286213 5.340869 4.710012 5.704592 4.994975 29 O 3.477134 2.668072 2.788737 3.812872 2.549108 30 H 4.508298 3.596681 2.964024 4.043046 2.637206 31 C 5.796634 4.910271 3.602352 4.625989 3.341275 32 H 5.943010 4.831877 3.312310 4.220423 2.854702 33 O 5.758797 5.237231 3.538864 4.511686 3.683100 34 H 5.698819 5.204096 3.058776 3.903270 3.361139 35 C 6.717480 5.815676 4.989230 6.038104 4.620835 36 H 6.688798 5.612171 5.234253 6.268267 4.674521 37 H 7.720020 6.766756 5.675283 6.669867 5.295831 38 H 6.773894 6.118125 5.438250 6.516844 5.225380 16 17 18 19 20 16 H 0.000000 17 C 4.079272 0.000000 18 C 4.307775 1.540187 0.000000 19 H 4.099092 2.155062 1.095365 0.000000 20 H 5.399936 2.138219 1.093163 1.757763 0.000000 21 C 5.206432 1.546684 2.556749 3.477342 2.680402 22 H 6.135917 2.158303 2.846854 3.731165 2.538425 23 H 5.312647 2.210523 2.777959 3.827508 2.914376 24 H 5.380338 2.183139 3.500310 4.310497 3.719063 25 C 4.755733 1.533793 2.511154 2.608228 2.798345 26 H 5.725896 2.141113 2.699073 2.835410 2.542534 27 H 5.098139 2.186633 3.476471 3.657287 3.762873 28 H 4.391560 2.179615 2.771320 2.419714 3.218651 29 O 3.108607 2.376776 3.659607 3.938610 4.483255 30 H 2.940110 3.058256 4.212916 4.210978 5.072959 31 C 3.149734 4.044977 4.958705 4.643115 5.821558 32 H 2.892343 4.752844 5.634176 5.361764 6.579612 33 O 2.828883 3.696949 4.233481 3.684529 5.104924 34 H 2.152065 4.052222 4.358327 3.763497 5.322642 35 C 4.622284 4.610897 5.696161 5.411369 6.379618 36 H 5.071765 4.888562 6.160934 6.049903 6.818879 37 H 5.173294 5.620340 6.596034 6.188643 7.288163 38 H 5.061783 4.239269 5.275836 4.964804 5.815114 21 22 23 24 25 21 C 0.000000 22 H 1.092188 0.000000 23 H 1.088926 1.762650 0.000000 24 H 1.091674 1.769311 1.772853 0.000000 25 C 2.500684 2.651929 3.471477 2.789488 0.000000 26 H 2.740328 2.438188 3.702004 3.186730 1.091669 27 H 2.706618 2.903319 3.757138 2.551894 1.090771 28 H 3.466114 3.685176 4.341685 3.770713 1.089798 29 O 2.991099 3.919729 3.497851 2.680853 2.803946 30 H 3.939850 4.760692 4.545339 3.647073 3.044561 31 C 5.157626 5.863921 5.826853 4.951095 3.671318 32 H 5.786731 6.605678 6.323486 5.521788 4.620785 33 O 5.074867 5.698966 5.713681 5.150979 3.339710 34 H 5.464777 6.167418 5.951578 5.624090 3.998610 35 C 5.538776 6.067307 6.382956 5.174486 3.797911 36 H 5.546393 6.106278 6.372920 4.980361 4.175614 37 H 6.617060 7.123383 7.457063 6.273066 4.753742 38 H 5.175127 5.530444 6.119186 4.904285 3.135499 26 27 28 29 30 26 H 0.000000 27 H 1.762403 0.000000 28 H 1.768806 1.781635 0.000000 29 O 3.839667 2.597592 3.057588 0.000000 30 H 4.131132 2.783037 2.939271 1.123013 0.000000 31 C 4.696721 3.482712 3.147514 2.540176 1.434275 32 H 5.680516 4.417216 4.157096 2.904315 1.882586 33 O 4.274379 3.546231 2.540365 2.962016 2.127778 34 H 4.924682 4.327030 3.228025 3.317520 2.596170 35 C 4.679178 3.291317 3.354803 3.262717 2.276295 36 H 5.055127 3.436577 3.995299 3.239273 2.417467 37 H 5.575131 4.306501 4.168414 4.282802 3.227033 38 H 3.865293 2.648845 2.673431 3.457792 2.672340 31 32 33 34 35 31 C 0.000000 32 H 1.091258 0.000000 33 O 1.331858 2.064624 0.000000 34 H 1.927443 2.203019 0.968727 0.000000 35 C 1.487787 2.235003 2.396117 3.224758 0.000000 36 H 2.137346 2.586566 3.282535 4.044752 1.090556 37 H 2.100200 2.566394 2.862843 3.576218 1.099061 38 H 2.142928 3.119207 2.557202 3.511001 1.089262 36 37 38 36 H 0.000000 37 H 1.764947 0.000000 38 H 1.791683 1.775424 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8841806 0.5365155 0.4465900 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1077.2339195347 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -638.734929568 A.U. after 12 cycles Convg = 0.4357D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000839885 -0.000551061 -0.000682828 2 6 0.000133137 0.000086364 0.000158933 3 6 0.000016118 0.000005468 0.000003747 4 1 0.000066755 0.000067183 0.000041120 5 1 -0.000016162 0.000016805 -0.000014345 6 6 -0.000031214 0.000015912 0.000058501 7 1 -0.000007652 0.000004229 0.000001118 8 1 0.000008839 -0.000034487 0.000007347 9 6 0.000045693 -0.000114102 0.000046096 10 1 0.000026190 0.000001575 -0.000002940 11 1 0.000037860 -0.000022968 0.000027041 12 1 -0.000002086 -0.000043373 0.000005910 13 6 0.000194942 -0.000030829 -0.000330840 14 1 -0.000080773 -0.000001123 0.000089285 15 1 0.000024650 0.000018348 0.000032941 16 1 -0.000021359 -0.000291729 0.000226951 17 6 0.000310428 0.000238858 0.000243144 18 6 -0.000023110 0.000041765 0.000057158 19 1 0.000011869 0.000010613 -0.000056746 20 1 0.000021577 -0.000014543 -0.000008192 21 6 -0.000143842 -0.000051584 0.000076470 22 1 0.000007517 -0.000006700 0.000072846 23 1 -0.000069997 0.000050500 0.000018218 24 1 0.000029010 -0.000011822 -0.000001687 25 6 -0.000263192 -0.000496395 -0.000225413 26 1 -0.000045950 -0.000068342 0.000180923 27 1 -0.000123994 -0.000051960 0.000097092 28 1 0.000001146 0.000005685 0.000395494 29 8 0.000318435 0.000043909 0.000189002 30 1 0.000196428 0.000303217 0.000236449 31 6 0.000629693 0.000169646 0.000262217 32 1 0.000298351 0.000306037 0.000030818 33 8 -0.001231711 0.000689748 -0.000501783 34 1 0.000671997 -0.000490600 -0.000784844 35 6 -0.000193084 -0.000409271 0.000287676 36 1 -0.000089406 0.000063769 0.000076179 37 1 0.000124598 0.000329760 0.000154244 38 1 0.000008186 0.000221496 -0.000467299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231711 RMS 0.000264918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003036423 RMS 0.000423511 Search for a saddle point. Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03425 0.00098 0.00207 0.00243 0.00326 Eigenvalues --- 0.00370 0.00413 0.00473 0.00568 0.00741 Eigenvalues --- 0.00867 0.01006 0.01158 0.02232 0.02362 Eigenvalues --- 0.03448 0.03518 0.03830 0.03833 0.03934 Eigenvalues --- 0.04019 0.04239 0.04293 0.04317 0.04365 Eigenvalues --- 0.04392 0.04461 0.04502 0.04572 0.04606 Eigenvalues --- 0.04637 0.04730 0.04733 0.04791 0.05463 Eigenvalues --- 0.05798 0.05844 0.06445 0.06705 0.07077 Eigenvalues --- 0.07380 0.07886 0.08169 0.08625 0.09799 Eigenvalues --- 0.10380 0.10645 0.11496 0.11823 0.11895 Eigenvalues --- 0.12061 0.12207 0.12311 0.12564 0.13521 Eigenvalues --- 0.14167 0.14264 0.14502 0.14546 0.14711 Eigenvalues --- 0.14955 0.15141 0.15212 0.15486 0.15552 Eigenvalues --- 0.17274 0.18051 0.18176 0.18819 0.20068 Eigenvalues --- 0.20886 0.22477 0.23861 0.25964 0.26110 Eigenvalues --- 0.26278 0.26355 0.26809 0.27527 0.27718 Eigenvalues --- 0.29672 0.31484 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33585 0.33635 0.33660 0.33729 Eigenvalues --- 0.33842 0.33895 0.33919 0.33987 0.34021 Eigenvalues --- 0.34082 0.34161 0.34467 0.34668 0.34766 Eigenvalues --- 0.34947 0.36086 0.38221 0.38406 0.38897 Eigenvalues --- 0.43436 0.51872 0.535191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.60866 -0.57338 0.17313 -0.15080 -0.14038 D100 D96 D99 R33 D97 1 -0.13335 0.12538 -0.11986 -0.11911 0.11189 RFO step: Lambda0=6.195636689D-07 Lambda=-4.69061875D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04235519 RMS(Int)= 0.00073339 Iteration 2 RMS(Cart)= 0.00320010 RMS(Int)= 0.00007107 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00007097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85933 0.00050 0.00000 0.00651 0.00653 2.86586 R2 2.85840 -0.00060 0.00000 0.00530 0.00531 2.86371 R3 2.45607 -0.00079 0.00000 -0.00366 -0.00366 2.45241 R4 2.91087 0.00016 0.00000 -0.00088 -0.00088 2.90999 R5 2.92033 -0.00002 0.00000 0.00027 0.00027 2.92059 R6 2.89995 0.00023 0.00000 0.00019 0.00019 2.90014 R7 2.06954 0.00001 0.00000 -0.00004 -0.00004 2.06950 R8 2.06558 -0.00002 0.00000 -0.00004 -0.00004 2.06553 R9 2.88739 0.00019 0.00000 -0.00041 -0.00042 2.88697 R10 2.06555 0.00000 0.00000 -0.00008 -0.00008 2.06547 R11 2.06727 -0.00001 0.00000 -0.00007 -0.00007 2.06720 R12 2.88728 -0.00003 0.00000 -0.00057 -0.00058 2.88670 R13 2.06398 0.00002 0.00000 -0.00013 -0.00013 2.06385 R14 2.05701 -0.00001 0.00000 0.00000 0.00000 2.05702 R15 2.06268 0.00001 0.00000 -0.00005 -0.00005 2.06263 R16 2.06246 -0.00006 0.00000 -0.00026 -0.00026 2.06220 R17 2.06032 -0.00005 0.00000 -0.00005 -0.00005 2.06027 R18 2.06260 0.00020 0.00000 0.00146 0.00146 2.06405 R19 2.91053 -0.00002 0.00000 -0.00058 -0.00059 2.90995 R20 2.92281 -0.00018 0.00000 -0.00118 -0.00118 2.92163 R21 2.89845 0.00022 0.00000 -0.00005 -0.00005 2.89840 R22 2.06994 -0.00006 0.00000 -0.00047 -0.00047 2.06947 R23 2.06578 -0.00001 0.00000 0.00003 0.00003 2.06580 R24 2.06394 -0.00001 0.00000 -0.00034 -0.00034 2.06360 R25 2.05777 -0.00008 0.00000 -0.00013 -0.00013 2.05764 R26 2.06296 -0.00001 0.00000 -0.00022 -0.00022 2.06274 R27 2.06296 -0.00007 0.00000 -0.00001 -0.00001 2.06295 R28 2.06126 0.00004 0.00000 -0.00014 -0.00014 2.06112 R29 2.05942 0.00035 0.00000 -0.00063 -0.00063 2.05879 R30 2.12219 -0.00108 0.00000 0.00839 0.00838 2.13057 R31 2.71039 -0.00119 0.00000 -0.03115 -0.03114 2.67925 R32 2.06218 -0.00031 0.00000 -0.00046 -0.00046 2.06172 R33 2.51685 -0.00117 0.00000 0.00088 0.00088 2.51772 R34 2.81151 0.00038 0.00000 0.00153 0.00153 2.81304 R35 1.83063 0.00042 0.00000 0.00148 0.00148 1.83211 R36 2.06085 -0.00006 0.00000 0.00028 0.00028 2.06113 R37 2.07692 -0.00010 0.00000 -0.00060 -0.00060 2.07633 R38 2.05841 0.00016 0.00000 -0.00041 -0.00041 2.05799 A1 2.17569 0.00016 0.00000 -0.00295 -0.00299 2.17270 A2 1.99995 0.00090 0.00000 -0.00263 -0.00273 1.99723 A3 2.01000 -0.00090 0.00000 -0.00351 -0.00360 2.00640 A4 1.89570 -0.00017 0.00000 0.00098 0.00098 1.89669 A5 1.90383 0.00012 0.00000 -0.00163 -0.00163 1.90220 A6 1.90367 0.00019 0.00000 0.00296 0.00295 1.90662 A7 1.95407 -0.00007 0.00000 -0.00147 -0.00147 1.95260 A8 1.91188 0.00017 0.00000 0.00171 0.00170 1.91358 A9 1.89417 -0.00024 0.00000 -0.00243 -0.00242 1.89175 A10 1.89415 0.00009 0.00000 0.00243 0.00243 1.89658 A11 1.87544 -0.00006 0.00000 -0.00136 -0.00136 1.87407 A12 1.98735 0.00006 0.00000 -0.00053 -0.00053 1.98681 A13 1.86563 0.00001 0.00000 -0.00014 -0.00014 1.86549 A14 1.89970 -0.00010 0.00000 -0.00088 -0.00088 1.89883 A15 1.93733 0.00001 0.00000 0.00056 0.00056 1.93789 A16 1.90848 0.00001 0.00000 0.00005 0.00005 1.90853 A17 1.93704 0.00007 0.00000 0.00042 0.00043 1.93747 A18 1.91632 -0.00016 0.00000 -0.00167 -0.00169 1.91463 A19 1.85417 -0.00002 0.00000 0.00032 0.00032 1.85449 A20 1.90974 0.00001 0.00000 -0.00059 -0.00058 1.90916 A21 1.93691 0.00010 0.00000 0.00152 0.00152 1.93843 A22 1.89581 -0.00001 0.00000 -0.00062 -0.00062 1.89519 A23 1.96428 0.00000 0.00000 0.00009 0.00009 1.96437 A24 1.92936 0.00000 0.00000 0.00056 0.00056 1.92992 A25 1.88324 -0.00002 0.00000 -0.00055 -0.00055 1.88269 A26 1.89137 -0.00001 0.00000 -0.00036 -0.00036 1.89101 A27 1.89793 0.00003 0.00000 0.00083 0.00083 1.89876 A28 1.88870 0.00004 0.00000 -0.00023 -0.00023 1.88847 A29 1.95956 -0.00007 0.00000 0.00013 0.00012 1.95969 A30 1.94874 0.00040 0.00000 0.00503 0.00502 1.95377 A31 1.88058 -0.00002 0.00000 -0.00091 -0.00091 1.87967 A32 1.86729 -0.00024 0.00000 -0.00431 -0.00431 1.86298 A33 1.91514 -0.00013 0.00000 -0.00015 -0.00016 1.91498 A34 1.89151 0.00011 0.00000 0.00272 0.00272 1.89424 A35 1.90445 0.00011 0.00000 -0.00218 -0.00219 1.90226 A36 1.90914 -0.00047 0.00000 -0.00101 -0.00101 1.90813 A37 1.95201 -0.00001 0.00000 0.00107 0.00107 1.95308 A38 1.91205 -0.00003 0.00000 -0.00171 -0.00172 1.91033 A39 1.89439 0.00028 0.00000 0.00106 0.00106 1.89545 A40 1.98801 0.00007 0.00000 0.00232 0.00232 1.99033 A41 1.90174 -0.00019 0.00000 -0.00145 -0.00146 1.90028 A42 1.93654 0.00014 0.00000 0.00026 0.00026 1.93680 A43 1.89420 0.00003 0.00000 0.00026 0.00026 1.89446 A44 1.87381 -0.00007 0.00000 -0.00121 -0.00121 1.87259 A45 1.86520 0.00002 0.00000 -0.00030 -0.00031 1.86489 A46 1.89404 -0.00010 0.00000 -0.00068 -0.00068 1.89336 A47 1.96973 0.00003 0.00000 -0.00070 -0.00070 1.96903 A48 1.92842 0.00003 0.00000 0.00097 0.00097 1.92939 A49 1.88198 0.00002 0.00000 -0.00005 -0.00005 1.88193 A50 1.88890 0.00004 0.00000 0.00033 0.00033 1.88923 A51 1.89861 -0.00002 0.00000 0.00015 0.00015 1.89876 A52 1.88661 0.00010 0.00000 -0.00022 -0.00022 1.88639 A53 1.95014 0.00018 0.00000 0.00197 0.00197 1.95211 A54 1.94132 -0.00010 0.00000 -0.00136 -0.00136 1.93996 A55 1.87993 -0.00002 0.00000 -0.00031 -0.00031 1.87962 A56 1.89115 -0.00013 0.00000 -0.00047 -0.00048 1.89067 A57 1.91255 -0.00004 0.00000 0.00034 0.00034 1.91289 A58 1.97851 -0.00304 0.00000 -0.01036 -0.01036 1.96815 A59 1.66554 -0.00002 0.00000 0.00629 0.00625 1.67180 A60 1.75411 -0.00108 0.00000 -0.02089 -0.02086 1.73325 A61 1.78588 0.00067 0.00000 0.01862 0.01859 1.80447 A62 2.03368 -0.00003 0.00000 -0.00352 -0.00328 2.03040 A63 2.08281 0.00001 0.00000 -0.00179 -0.00217 2.08064 A64 2.02929 0.00023 0.00000 0.00263 0.00275 2.03204 A65 1.96991 -0.00106 0.00000 -0.01025 -0.01025 1.95966 A66 1.93814 0.00010 0.00000 0.00195 0.00195 1.94009 A67 1.87815 0.00009 0.00000 0.00279 0.00279 1.88094 A68 1.94745 0.00014 0.00000 -0.00124 -0.00124 1.94621 A69 1.87489 0.00001 0.00000 -0.00217 -0.00218 1.87271 A70 1.92962 -0.00026 0.00000 -0.00414 -0.00414 1.92548 A71 1.89279 -0.00008 0.00000 0.00302 0.00302 1.89581 A72 3.22834 -0.00070 0.00000 -0.00227 -0.00228 3.22606 A73 3.50165 0.00203 0.00000 0.13441 0.13435 3.63599 D1 0.68968 -0.00029 0.00000 -0.00558 -0.00558 0.68410 D2 -1.44452 -0.00018 0.00000 -0.00338 -0.00339 -1.44791 D3 2.77249 -0.00007 0.00000 -0.00123 -0.00123 2.77127 D4 -2.93652 -0.00014 0.00000 -0.02766 -0.02766 -2.96418 D5 1.21246 -0.00002 0.00000 -0.02546 -0.02546 1.18700 D6 -0.85371 0.00008 0.00000 -0.02330 -0.02330 -0.87702 D7 -0.69329 0.00026 0.00000 0.01105 0.01105 -0.68224 D8 1.43618 0.00039 0.00000 0.01270 0.01270 1.44888 D9 -2.77701 0.00051 0.00000 0.01210 0.01211 -2.76491 D10 2.93538 -0.00033 0.00000 0.03303 0.03302 2.96839 D11 -1.21835 -0.00021 0.00000 0.03468 0.03467 -1.18368 D12 0.85165 -0.00009 0.00000 0.03408 0.03407 0.88572 D13 1.75284 0.00175 0.00000 0.00801 0.00800 1.76084 D14 -1.82593 0.00214 0.00000 -0.01177 -0.01176 -1.83769 D15 1.30741 0.00007 0.00000 -0.00467 -0.00467 1.30274 D16 -2.96422 0.00010 0.00000 -0.00431 -0.00432 -2.96854 D17 -0.81116 0.00010 0.00000 -0.00495 -0.00495 -0.81611 D18 -2.87239 0.00007 0.00000 -0.00698 -0.00698 -2.87937 D19 -0.86084 0.00009 0.00000 -0.00662 -0.00662 -0.86746 D20 1.29223 0.00010 0.00000 -0.00725 -0.00726 1.28497 D21 -0.77025 -0.00016 0.00000 -0.00983 -0.00983 -0.78008 D22 1.24130 -0.00013 0.00000 -0.00947 -0.00947 1.23183 D23 -2.88882 -0.00013 0.00000 -0.01011 -0.01011 -2.89893 D24 -3.00904 -0.00012 0.00000 0.00558 0.00558 -3.00346 D25 1.19000 -0.00009 0.00000 0.00662 0.00663 1.19663 D26 -0.93602 -0.00013 0.00000 0.00509 0.00509 -0.93093 D27 1.17549 0.00005 0.00000 0.00637 0.00637 1.18186 D28 -0.90865 0.00008 0.00000 0.00742 0.00741 -0.90124 D29 -3.03467 0.00004 0.00000 0.00588 0.00588 -3.02879 D30 -0.93693 0.00004 0.00000 0.00680 0.00680 -0.93013 D31 -3.02107 0.00007 0.00000 0.00785 0.00785 -3.01322 D32 1.13610 0.00003 0.00000 0.00631 0.00631 1.14241 D33 -3.13363 0.00002 0.00000 -0.02987 -0.02988 3.11967 D34 1.07627 0.00006 0.00000 -0.02868 -0.02868 1.04759 D35 -1.08305 -0.00002 0.00000 -0.03238 -0.03239 -1.11544 D36 -1.06090 0.00003 0.00000 -0.02592 -0.02591 -1.08681 D37 -3.13418 0.00007 0.00000 -0.02472 -0.02471 3.12430 D38 0.98969 -0.00001 0.00000 -0.02842 -0.02842 0.96127 D39 1.07734 -0.00009 0.00000 -0.02820 -0.02820 1.04913 D40 -0.99595 -0.00006 0.00000 -0.02701 -0.02700 -1.02295 D41 3.12792 -0.00013 0.00000 -0.03071 -0.03071 3.09721 D42 3.11709 0.00002 0.00000 0.00443 0.00443 3.12152 D43 -1.12623 0.00004 0.00000 0.00510 0.00510 -1.12113 D44 1.02163 0.00010 0.00000 0.00615 0.00615 1.02778 D45 1.00161 -0.00006 0.00000 0.00231 0.00231 1.00392 D46 3.04148 -0.00004 0.00000 0.00298 0.00298 3.04446 D47 -1.09385 0.00002 0.00000 0.00403 0.00403 -1.08982 D48 -1.04707 -0.00001 0.00000 0.00268 0.00268 -1.04439 D49 0.99280 0.00001 0.00000 0.00335 0.00335 0.99615 D50 3.14065 0.00007 0.00000 0.00440 0.00440 -3.13813 D51 -1.02812 -0.00005 0.00000 -0.00056 -0.00056 -1.02868 D52 1.08935 -0.00010 0.00000 0.00027 0.00027 1.08962 D53 3.13828 -0.00011 0.00000 -0.00084 -0.00084 3.13745 D54 -3.12282 0.00004 0.00000 0.00077 0.00078 -3.12204 D55 -1.00535 -0.00001 0.00000 0.00161 0.00161 -1.00374 D56 1.04359 -0.00003 0.00000 0.00050 0.00050 1.04409 D57 1.11981 0.00000 0.00000 -0.00015 -0.00015 1.11965 D58 -3.04591 -0.00005 0.00000 0.00068 0.00068 -3.04523 D59 -0.99697 -0.00006 0.00000 -0.00043 -0.00043 -0.99740 D60 0.82061 -0.00002 0.00000 -0.00561 -0.00561 0.81500 D61 -1.30105 0.00015 0.00000 -0.00548 -0.00548 -1.30652 D62 2.97191 0.00016 0.00000 -0.00463 -0.00463 2.96728 D63 -1.27948 -0.00022 0.00000 -0.00535 -0.00535 -1.28484 D64 2.88205 -0.00005 0.00000 -0.00522 -0.00522 2.87683 D65 0.87182 -0.00005 0.00000 -0.00437 -0.00437 0.86745 D66 2.90250 -0.00054 0.00000 -0.00621 -0.00621 2.89629 D67 0.78085 -0.00037 0.00000 -0.00608 -0.00608 0.77477 D68 -1.22938 -0.00037 0.00000 -0.00523 -0.00523 -1.23461 D69 2.99902 -0.00018 0.00000 -0.01097 -0.01097 2.98805 D70 -1.19940 -0.00020 0.00000 -0.01192 -0.01192 -1.21132 D71 0.93063 -0.00019 0.00000 -0.01151 -0.01152 0.91911 D72 -1.19164 0.00003 0.00000 -0.00835 -0.00834 -1.19998 D73 0.89312 0.00000 0.00000 -0.00930 -0.00929 0.88383 D74 3.02315 0.00002 0.00000 -0.00889 -0.00889 3.01426 D75 0.91983 0.00017 0.00000 -0.00910 -0.00911 0.91072 D76 3.00459 0.00014 0.00000 -0.01006 -0.01006 2.99454 D77 -1.14856 0.00016 0.00000 -0.00965 -0.00965 -1.15822 D78 3.08091 -0.00014 0.00000 0.03259 0.03259 3.11350 D79 -1.13672 0.00001 0.00000 0.03323 0.03323 -1.10349 D80 1.00679 0.00002 0.00000 0.03410 0.03410 1.04089 D81 1.00990 0.00003 0.00000 0.03090 0.03090 1.04080 D82 3.07545 0.00018 0.00000 0.03154 0.03154 3.10699 D83 -1.06421 0.00018 0.00000 0.03241 0.03241 -1.03180 D84 -1.12603 -0.00011 0.00000 0.02999 0.02999 -1.09605 D85 0.93952 0.00003 0.00000 0.03063 0.03063 0.97014 D86 3.08303 0.00004 0.00000 0.03150 0.03150 3.11453 D87 -1.90646 0.00071 0.00000 -0.00199 -0.00131 -1.90777 D88 0.14723 0.00046 0.00000 -0.01181 -0.01194 0.13529 D89 2.22110 0.00031 0.00000 -0.02154 -0.02209 2.19901 D90 -1.60044 0.00078 0.00000 0.04671 0.04665 -1.55379 D91 0.17177 0.00017 0.00000 0.04152 0.04162 0.21339 D92 2.77186 0.00054 0.00000 0.03616 0.03612 2.80798 D93 0.82671 0.00048 0.00000 -0.05651 -0.05658 0.77013 D94 2.87410 0.00061 0.00000 -0.05639 -0.05645 2.81764 D95 -1.33468 0.00065 0.00000 -0.05166 -0.05173 -1.38641 D96 -0.98013 0.00008 0.00000 -0.07518 -0.07511 -1.05524 D97 1.06726 0.00021 0.00000 -0.07505 -0.07498 0.99227 D98 -3.14152 0.00025 0.00000 -0.07033 -0.07026 3.07140 D99 2.71891 -0.00030 0.00000 -0.06915 -0.06915 2.64977 D100 -1.51688 -0.00017 0.00000 -0.06902 -0.06902 -1.58590 D101 0.55753 -0.00013 0.00000 -0.06430 -0.06430 0.49323 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.272234 0.001800 NO RMS Displacement 0.043209 0.001200 NO Predicted change in Energy=-2.427375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.271763 -0.130285 -0.255528 2 6 0 2.397611 -1.143948 -0.185772 3 6 0 3.472792 -0.620585 0.784469 4 1 0 3.105759 -0.736073 1.809782 5 1 0 4.346292 -1.270053 0.684916 6 6 0 3.848902 0.842723 0.558214 7 1 0 4.598143 1.142255 1.295486 8 1 0 4.312302 0.981350 -0.422953 9 6 0 2.963244 -1.365840 -1.606838 10 1 0 3.672865 -2.195360 -1.573444 11 1 0 3.488542 -0.492042 -1.988193 12 1 0 2.162956 -1.626095 -2.301945 13 6 0 1.844368 -2.479639 0.329123 14 1 0 2.662400 -3.201583 0.351259 15 1 0 1.065057 -2.881571 -0.318770 16 1 0 1.468365 -2.398771 1.351421 17 6 0 1.469301 1.372164 -0.265336 18 6 0 2.609119 1.722308 0.709055 19 1 0 2.232249 1.630842 1.733204 20 1 0 2.855953 2.776073 0.555154 21 6 0 1.783603 1.828893 -1.708565 22 1 0 1.768748 2.920425 -1.737196 23 1 0 2.763138 1.499734 -2.051746 24 1 0 1.025625 1.458517 -2.401229 25 6 0 0.176146 2.057195 0.193929 26 1 0 0.349780 3.134884 0.206950 27 1 0 -0.651045 1.862929 -0.489911 28 1 0 -0.099612 1.742447 1.199823 29 8 0 0.211767 -0.547303 -0.877365 30 1 0 -0.607555 -0.871399 -0.173937 31 6 0 -1.377563 -1.084529 0.997307 32 1 0 -1.383990 -2.173330 0.928116 33 8 0 -0.551150 -0.554431 1.897929 34 1 0 0.077924 -1.204334 2.246984 35 6 0 -2.632939 -0.331911 0.726180 36 1 0 -2.988010 -0.511338 -0.289380 37 1 0 -3.404004 -0.707390 1.412994 38 1 0 -2.503669 0.735600 0.898583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516547 0.000000 3 C 2.483248 1.539899 0.000000 4 H 2.827725 2.156402 1.095133 0.000000 5 H 3.411193 2.138073 1.093033 1.757663 0.000000 6 C 2.872380 2.570335 1.527718 2.147389 2.174229 7 H 3.884560 3.501884 2.152942 2.453534 2.501091 8 H 3.241704 2.870399 2.174591 3.064375 2.509451 9 C 2.492739 1.545512 2.556051 3.477098 2.678458 10 H 3.430267 2.158095 2.842481 3.727914 2.531775 11 H 2.836742 2.205410 2.775685 3.825008 2.913168 12 H 2.686912 2.183053 3.500382 4.311301 3.716862 13 C 2.487802 1.534688 2.513003 2.612180 2.801662 14 H 3.425629 2.142983 2.739700 2.898723 2.584111 15 H 2.759765 2.193792 3.482295 3.646692 3.790894 16 H 2.786928 2.191128 2.738815 2.378176 3.162388 17 C 1.515411 2.683078 3.014484 3.380646 4.020120 18 C 2.480129 3.010128 2.498152 2.738957 3.460141 19 H 2.824740 3.377761 2.740067 2.524118 3.739422 20 H 3.407900 4.015671 3.459821 3.737868 4.313825 21 C 2.492322 3.396128 3.881819 4.550374 4.679700 22 H 3.427705 4.395624 4.669188 5.266747 5.483654 23 H 2.847378 3.256459 3.611576 4.475223 4.203262 24 H 2.681214 3.682855 4.523270 5.184187 5.291145 25 C 2.487460 3.914894 4.288020 4.358435 5.357402 26 H 3.424217 4.759857 4.918361 5.014857 5.966911 27 H 2.779393 4.292797 4.979751 5.114388 6.014081 28 H 2.739678 4.060452 4.303313 4.097500 5.395029 29 O 1.297758 2.369008 3.660785 3.953679 4.478548 30 H 2.021816 3.017523 4.198890 4.212143 5.043525 31 C 3.082062 3.956658 4.877139 4.569651 5.735374 32 H 3.553600 4.074418 5.100978 4.795924 5.806134 33 O 2.853119 3.658487 4.175676 3.662478 5.095925 34 H 2.973449 3.361977 3.742304 3.094866 4.545694 35 C 4.031265 5.176630 6.112829 5.854075 7.042122 36 H 4.276916 5.423638 6.550347 6.449109 7.437532 37 H 4.997980 6.033686 6.906004 6.521907 7.804727 38 H 4.041734 5.360137 6.129465 5.870416 7.140747 6 7 8 9 10 6 C 0.000000 7 H 1.093001 0.000000 8 H 1.093913 1.749465 0.000000 9 C 3.217078 4.169763 2.954800 0.000000 10 H 3.715495 4.497396 3.438604 1.092145 0.000000 11 H 2.897524 3.832061 2.302052 1.088528 1.762749 12 H 4.137389 5.151253 3.866403 1.091498 1.770481 13 C 3.886995 4.651371 4.316800 2.498075 2.654049 14 H 4.219837 4.848463 4.562731 2.700852 2.395413 15 H 4.731729 5.592826 5.047536 2.749486 2.974181 16 H 4.099198 4.726258 4.760421 3.471730 3.668246 17 C 2.573138 3.504093 2.874062 3.395315 4.392501 18 C 1.527575 2.153272 2.175154 3.876264 4.657196 19 H 2.148325 2.455152 3.065530 4.546464 5.258242 20 H 2.173431 2.500535 2.509717 4.673454 5.469316 21 C 3.221223 4.173419 2.960649 3.407084 4.447716 22 H 3.729986 4.512707 3.457877 4.451503 5.461111 23 H 2.902144 3.833927 2.306859 2.906802 3.835374 24 H 4.136230 5.150593 3.865684 3.516024 4.587366 25 C 3.885458 4.648074 4.318075 4.767373 5.782290 26 H 4.197766 4.817060 4.553687 5.511492 6.528721 27 H 4.731692 5.591152 5.041476 4.973486 6.028262 28 H 4.100235 4.736906 4.762106 5.188437 6.117917 29 O 4.149917 5.178434 4.399734 2.961885 3.896129 30 H 4.830555 5.771767 5.263049 3.879212 4.693984 31 C 5.587758 6.384085 6.217681 5.069844 5.774905 32 H 6.051162 6.849378 6.650199 5.096713 5.641814 33 O 4.807009 5.454988 5.603417 5.029190 5.708361 34 H 4.611145 5.181140 5.462210 4.816960 5.338670 35 C 6.589556 7.401745 7.161113 6.150549 6.965908 36 H 7.021059 7.924386 7.452551 6.154941 6.989421 37 H 7.465798 8.213973 8.109496 7.077767 7.823997 38 H 6.362585 7.124509 6.947252 6.370269 7.269870 11 12 13 14 15 11 H 0.000000 12 H 1.772482 0.000000 13 C 3.467536 2.784341 0.000000 14 H 3.673848 3.125876 1.091269 0.000000 15 H 3.790792 2.591252 1.090248 1.761491 0.000000 16 H 4.343933 3.798232 1.092250 1.752298 1.784738 17 C 3.243583 3.690324 3.915411 4.766847 4.273234 18 C 3.598872 4.525150 4.287837 4.937160 4.963492 19 H 4.464717 5.186026 4.360957 5.044515 5.092623 20 H 4.189196 5.293613 5.356949 5.984263 5.998332 21 C 2.893397 3.526038 4.766478 5.506436 4.963497 22 H 3.829571 4.598389 5.782394 6.529872 6.014172 23 H 2.120712 3.192745 4.727376 5.280810 5.008245 24 H 3.168792 3.289105 4.861506 5.654357 4.813996 25 C 4.715106 4.872722 4.835712 5.819017 5.044248 26 H 5.274947 5.678827 5.811333 6.746840 6.081590 27 H 4.992686 4.834807 5.075017 6.110299 5.048225 28 H 5.294453 5.359913 4.728973 5.726447 5.004410 29 O 3.460382 2.645819 2.802664 3.815799 2.547340 30 H 4.495936 3.574033 2.975135 4.049467 2.619045 31 C 5.739619 4.869665 3.574023 4.606581 3.305724 32 H 5.922259 4.828415 3.297713 4.214658 2.837986 33 O 5.605796 5.114077 3.450520 4.441453 3.597425 34 H 5.484195 5.021752 2.902571 3.776545 3.220350 35 C 6.698208 5.817651 4.981633 6.034583 4.611709 36 H 6.695675 5.641414 5.254392 6.290864 4.695341 37 H 7.689059 6.755430 5.644559 6.644511 5.262944 38 H 6.763665 6.131751 5.437598 6.518377 5.225102 16 17 18 19 20 16 H 0.000000 17 C 4.102908 0.000000 18 C 4.324031 1.539877 0.000000 19 H 4.119109 2.154800 1.095115 0.000000 20 H 5.416498 2.137046 1.093176 1.757373 0.000000 21 C 5.228387 1.546058 2.556897 3.476532 2.677967 22 H 6.158216 2.157117 2.850588 3.731157 2.541205 23 H 5.334447 2.209423 2.774038 3.824249 2.904064 24 H 5.399729 2.183197 3.500130 4.310356 3.718368 25 C 4.781762 1.533767 2.509354 2.603594 2.797969 26 H 5.760415 2.140926 2.711474 2.852241 2.555561 27 H 5.103380 2.187956 3.476487 3.648217 3.771608 28 H 4.430713 2.178368 2.752903 2.394686 3.196770 29 O 3.158237 2.374937 3.662671 3.954963 4.482037 30 H 2.994832 3.058637 4.225396 4.238264 5.082471 31 C 3.154668 3.966641 4.884163 4.576628 5.746512 32 H 2.892393 4.704904 5.582911 5.310092 6.527849 33 O 2.789033 3.531813 4.072377 3.542578 4.950116 34 H 2.040107 3.858241 4.163821 3.597681 5.140367 35 C 4.635033 4.551412 5.630211 5.341961 6.310052 36 H 5.110177 4.838986 6.108510 5.994238 6.758122 37 H 5.157959 5.557916 6.523542 6.110417 7.215085 38 H 5.080000 4.188605 5.210576 4.891520 5.745173 21 22 23 24 25 21 C 0.000000 22 H 1.092009 0.000000 23 H 1.088856 1.762418 0.000000 24 H 1.091555 1.769278 1.772792 0.000000 25 C 2.501104 2.647790 3.470785 2.795510 0.000000 26 H 2.725923 2.416437 3.687780 3.173258 1.091664 27 H 2.722827 2.920517 3.771987 2.574472 1.090698 28 H 3.465933 3.674844 4.339003 3.783431 1.089464 29 O 2.967805 3.897260 3.475489 2.647233 2.816443 30 H 3.919731 4.740097 4.528798 3.613394 3.053879 31 C 5.079640 5.780695 5.755045 4.877750 3.595812 32 H 5.744869 6.556675 6.290441 5.484624 4.568413 33 O 4.913054 5.538112 5.550138 5.002094 3.202057 34 H 5.268413 5.978814 5.744688 5.440110 3.855160 35 C 5.486611 6.001730 6.339515 5.135310 3.725867 36 H 5.500823 6.041516 6.342401 4.944644 4.104003 37 H 6.564154 7.059894 7.410092 6.233864 4.684712 38 H 5.135485 5.474882 6.085031 4.885415 3.069945 26 27 28 29 30 26 H 0.000000 27 H 1.762140 0.000000 28 H 1.768228 1.781515 0.000000 29 O 3.841000 2.589166 3.107189 0.000000 30 H 4.136649 2.752868 2.996233 1.127448 0.000000 31 C 4.627291 3.380407 3.109014 2.515746 1.417797 32 H 5.630557 4.340437 4.129983 2.906917 1.874139 33 O 4.157178 3.399321 2.442721 2.878255 2.096731 34 H 4.802547 4.174936 3.132345 3.195491 2.538028 35 C 4.602704 3.197515 3.308330 3.272629 2.281105 36 H 4.968111 3.337478 3.954759 3.253551 2.410299 37 H 5.505316 4.219759 4.118998 4.283126 3.219530 38 H 3.791713 2.575073 2.623733 3.489044 2.707027 31 32 33 34 35 31 C 0.000000 32 H 1.091016 0.000000 33 O 1.332322 2.062764 0.000000 34 H 1.922105 2.194439 0.969509 0.000000 35 C 1.488595 2.234161 2.399241 3.228428 0.000000 36 H 2.139545 2.611014 3.274824 4.038978 1.090702 37 H 2.102735 2.542547 2.897815 3.614736 1.098744 38 H 2.142600 3.117119 2.544642 3.499451 1.089043 36 37 38 36 H 0.000000 37 H 1.763396 0.000000 38 H 1.789050 1.776919 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8874118 0.5507286 0.4557783 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1082.7279847355 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01343 SCF Done: E(RB3LYP) = -638.734884223 A.U. after 12 cycles Convg = 0.3231D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000196327 -0.000531221 -0.000731683 2 6 0.000390406 0.000154583 -0.000067773 3 6 0.000098755 -0.000032047 -0.000048637 4 1 0.000400340 0.000013455 0.000047321 5 1 -0.000005911 0.000006424 0.000045744 6 6 -0.000033621 0.000018307 0.000009711 7 1 0.000013231 -0.000008605 -0.000019594 8 1 -0.000030165 -0.000018346 0.000016256 9 6 -0.000071562 -0.000033384 0.000016043 10 1 0.000059739 0.000064561 -0.000011825 11 1 -0.000096439 0.000114652 -0.000001111 12 1 0.000031308 -0.000039861 0.000022040 13 6 -0.000092425 0.000254662 -0.000384741 14 1 -0.000103502 0.000005346 0.000210262 15 1 0.000056234 -0.000024740 0.000001236 16 1 0.000087635 -0.000242216 0.000252463 17 6 -0.000080013 0.000275382 0.000264382 18 6 -0.000019730 0.000084423 0.000018072 19 1 -0.000054757 0.000020630 0.000019931 20 1 0.000012524 -0.000018731 0.000021980 21 6 0.000031801 -0.000113691 0.000061212 22 1 0.000087135 0.000015464 0.000003594 23 1 0.000082947 -0.000100234 -0.000106423 24 1 -0.000027551 0.000058672 0.000010384 25 6 -0.000107781 0.000109056 0.000050196 26 1 -0.000030781 -0.000012550 0.000014022 27 1 0.000081607 0.000108377 -0.000207375 28 1 0.000084625 0.000270304 -0.000109516 29 8 0.000732296 -0.000090655 0.000055529 30 1 -0.000388094 0.000531611 -0.000518719 31 6 0.000173072 0.000289498 0.000463639 32 1 0.000317050 0.000016038 -0.000390409 33 8 -0.000625735 -0.001292246 0.000414464 34 1 -0.000447128 0.000121329 0.000192845 35 6 -0.000472145 -0.000230133 0.000685411 36 1 -0.000076975 -0.000313498 0.000008692 37 1 0.000228685 0.000473465 0.000135660 38 1 -0.000008747 0.000095918 -0.000443283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292246 RMS 0.000260568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003295522 RMS 0.000377457 Search for a saddle point. Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03426 0.00055 0.00211 0.00241 0.00347 Eigenvalues --- 0.00406 0.00413 0.00467 0.00568 0.00737 Eigenvalues --- 0.00942 0.01012 0.01190 0.02233 0.02363 Eigenvalues --- 0.03459 0.03523 0.03830 0.03833 0.03934 Eigenvalues --- 0.04021 0.04239 0.04294 0.04324 0.04365 Eigenvalues --- 0.04393 0.04469 0.04523 0.04572 0.04609 Eigenvalues --- 0.04637 0.04733 0.04733 0.04792 0.05472 Eigenvalues --- 0.05798 0.05853 0.06445 0.06704 0.07078 Eigenvalues --- 0.07381 0.07890 0.08168 0.08625 0.09882 Eigenvalues --- 0.10387 0.10668 0.11491 0.11823 0.11896 Eigenvalues --- 0.12084 0.12209 0.12311 0.12564 0.13539 Eigenvalues --- 0.14180 0.14276 0.14503 0.14545 0.14712 Eigenvalues --- 0.15003 0.15141 0.15267 0.15489 0.15589 Eigenvalues --- 0.17271 0.18049 0.18171 0.18814 0.20076 Eigenvalues --- 0.20896 0.22479 0.23862 0.25962 0.26114 Eigenvalues --- 0.26278 0.26355 0.26810 0.27614 0.27913 Eigenvalues --- 0.29666 0.31484 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33583 0.33635 0.33660 0.33723 Eigenvalues --- 0.33842 0.33896 0.33919 0.33986 0.34022 Eigenvalues --- 0.34085 0.34164 0.34460 0.34668 0.34769 Eigenvalues --- 0.34947 0.36042 0.38221 0.38407 0.38897 Eigenvalues --- 0.43455 0.51872 0.535781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.60983 -0.57440 0.17344 -0.14553 -0.14291 D96 D100 R33 D97 D99 1 0.13117 -0.12773 -0.11909 0.11775 -0.11430 RFO step: Lambda0=1.420940983D-06 Lambda=-3.57147366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03106574 RMS(Int)= 0.00035327 Iteration 2 RMS(Cart)= 0.00127174 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86586 0.00041 0.00000 -0.00218 -0.00217 2.86368 R2 2.86371 0.00086 0.00000 -0.00192 -0.00192 2.86179 R3 2.45241 0.00025 0.00000 0.00158 0.00158 2.45399 R4 2.90999 0.00025 0.00000 0.00070 0.00070 2.91069 R5 2.92059 -0.00007 0.00000 0.00005 0.00005 2.92065 R6 2.90014 0.00006 0.00000 -0.00007 -0.00007 2.90007 R7 2.06950 -0.00009 0.00000 -0.00008 -0.00008 2.06942 R8 2.06553 -0.00001 0.00000 0.00002 0.00002 2.06555 R9 2.88697 -0.00021 0.00000 0.00012 0.00012 2.88708 R10 2.06547 -0.00001 0.00000 0.00003 0.00003 2.06550 R11 2.06720 -0.00002 0.00000 0.00001 0.00001 2.06721 R12 2.88670 0.00000 0.00000 0.00012 0.00012 2.88682 R13 2.06385 -0.00001 0.00000 0.00004 0.00004 2.06389 R14 2.05702 0.00004 0.00000 0.00006 0.00006 2.05708 R15 2.06263 -0.00002 0.00000 0.00000 0.00000 2.06263 R16 2.06220 -0.00008 0.00000 0.00013 0.00013 2.06233 R17 2.06027 -0.00003 0.00000 -0.00001 -0.00001 2.06026 R18 2.06405 0.00019 0.00000 -0.00035 -0.00035 2.06370 R19 2.90995 0.00007 0.00000 -0.00001 -0.00001 2.90994 R20 2.92163 0.00004 0.00000 0.00037 0.00037 2.92200 R21 2.89840 0.00010 0.00000 0.00034 0.00034 2.89874 R22 2.06947 0.00003 0.00000 0.00019 0.00019 2.06966 R23 2.06580 -0.00002 0.00000 -0.00004 -0.00004 2.06577 R24 2.06360 0.00001 0.00000 0.00017 0.00017 2.06377 R25 2.05764 0.00014 0.00000 0.00014 0.00014 2.05778 R26 2.06274 0.00000 0.00000 0.00008 0.00008 2.06282 R27 2.06295 -0.00001 0.00000 0.00000 0.00000 2.06294 R28 2.06112 0.00005 0.00000 0.00007 0.00007 2.06119 R29 2.05879 -0.00020 0.00000 0.00041 0.00041 2.05920 R30 2.13057 0.00140 0.00000 -0.00478 -0.00479 2.12578 R31 2.67925 0.00173 0.00000 0.02153 0.02153 2.70078 R32 2.06172 0.00000 0.00000 0.00005 0.00005 2.06178 R33 2.51772 -0.00071 0.00000 -0.00211 -0.00211 2.51562 R34 2.81304 0.00004 0.00000 -0.00081 -0.00082 2.81222 R35 1.83211 -0.00030 0.00000 -0.00059 -0.00059 1.83151 R36 2.06113 0.00006 0.00000 -0.00027 -0.00027 2.06086 R37 2.07633 -0.00024 0.00000 -0.00010 -0.00010 2.07622 R38 2.05799 0.00003 0.00000 0.00077 0.00077 2.05876 A1 2.17270 -0.00051 0.00000 0.00153 0.00152 2.17422 A2 1.99723 0.00046 0.00000 0.00183 0.00182 1.99904 A3 2.00640 -0.00012 0.00000 0.00097 0.00095 2.00735 A4 1.89669 0.00026 0.00000 0.00082 0.00082 1.89750 A5 1.90220 -0.00019 0.00000 -0.00062 -0.00061 1.90158 A6 1.90662 -0.00004 0.00000 -0.00054 -0.00054 1.90608 A7 1.95260 -0.00011 0.00000 -0.00037 -0.00037 1.95223 A8 1.91358 -0.00008 0.00000 -0.00006 -0.00006 1.91352 A9 1.89175 0.00015 0.00000 0.00075 0.00075 1.89250 A10 1.89658 0.00024 0.00000 0.00033 0.00033 1.89691 A11 1.87407 0.00006 0.00000 0.00010 0.00010 1.87417 A12 1.98681 -0.00015 0.00000 0.00055 0.00054 1.98736 A13 1.86549 -0.00011 0.00000 -0.00062 -0.00062 1.86487 A14 1.89883 -0.00002 0.00000 -0.00006 -0.00006 1.89876 A15 1.93789 -0.00001 0.00000 -0.00035 -0.00035 1.93754 A16 1.90853 -0.00011 0.00000 -0.00010 -0.00010 1.90844 A17 1.93747 -0.00012 0.00000 -0.00006 -0.00006 1.93741 A18 1.91463 0.00036 0.00000 0.00053 0.00053 1.91516 A19 1.85449 0.00006 0.00000 -0.00016 -0.00016 1.85433 A20 1.90916 0.00000 0.00000 0.00043 0.00043 1.90959 A21 1.93843 -0.00020 0.00000 -0.00066 -0.00066 1.93777 A22 1.89519 0.00007 0.00000 0.00061 0.00061 1.89580 A23 1.96437 -0.00011 0.00000 -0.00038 -0.00038 1.96400 A24 1.92992 0.00001 0.00000 -0.00035 -0.00035 1.92957 A25 1.88269 0.00003 0.00000 0.00035 0.00035 1.88304 A26 1.89101 -0.00001 0.00000 0.00027 0.00027 1.89128 A27 1.89876 0.00002 0.00000 -0.00046 -0.00046 1.89830 A28 1.88847 0.00012 0.00000 0.00031 0.00031 1.88878 A29 1.95969 -0.00001 0.00000 -0.00054 -0.00054 1.95914 A30 1.95377 0.00026 0.00000 -0.00068 -0.00068 1.95308 A31 1.87967 -0.00004 0.00000 0.00020 0.00020 1.87988 A32 1.86298 -0.00029 0.00000 0.00093 0.00093 1.86391 A33 1.91498 -0.00006 0.00000 -0.00010 -0.00010 1.91488 A34 1.89424 0.00013 0.00000 -0.00067 -0.00067 1.89357 A35 1.90226 -0.00026 0.00000 0.00054 0.00054 1.90280 A36 1.90813 0.00033 0.00000 0.00031 0.00031 1.90844 A37 1.95308 -0.00004 0.00000 -0.00049 -0.00049 1.95258 A38 1.91033 -0.00004 0.00000 0.00072 0.00072 1.91105 A39 1.89545 -0.00010 0.00000 -0.00039 -0.00039 1.89505 A40 1.99033 -0.00009 0.00000 -0.00134 -0.00134 1.98899 A41 1.90028 0.00022 0.00000 0.00085 0.00085 1.90113 A42 1.93680 -0.00015 0.00000 -0.00012 -0.00012 1.93668 A43 1.89446 0.00000 0.00000 0.00008 0.00008 1.89454 A44 1.87259 0.00005 0.00000 0.00049 0.00050 1.87309 A45 1.86489 -0.00002 0.00000 0.00012 0.00012 1.86501 A46 1.89336 0.00003 0.00000 0.00061 0.00061 1.89396 A47 1.96903 0.00005 0.00000 0.00016 0.00016 1.96919 A48 1.92939 -0.00001 0.00000 -0.00048 -0.00048 1.92891 A49 1.88193 -0.00003 0.00000 0.00001 0.00001 1.88194 A50 1.88923 -0.00001 0.00000 -0.00001 -0.00001 1.88922 A51 1.89876 -0.00003 0.00000 -0.00027 -0.00027 1.89848 A52 1.88639 -0.00002 0.00000 0.00009 0.00009 1.88648 A53 1.95211 -0.00017 0.00000 -0.00080 -0.00080 1.95131 A54 1.93996 0.00020 0.00000 0.00105 0.00105 1.94102 A55 1.87962 -0.00002 0.00000 -0.00040 -0.00040 1.87922 A56 1.89067 -0.00012 0.00000 -0.00065 -0.00065 1.89002 A57 1.91289 0.00012 0.00000 0.00065 0.00065 1.91354 A58 1.96815 0.00330 0.00000 0.00727 0.00727 1.97543 A59 1.67180 -0.00039 0.00000 -0.00727 -0.00727 1.66453 A60 1.73325 0.00089 0.00000 0.01430 0.01432 1.74757 A61 1.80447 0.00006 0.00000 -0.00781 -0.00782 1.79664 A62 2.03040 -0.00031 0.00000 -0.00005 0.00009 2.03049 A63 2.08064 0.00034 0.00000 0.00284 0.00268 2.08332 A64 2.03204 -0.00034 0.00000 -0.00210 -0.00207 2.02996 A65 1.95966 0.00005 0.00000 0.00396 0.00396 1.96362 A66 1.94009 -0.00024 0.00000 -0.00175 -0.00175 1.93834 A67 1.88094 0.00017 0.00000 -0.00056 -0.00056 1.88038 A68 1.94621 0.00019 0.00000 0.00186 0.00186 1.94807 A69 1.87271 0.00007 0.00000 0.00328 0.00328 1.87600 A70 1.92548 -0.00004 0.00000 0.00014 0.00014 1.92563 A71 1.89581 -0.00015 0.00000 -0.00298 -0.00298 1.89283 A72 3.22606 0.00106 0.00000 0.00657 0.00656 3.23262 A73 3.63599 -0.00171 0.00000 -0.08486 -0.08489 3.55110 D1 0.68410 0.00004 0.00000 -0.00294 -0.00294 0.68115 D2 -1.44791 0.00012 0.00000 -0.00261 -0.00262 -1.45052 D3 2.77127 0.00008 0.00000 -0.00285 -0.00285 2.76841 D4 -2.96418 -0.00031 0.00000 0.00688 0.00688 -2.95730 D5 1.18700 -0.00023 0.00000 0.00721 0.00721 1.19421 D6 -0.87702 -0.00027 0.00000 0.00697 0.00697 -0.87004 D7 -0.68224 -0.00006 0.00000 -0.00139 -0.00139 -0.68363 D8 1.44888 -0.00019 0.00000 -0.00208 -0.00208 1.44680 D9 -2.76491 -0.00027 0.00000 -0.00205 -0.00205 -2.76696 D10 2.96839 0.00015 0.00000 -0.01148 -0.01148 2.95691 D11 -1.18368 0.00002 0.00000 -0.01217 -0.01217 -1.19584 D12 0.88572 -0.00007 0.00000 -0.01214 -0.01214 0.87358 D13 1.76084 -0.00043 0.00000 0.01173 0.01173 1.77257 D14 -1.83769 -0.00088 0.00000 0.02072 0.02072 -1.81697 D15 1.30274 0.00004 0.00000 0.00603 0.00603 1.30877 D16 -2.96854 0.00006 0.00000 0.00552 0.00552 -2.96301 D17 -0.81611 0.00000 0.00000 0.00551 0.00551 -0.81060 D18 -2.87937 -0.00009 0.00000 0.00558 0.00557 -2.87379 D19 -0.86746 -0.00007 0.00000 0.00507 0.00507 -0.86239 D20 1.28497 -0.00013 0.00000 0.00505 0.00505 1.29002 D21 -0.78008 -0.00002 0.00000 0.00624 0.00624 -0.77384 D22 1.23183 0.00000 0.00000 0.00573 0.00573 1.23756 D23 -2.89893 -0.00006 0.00000 0.00571 0.00571 -2.89322 D24 -3.00346 0.00001 0.00000 -0.00820 -0.00820 -3.01166 D25 1.19663 -0.00001 0.00000 -0.00881 -0.00880 1.18782 D26 -0.93093 0.00004 0.00000 -0.00769 -0.00769 -0.93862 D27 1.18186 -0.00013 0.00000 -0.00857 -0.00857 1.17328 D28 -0.90124 -0.00014 0.00000 -0.00918 -0.00918 -0.91042 D29 -3.02879 -0.00009 0.00000 -0.00807 -0.00807 -3.03686 D30 -0.93013 -0.00006 0.00000 -0.00876 -0.00876 -0.93889 D31 -3.01322 -0.00008 0.00000 -0.00937 -0.00937 -3.02260 D32 1.14241 -0.00003 0.00000 -0.00826 -0.00826 1.13415 D33 3.11967 -0.00009 0.00000 0.00738 0.00738 3.12705 D34 1.04759 -0.00011 0.00000 0.00725 0.00725 1.05484 D35 -1.11544 -0.00022 0.00000 0.00832 0.00832 -1.10712 D36 -1.08681 0.00016 0.00000 0.00801 0.00801 -1.07879 D37 3.12430 0.00014 0.00000 0.00788 0.00788 3.13218 D38 0.96127 0.00003 0.00000 0.00895 0.00895 0.97022 D39 1.04913 0.00008 0.00000 0.00799 0.00799 1.05713 D40 -1.02295 0.00006 0.00000 0.00786 0.00786 -1.01509 D41 3.09721 -0.00005 0.00000 0.00893 0.00893 3.10614 D42 3.12152 0.00008 0.00000 -0.00219 -0.00219 3.11932 D43 -1.12113 0.00001 0.00000 -0.00248 -0.00248 -1.12361 D44 1.02778 -0.00007 0.00000 -0.00299 -0.00299 1.02479 D45 1.00392 -0.00010 0.00000 -0.00294 -0.00294 1.00098 D46 3.04446 -0.00017 0.00000 -0.00323 -0.00323 3.04123 D47 -1.08982 -0.00025 0.00000 -0.00373 -0.00373 -1.09356 D48 -1.04439 0.00005 0.00000 -0.00194 -0.00194 -1.04633 D49 0.99615 -0.00002 0.00000 -0.00223 -0.00223 0.99393 D50 -3.13813 -0.00010 0.00000 -0.00273 -0.00273 -3.14086 D51 -1.02868 -0.00004 0.00000 -0.00172 -0.00172 -1.03040 D52 1.08962 0.00006 0.00000 -0.00190 -0.00190 1.08771 D53 3.13745 0.00008 0.00000 -0.00131 -0.00131 3.13614 D54 -3.12204 -0.00012 0.00000 -0.00219 -0.00219 -3.12424 D55 -1.00374 -0.00003 0.00000 -0.00237 -0.00238 -1.00612 D56 1.04409 -0.00001 0.00000 -0.00178 -0.00178 1.04230 D57 1.11965 -0.00008 0.00000 -0.00188 -0.00188 1.11778 D58 -3.04523 0.00002 0.00000 -0.00206 -0.00206 -3.04729 D59 -0.99740 0.00004 0.00000 -0.00147 -0.00147 -0.99887 D60 0.81500 0.00003 0.00000 0.00312 0.00312 0.81812 D61 -1.30652 -0.00019 0.00000 0.00287 0.00287 -1.30365 D62 2.96728 -0.00019 0.00000 0.00243 0.00243 2.96972 D63 -1.28484 0.00030 0.00000 0.00319 0.00320 -1.28164 D64 2.87683 0.00008 0.00000 0.00294 0.00294 2.87977 D65 0.86745 0.00008 0.00000 0.00251 0.00251 0.86996 D66 2.89629 0.00048 0.00000 0.00352 0.00352 2.89981 D67 0.77477 0.00026 0.00000 0.00327 0.00327 0.77804 D68 -1.23461 0.00026 0.00000 0.00284 0.00284 -1.23177 D69 2.98805 0.00012 0.00000 0.00814 0.00814 2.99619 D70 -1.21132 0.00014 0.00000 0.00866 0.00866 -1.20266 D71 0.91911 0.00012 0.00000 0.00806 0.00806 0.92718 D72 -1.19998 0.00009 0.00000 0.00735 0.00735 -1.19263 D73 0.88383 0.00010 0.00000 0.00787 0.00787 0.89170 D74 3.01426 0.00008 0.00000 0.00728 0.00728 3.02154 D75 0.91072 -0.00006 0.00000 0.00768 0.00768 0.91840 D76 2.99454 -0.00005 0.00000 0.00820 0.00820 3.00273 D77 -1.15822 -0.00007 0.00000 0.00760 0.00760 -1.15061 D78 3.11350 0.00020 0.00000 -0.01056 -0.01056 3.10294 D79 -1.10349 0.00006 0.00000 -0.01147 -0.01147 -1.11496 D80 1.04089 0.00024 0.00000 -0.01043 -0.01043 1.03046 D81 1.04080 -0.00013 0.00000 -0.01036 -0.01036 1.03044 D82 3.10699 -0.00026 0.00000 -0.01127 -0.01127 3.09572 D83 -1.03180 -0.00008 0.00000 -0.01024 -0.01024 -1.04204 D84 -1.09605 0.00001 0.00000 -0.00996 -0.00996 -1.10600 D85 0.97014 -0.00012 0.00000 -0.01086 -0.01086 0.95928 D86 3.11453 0.00006 0.00000 -0.00983 -0.00983 3.10470 D87 -1.90777 -0.00039 0.00000 0.00100 0.00133 -1.90644 D88 0.13529 -0.00057 0.00000 0.00577 0.00565 0.14094 D89 2.19901 -0.00039 0.00000 0.01380 0.01358 2.21259 D90 -1.55379 -0.00005 0.00000 -0.01245 -0.01247 -1.56626 D91 0.21339 -0.00010 0.00000 -0.01312 -0.01308 0.20031 D92 2.80798 -0.00053 0.00000 -0.01096 -0.01098 2.79700 D93 0.77013 -0.00020 0.00000 0.04834 0.04832 0.81845 D94 2.81764 -0.00015 0.00000 0.05100 0.05097 2.86861 D95 -1.38641 -0.00011 0.00000 0.04808 0.04806 -1.33835 D96 -1.05524 0.00009 0.00000 0.06103 0.06106 -0.99418 D97 0.99227 0.00014 0.00000 0.06368 0.06372 1.05599 D98 3.07140 0.00018 0.00000 0.06077 0.06080 3.13221 D99 2.64977 0.00076 0.00000 0.05982 0.05981 2.70958 D100 -1.58590 0.00081 0.00000 0.06247 0.06247 -1.52344 D101 0.49323 0.00085 0.00000 0.05956 0.05955 0.55278 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.184562 0.001800 NO RMS Displacement 0.030269 0.001200 NO Predicted change in Energy=-1.855499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.285201 -0.127733 -0.249545 2 6 0 2.410259 -1.141148 -0.189045 3 6 0 3.496476 -0.617231 0.769117 4 1 0 3.142983 -0.735989 1.798758 5 1 0 4.370184 -1.264465 0.657466 6 6 0 3.867069 0.847393 0.541867 7 1 0 4.623093 1.147093 1.272136 8 1 0 4.320457 0.988800 -0.443579 9 6 0 2.961018 -1.365496 -1.615589 10 1 0 3.676956 -2.189789 -1.587379 11 1 0 3.475082 -0.489328 -2.006783 12 1 0 2.154295 -1.634000 -2.300041 13 6 0 1.860724 -2.475053 0.334274 14 1 0 2.679684 -3.196022 0.357174 15 1 0 1.079681 -2.880692 -0.309201 16 1 0 1.487579 -2.388795 1.356981 17 6 0 1.480940 1.373916 -0.261050 18 6 0 2.627112 1.724515 0.705686 19 1 0 2.258102 1.629793 1.732505 20 1 0 2.870989 2.779050 0.552488 21 6 0 1.785988 1.831345 -1.706254 22 1 0 1.778069 2.923078 -1.733446 23 1 0 2.760261 1.496145 -2.058680 24 1 0 1.019560 1.466830 -2.392769 25 6 0 0.189962 2.058231 0.205948 26 1 0 0.366136 3.135362 0.227863 27 1 0 -0.637965 1.872023 -0.479301 28 1 0 -0.086012 1.736352 1.209762 29 8 0 0.214076 -0.546465 -0.852625 30 1 0 -0.602512 -0.853719 -0.142546 31 6 0 -1.413189 -1.091135 1.010289 32 1 0 -1.403776 -2.178363 0.919601 33 8 0 -0.633902 -0.570558 1.955713 34 1 0 -0.019741 -1.220393 2.329691 35 6 0 -2.661870 -0.343676 0.699279 36 1 0 -3.002400 -0.554432 -0.315089 37 1 0 -3.442180 -0.693852 1.388926 38 1 0 -2.533212 0.728936 0.840169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515396 0.000000 3 C 2.483348 1.540270 0.000000 4 H 2.831408 2.156942 1.095089 0.000000 5 H 3.410564 2.138479 1.093043 1.757230 0.000000 6 C 2.871105 2.571153 1.527779 2.147365 2.174036 7 H 3.883583 3.502532 2.152936 2.452357 2.501478 8 H 3.239918 2.872337 2.174606 3.064215 2.508381 9 C 2.491284 1.545541 2.556060 3.476659 2.676329 10 H 3.429631 2.158589 2.838766 3.723518 2.525098 11 H 2.830939 2.205197 2.778928 3.827960 2.915522 12 H 2.688624 2.182825 3.500715 4.310926 3.713969 13 C 2.486359 1.534651 2.513220 2.610219 2.804883 14 H 3.424484 2.143234 2.736241 2.888698 2.584353 15 H 2.761265 2.193374 3.482373 3.646978 3.791311 16 H 2.781058 2.190469 2.742205 2.380608 3.172199 17 C 1.514396 2.682232 3.014680 3.384804 4.019012 18 C 2.478712 3.009916 2.498718 2.741352 3.460438 19 H 2.822048 3.375444 2.740585 2.526723 3.740766 20 H 3.406959 4.016229 3.460186 3.739341 4.313771 21 C 2.492143 3.395196 3.879273 4.551675 4.674321 22 H 3.428167 4.393492 4.663640 5.265760 5.474581 23 H 2.843546 3.251669 3.606219 4.473112 4.194076 24 H 2.684512 3.686732 4.525036 5.189435 5.290613 25 C 2.487058 3.914302 4.290489 4.366353 5.358958 26 H 3.423505 4.758234 4.916700 5.016567 5.964514 27 H 2.783951 4.295942 4.984831 5.127070 6.017587 28 H 2.735803 4.058083 4.309031 4.109233 5.400705 29 O 1.298596 2.370065 3.661859 3.955281 4.479859 30 H 2.025331 3.026808 4.205801 4.220338 5.053359 31 C 3.129957 4.007450 4.938376 4.637511 5.796717 32 H 3.578070 4.105091 5.145119 4.850399 5.851713 33 O 2.956723 3.767290 4.297698 3.783763 5.216112 34 H 3.090184 3.500744 3.893967 3.243356 4.697842 35 C 4.065251 5.210717 6.164815 5.921071 7.092206 36 H 4.309280 5.445824 6.588994 6.501311 7.470275 37 H 5.035197 6.077920 6.966705 6.598038 7.867253 38 H 4.062221 5.384645 6.178540 5.940041 7.187761 6 7 8 9 10 6 C 0.000000 7 H 1.093016 0.000000 8 H 1.093919 1.749378 0.000000 9 C 3.220625 4.173075 2.960471 0.000000 10 H 3.714069 4.495196 3.438866 1.092164 0.000000 11 H 2.904495 3.840197 2.311520 1.088561 1.763015 12 H 4.143350 5.156538 3.875279 1.091499 1.770673 13 C 3.886794 4.650829 4.318983 2.498746 2.659479 14 H 4.218200 4.845271 4.565750 2.705877 2.405898 15 H 4.732068 5.592803 5.049124 2.746252 2.976058 16 H 4.098695 4.726642 4.761864 3.471936 3.674538 17 C 2.572064 3.503603 2.871321 3.395553 4.391085 18 C 1.527637 2.153654 2.174743 3.879173 4.656404 19 H 2.149080 2.457259 3.065864 4.547041 5.255853 20 H 2.173381 2.500209 2.509602 4.678239 5.469733 21 C 3.217624 4.169913 2.954278 3.407155 4.445156 22 H 3.721483 4.503532 3.445130 4.450295 5.456053 23 H 2.899784 3.832273 2.302208 2.902692 3.827345 24 H 4.135710 5.149680 3.863130 3.520701 4.591434 25 C 3.885883 4.649686 4.315849 4.766409 5.781074 26 H 4.194035 4.813045 4.549199 5.512662 6.527930 27 H 4.731594 5.592118 5.036596 4.972460 6.028656 28 H 4.106481 4.746239 4.765431 5.185409 6.115432 29 O 4.151121 5.179013 4.403035 2.966246 3.902809 30 H 4.831083 5.771613 5.265085 3.889797 4.710252 31 C 5.644328 6.443208 6.270131 5.109226 5.819321 32 H 6.089310 6.892466 6.682516 5.112668 5.665591 33 O 4.926285 5.572576 5.721352 5.129286 5.810241 34 H 4.751773 5.317831 5.604362 4.946839 5.472544 35 C 6.638559 7.457965 7.199618 6.166004 6.986963 36 H 7.063222 7.972617 7.484805 6.157230 6.993348 37 H 7.517850 8.273533 8.151559 7.104869 7.859918 38 H 6.408324 7.181515 6.977701 6.372124 7.278608 11 12 13 14 15 11 H 0.000000 12 H 1.772217 0.000000 13 C 3.468402 2.780858 0.000000 14 H 3.680645 3.126777 1.091337 0.000000 15 H 3.786602 2.583115 1.090243 1.761674 0.000000 16 H 4.344313 3.793157 1.092065 1.752811 1.784518 17 C 3.239732 3.695734 3.913209 4.764821 4.273759 18 C 3.602450 4.531841 4.285052 4.933144 4.963111 19 H 4.466989 5.188887 4.354621 5.035649 5.089373 20 H 4.194889 5.303356 5.354797 5.981324 5.998664 21 C 2.885980 3.535089 4.765963 5.507345 4.965272 22 H 3.820874 4.607552 5.781186 6.528934 6.016641 23 H 2.110868 3.197383 4.722903 5.278189 5.004172 24 H 3.163088 3.303236 4.866494 5.662189 4.821392 25 C 4.709379 4.875567 4.833071 5.816249 5.044793 26 H 5.272340 5.686354 5.807053 6.742080 6.081981 27 H 4.982603 4.837769 5.079608 6.114865 5.056436 28 H 5.289727 5.356955 4.721461 5.718767 4.998319 29 O 3.459698 2.653714 2.799934 3.816149 2.548176 30 H 4.498326 3.586588 2.987242 4.063116 2.639351 31 C 5.775820 4.896931 3.618111 4.648517 3.340355 32 H 5.934630 4.829317 3.329804 4.245774 2.858458 33 O 5.708916 5.197730 3.532608 4.519761 3.661000 34 H 5.617229 5.131464 3.015296 3.883405 3.305915 35 C 6.708664 5.818617 5.012968 6.065073 4.631705 36 H 6.695061 5.630010 5.268817 6.302064 4.698395 37 H 7.708514 6.768522 5.692605 6.693473 5.302182 38 H 6.759357 6.116953 5.461515 6.543154 5.234832 16 17 18 19 20 16 H 0.000000 17 C 4.095859 0.000000 18 C 4.317642 1.539873 0.000000 19 H 4.108987 2.154928 1.095215 0.000000 20 H 5.409958 2.137401 1.093156 1.757516 0.000000 21 C 5.223221 1.546256 2.556630 3.476863 2.679046 22 H 6.152326 2.157808 2.847243 3.730393 2.537855 23 H 5.327215 2.209768 2.776977 3.826632 2.911409 24 H 5.398658 2.183055 3.500150 4.310270 3.718097 25 C 4.773334 1.533949 2.510140 2.605981 2.797780 26 H 5.748812 2.141148 2.707547 2.847845 2.550809 27 H 5.103375 2.187579 3.476590 3.652118 3.768294 28 H 4.417545 2.179447 2.759578 2.404056 3.203605 29 O 3.146164 2.375451 3.661752 3.949309 4.482474 30 H 2.995584 3.052405 4.218680 4.226909 5.073982 31 C 3.196650 4.008586 4.934034 4.626383 5.791553 32 H 2.931811 4.725909 5.614826 5.345299 6.556244 33 O 2.857472 3.628715 4.179011 3.640749 5.047096 34 H 2.140874 3.961619 4.279685 3.697129 5.245027 35 C 4.672581 4.586418 5.678977 5.400765 6.354958 36 H 5.130362 4.880757 6.158489 6.052798 6.808927 37 H 5.213096 5.588846 6.568989 6.165273 7.253743 38 H 5.114108 4.212138 5.257205 4.956259 5.787151 21 22 23 24 25 21 C 0.000000 22 H 1.092100 0.000000 23 H 1.088931 1.762559 0.000000 24 H 1.091598 1.769379 1.772714 0.000000 25 C 2.501058 2.651658 3.471443 2.791293 0.000000 26 H 2.730796 2.425974 3.694204 3.174693 1.091663 27 H 2.717097 2.918015 3.766120 2.563772 1.090735 28 H 3.466490 3.680433 4.340700 3.777984 1.089683 29 O 2.975494 3.906359 3.479925 2.659737 2.811689 30 H 3.919143 4.739443 4.527877 3.616568 3.037913 31 C 5.114218 5.816022 5.790533 4.903290 3.624301 32 H 5.757384 6.571719 6.301696 5.489243 4.582361 33 O 5.003499 5.624321 5.648624 5.078797 3.263580 34 H 5.372393 6.075323 5.862234 5.531992 3.911985 35 C 5.504611 6.025187 6.355374 5.137277 3.761047 36 H 5.527742 6.079284 6.360286 4.957663 4.157964 37 H 6.579552 7.076891 7.426463 6.235134 4.708063 38 H 5.133718 5.479498 6.083814 4.859894 3.095955 26 27 28 29 30 26 H 0.000000 27 H 1.761909 0.000000 28 H 1.767990 1.782132 0.000000 29 O 3.840107 2.591221 3.091075 0.000000 30 H 4.121680 2.746695 2.967150 1.124915 0.000000 31 C 4.652038 3.405901 3.129836 2.532806 1.429193 32 H 5.643294 4.353048 4.140736 2.901952 1.877462 33 O 4.209439 3.448987 2.485651 2.933668 2.117511 34 H 4.851719 4.223230 3.162432 3.261286 2.566325 35 C 4.636243 3.224060 3.349948 3.274232 2.282492 36 H 5.025576 3.391933 4.009761 3.261093 2.424625 37 H 5.523968 4.235282 4.147512 4.291210 3.230275 38 H 3.817332 2.576745 2.672129 3.469840 2.682933 31 32 33 34 35 31 C 0.000000 32 H 1.091045 0.000000 33 O 1.331207 2.061861 0.000000 34 H 1.923336 2.195817 0.969195 0.000000 35 C 1.488163 2.235491 2.396405 3.226100 0.000000 36 H 2.137819 2.591759 3.281247 4.041611 1.090560 37 H 2.101905 2.564981 2.867555 3.588226 1.098691 38 H 2.143841 3.119988 2.557441 3.512278 1.089449 36 37 38 36 H 0.000000 37 H 1.765365 0.000000 38 H 1.789356 1.775299 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8866762 0.5403159 0.4489600 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1078.8774307338 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01344 SCF Done: E(RB3LYP) = -638.735049856 A.U. after 12 cycles Convg = 0.1530D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000060979 -0.000142898 -0.000264506 2 6 0.000080264 0.000046598 0.000042498 3 6 -0.000004162 -0.000028644 0.000031581 4 1 -0.000092078 -0.000013353 0.000012392 5 1 0.000008881 0.000008851 -0.000010252 6 6 -0.000003602 0.000001572 0.000020297 7 1 0.000007509 0.000003570 -0.000003638 8 1 -0.000021044 -0.000003122 -0.000001920 9 6 -0.000003060 -0.000024609 0.000007357 10 1 0.000030734 0.000026092 0.000002157 11 1 -0.000030798 0.000016940 0.000002129 12 1 0.000015255 -0.000023659 0.000000297 13 6 -0.000057259 0.000072382 -0.000031329 14 1 -0.000022078 -0.000000278 0.000047823 15 1 0.000035885 -0.000020268 -0.000041453 16 1 -0.000115301 0.000131356 0.000038511 17 6 0.000017443 0.000061288 0.000148027 18 6 0.000005340 0.000054770 0.000004833 19 1 -0.000028854 0.000001525 0.000005878 20 1 0.000006655 -0.000001394 0.000008990 21 6 -0.000015499 -0.000024107 0.000025250 22 1 0.000037668 0.000006581 0.000013726 23 1 0.000006286 -0.000014224 -0.000028474 24 1 -0.000009408 0.000028743 0.000001942 25 6 -0.000063103 -0.000065096 -0.000032472 26 1 -0.000012314 -0.000016416 0.000057317 27 1 0.000021927 0.000061166 -0.000069266 28 1 0.000005684 0.000011999 0.000044756 29 8 -0.000101077 -0.000102020 0.000197258 30 1 0.000007061 0.000358764 -0.000101021 31 6 0.000105652 -0.000122173 0.000109960 32 1 0.000048167 0.000129911 -0.000269682 33 8 -0.000089724 -0.000198070 0.000051621 34 1 0.000178428 -0.000161192 -0.000098828 35 6 -0.000068364 -0.000048336 0.000066464 36 1 -0.000134623 -0.000220216 0.000110658 37 1 0.000095044 0.000209872 0.000170326 38 1 0.000097485 -0.000001902 -0.000269206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358764 RMS 0.000090235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001656822 RMS 0.000194996 Search for a saddle point. Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- -0.03431 -0.00181 -0.00011 0.00217 0.00282 Eigenvalues --- 0.00362 0.00418 0.00565 0.00637 0.00722 Eigenvalues --- 0.00913 0.00950 0.01402 0.02235 0.02363 Eigenvalues --- 0.03315 0.03548 0.03830 0.03833 0.03934 Eigenvalues --- 0.04022 0.04239 0.04293 0.04326 0.04364 Eigenvalues --- 0.04391 0.04470 0.04527 0.04573 0.04612 Eigenvalues --- 0.04637 0.04733 0.04737 0.04793 0.05493 Eigenvalues --- 0.05798 0.05860 0.06446 0.06706 0.07078 Eigenvalues --- 0.07381 0.07885 0.08170 0.08628 0.09961 Eigenvalues --- 0.10397 0.10676 0.11528 0.11823 0.11897 Eigenvalues --- 0.12107 0.12226 0.12311 0.12563 0.13584 Eigenvalues --- 0.14190 0.14310 0.14511 0.14558 0.14737 Eigenvalues --- 0.15023 0.15149 0.15278 0.15490 0.15610 Eigenvalues --- 0.17271 0.18056 0.18179 0.18820 0.20198 Eigenvalues --- 0.20898 0.22478 0.23864 0.25958 0.26118 Eigenvalues --- 0.26278 0.26357 0.26811 0.27614 0.27928 Eigenvalues --- 0.29669 0.31485 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33584 0.33635 0.33660 0.33727 Eigenvalues --- 0.33842 0.33896 0.33919 0.33987 0.34022 Eigenvalues --- 0.34088 0.34163 0.34463 0.34668 0.34768 Eigenvalues --- 0.34947 0.36089 0.38221 0.38407 0.38897 Eigenvalues --- 0.43456 0.51872 0.535661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D91 D101 1 0.60956 -0.57487 0.17358 -0.14431 -0.14226 D96 D100 D97 R33 D99 1 0.13516 -0.12428 0.12190 -0.11899 -0.11102 RFO step: Lambda0=1.483934867D-07 Lambda=-2.16468219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.06581734 RMS(Int)= 0.00163781 Iteration 2 RMS(Cart)= 0.00446540 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00022 0.00000 0.00205 0.00203 2.86572 R2 2.86179 0.00008 0.00000 0.00365 0.00364 2.86544 R3 2.45399 -0.00007 0.00000 -0.00059 -0.00059 2.45340 R4 2.91069 -0.00002 0.00000 -0.00050 -0.00051 2.91018 R5 2.92065 -0.00002 0.00000 0.00030 0.00030 2.92095 R6 2.90007 -0.00009 0.00000 -0.00159 -0.00159 2.89848 R7 2.06942 0.00004 0.00000 0.00016 0.00016 2.06958 R8 2.06555 0.00000 0.00000 -0.00001 -0.00001 2.06554 R9 2.88708 -0.00001 0.00000 0.00038 0.00039 2.88747 R10 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06545 R11 2.06721 0.00000 0.00000 -0.00012 -0.00012 2.06709 R12 2.88682 -0.00001 0.00000 -0.00015 -0.00014 2.88668 R13 2.06389 0.00001 0.00000 -0.00015 -0.00015 2.06374 R14 2.05708 -0.00001 0.00000 -0.00072 -0.00072 2.05636 R15 2.06263 -0.00001 0.00000 0.00008 0.00008 2.06272 R16 2.06233 -0.00002 0.00000 -0.00023 -0.00023 2.06210 R17 2.06026 0.00000 0.00000 -0.00023 -0.00023 2.06003 R18 2.06370 0.00009 0.00000 -0.00118 -0.00118 2.06252 R19 2.90994 -0.00003 0.00000 -0.00042 -0.00041 2.90952 R20 2.92200 0.00001 0.00000 0.00052 0.00052 2.92252 R21 2.89874 0.00003 0.00000 -0.00129 -0.00129 2.89745 R22 2.06966 0.00001 0.00000 0.00006 0.00006 2.06972 R23 2.06577 0.00000 0.00000 0.00010 0.00010 2.06586 R24 2.06377 0.00000 0.00000 -0.00017 -0.00017 2.06360 R25 2.05778 0.00002 0.00000 -0.00027 -0.00027 2.05751 R26 2.06282 0.00000 0.00000 0.00017 0.00017 2.06299 R27 2.06294 -0.00002 0.00000 -0.00008 -0.00008 2.06286 R28 2.06119 0.00002 0.00000 -0.00019 -0.00019 2.06100 R29 2.05920 0.00003 0.00000 -0.00030 -0.00030 2.05890 R30 2.12578 -0.00030 0.00000 0.00224 0.00224 2.12802 R31 2.70078 -0.00017 0.00000 0.00245 0.00245 2.70323 R32 2.06178 -0.00011 0.00000 -0.00003 -0.00003 2.06175 R33 2.51562 -0.00011 0.00000 0.00031 0.00031 2.51593 R34 2.81222 -0.00001 0.00000 0.00120 0.00120 2.81342 R35 1.83151 0.00018 0.00000 -0.00018 -0.00018 1.83133 R36 2.06086 -0.00002 0.00000 -0.00058 -0.00058 2.06028 R37 2.07622 -0.00003 0.00000 -0.00038 -0.00038 2.07585 R38 2.05876 -0.00002 0.00000 0.00012 0.00012 2.05888 A1 2.17422 0.00001 0.00000 -0.00619 -0.00626 2.16796 A2 1.99904 0.00021 0.00000 0.00134 0.00135 2.00039 A3 2.00735 -0.00012 0.00000 0.00086 0.00087 2.00822 A4 1.89750 0.00000 0.00000 -0.00260 -0.00263 1.89487 A5 1.90158 0.00014 0.00000 0.00211 0.00212 1.90371 A6 1.90608 -0.00021 0.00000 0.00105 0.00106 1.90714 A7 1.95223 -0.00003 0.00000 0.00119 0.00120 1.95343 A8 1.91352 0.00001 0.00000 0.00310 0.00311 1.91663 A9 1.89250 0.00009 0.00000 -0.00482 -0.00483 1.88767 A10 1.89691 -0.00003 0.00000 -0.00053 -0.00053 1.89639 A11 1.87417 -0.00003 0.00000 0.00092 0.00094 1.87511 A12 1.98736 0.00004 0.00000 -0.00156 -0.00161 1.98575 A13 1.86487 0.00002 0.00000 0.00051 0.00050 1.86537 A14 1.89876 -0.00002 0.00000 0.00129 0.00130 1.90007 A15 1.93754 0.00002 0.00000 -0.00052 -0.00051 1.93703 A16 1.90844 0.00004 0.00000 0.00091 0.00091 1.90934 A17 1.93741 0.00001 0.00000 -0.00089 -0.00090 1.93651 A18 1.91516 -0.00009 0.00000 -0.00015 -0.00015 1.91501 A19 1.85433 -0.00001 0.00000 0.00012 0.00012 1.85446 A20 1.90959 -0.00001 0.00000 -0.00014 -0.00014 1.90945 A21 1.93777 0.00006 0.00000 0.00019 0.00018 1.93796 A22 1.89580 0.00000 0.00000 -0.00111 -0.00111 1.89469 A23 1.96400 -0.00002 0.00000 0.00189 0.00189 1.96589 A24 1.92957 0.00002 0.00000 -0.00019 -0.00019 1.92938 A25 1.88304 0.00001 0.00000 -0.00025 -0.00025 1.88279 A26 1.89128 0.00000 0.00000 0.00011 0.00011 1.89139 A27 1.89830 0.00000 0.00000 -0.00049 -0.00049 1.89781 A28 1.88878 0.00009 0.00000 0.00103 0.00103 1.88981 A29 1.95914 0.00001 0.00000 -0.00032 -0.00032 1.95883 A30 1.95308 -0.00016 0.00000 0.00121 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0.00000 -0.00107 -0.00107 1.88087 A50 1.88922 0.00000 0.00000 -0.00023 -0.00023 1.88899 A51 1.89848 -0.00002 0.00000 -0.00040 -0.00040 1.89809 A52 1.88648 0.00002 0.00000 0.00012 0.00012 1.88660 A53 1.95131 -0.00003 0.00000 -0.00169 -0.00169 1.94962 A54 1.94102 0.00001 0.00000 -0.00033 -0.00032 1.94069 A55 1.87922 -0.00001 0.00000 -0.00196 -0.00196 1.87725 A56 1.89002 -0.00003 0.00000 0.00098 0.00098 1.89100 A57 1.91354 0.00004 0.00000 0.00285 0.00285 1.91639 A58 1.97543 -0.00134 0.00000 -0.00178 -0.00178 1.97365 A59 1.66453 -0.00002 0.00000 -0.00157 -0.00158 1.66295 A60 1.74757 -0.00038 0.00000 -0.00005 -0.00005 1.74752 A61 1.79664 0.00029 0.00000 0.00646 0.00647 1.80311 A62 2.03049 -0.00014 0.00000 0.00134 0.00126 2.03175 A63 2.08332 0.00001 0.00000 0.00069 0.00078 2.08410 A64 2.02996 0.00017 0.00000 -0.00463 -0.00465 2.02531 A65 1.96362 -0.00018 0.00000 0.00648 0.00648 1.97009 A66 1.93834 -0.00001 0.00000 -0.00170 -0.00170 1.93665 A67 1.88038 0.00001 0.00000 -0.00019 -0.00019 1.88019 A68 1.94807 -0.00003 0.00000 0.00171 0.00171 1.94978 A69 1.87600 0.00001 0.00000 0.00360 0.00360 1.87959 A70 1.92563 0.00002 0.00000 -0.00080 -0.00080 1.92483 A71 1.89283 0.00000 0.00000 -0.00255 -0.00255 1.89027 A72 3.23262 0.00166 0.00000 0.04115 0.04115 3.27377 A73 3.55110 0.00048 0.00000 0.07948 0.07949 3.63060 D1 0.68115 -0.00003 0.00000 0.01939 0.01938 0.70053 D2 -1.45052 -0.00007 0.00000 0.01825 0.01823 -1.43229 D3 2.76841 -0.00013 0.00000 0.02222 0.02221 2.79062 D4 -2.95730 0.00018 0.00000 0.01083 0.01083 -2.94647 D5 1.19421 0.00014 0.00000 0.00968 0.00969 1.20389 D6 -0.87004 0.00007 0.00000 0.01366 0.01366 -0.85638 D7 -0.68363 0.00008 0.00000 -0.01463 -0.01461 -0.69824 D8 1.44680 0.00008 0.00000 -0.01287 -0.01285 1.43395 D9 -2.76696 0.00007 0.00000 -0.01488 -0.01487 -2.78183 D10 2.95691 -0.00021 0.00000 -0.00614 -0.00614 2.95078 D11 -1.19584 -0.00021 0.00000 -0.00438 -0.00438 -1.20022 D12 0.87358 -0.00022 0.00000 -0.00639 -0.00640 0.86718 D13 1.77257 -0.00083 0.00000 0.00548 0.00550 1.77807 D14 -1.81697 -0.00062 0.00000 -0.00435 -0.00437 -1.82133 D15 1.30877 -0.00011 0.00000 -0.01280 -0.01281 1.29596 D16 -2.96301 -0.00011 0.00000 -0.01200 -0.01200 -2.97501 D17 -0.81060 -0.00009 0.00000 -0.01302 -0.01302 -0.82363 D18 -2.87379 0.00004 0.00000 -0.01115 -0.01116 -2.88495 D19 -0.86239 0.00004 0.00000 -0.01035 -0.01035 -0.87274 D20 1.29002 0.00006 0.00000 -0.01137 -0.01137 1.27865 D21 -0.77384 0.00014 0.00000 -0.01435 -0.01435 -0.78820 D22 1.23756 0.00013 0.00000 -0.01354 -0.01354 1.22402 D23 -2.89322 0.00016 0.00000 -0.01457 -0.01457 -2.90779 D24 -3.01166 0.00004 0.00000 -0.02690 -0.02691 -3.03857 D25 1.18782 0.00004 0.00000 -0.02702 -0.02703 1.16079 D26 -0.93862 0.00004 0.00000 -0.02756 -0.02758 -0.96619 D27 1.17328 -0.00003 0.00000 -0.02581 -0.02580 1.14749 D28 -0.91042 -0.00002 0.00000 -0.02593 -0.02591 -0.93633 D29 -3.03686 -0.00002 0.00000 -0.02647 -0.02646 -3.06332 D30 -0.93889 -0.00008 0.00000 -0.02721 -0.02721 -0.96610 D31 -3.02260 -0.00008 0.00000 -0.02732 -0.02732 -3.04992 D32 1.13415 -0.00008 0.00000 -0.02787 -0.02787 1.10628 D33 3.12705 0.00012 0.00000 -0.04570 -0.04568 3.08137 D34 1.05484 0.00009 0.00000 -0.04484 -0.04483 1.01001 D35 -1.10712 0.00015 0.00000 -0.04563 -0.04562 -1.15274 D36 -1.07879 0.00000 0.00000 -0.04638 -0.04639 -1.12518 D37 3.13218 -0.00003 0.00000 -0.04552 -0.04553 3.08665 D38 0.97022 0.00003 0.00000 -0.04631 -0.04632 0.92390 D39 1.05713 0.00003 0.00000 -0.04605 -0.04605 1.01108 D40 -1.01509 -0.00001 0.00000 -0.04519 -0.04519 -1.06028 D41 3.10614 0.00005 0.00000 -0.04598 -0.04598 3.06016 D42 3.11932 0.00001 0.00000 0.00275 0.00274 3.12207 D43 -1.12361 0.00002 0.00000 0.00293 0.00292 -1.12069 D44 1.02479 0.00005 0.00000 0.00246 0.00244 1.02723 D45 1.00098 0.00003 0.00000 0.00354 0.00355 1.00453 D46 3.04123 0.00005 0.00000 0.00372 0.00372 3.04496 D47 -1.09356 0.00007 0.00000 0.00325 0.00325 -1.09031 D48 -1.04633 0.00000 0.00000 0.00244 0.00244 -1.04388 D49 0.99393 0.00002 0.00000 0.00262 0.00262 0.99655 D50 -3.14086 0.00005 0.00000 0.00216 0.00214 -3.13872 D51 -1.03040 0.00003 0.00000 0.00265 0.00266 -1.02774 D52 1.08771 -0.00001 0.00000 0.00127 0.00127 1.08899 D53 3.13614 -0.00001 0.00000 0.00096 0.00097 3.13711 D54 -3.12424 0.00003 0.00000 0.00172 0.00172 -3.12251 D55 -1.00612 0.00000 0.00000 0.00034 0.00033 -1.00578 D56 1.04230 0.00000 0.00000 0.00003 0.00003 1.04234 D57 1.11778 0.00002 0.00000 0.00155 0.00155 1.11933 D58 -3.04729 -0.00001 0.00000 0.00016 0.00016 -3.04713 D59 -0.99887 -0.00001 0.00000 -0.00014 -0.00014 -0.99901 D60 0.81812 -0.00005 0.00000 0.00348 0.00348 0.82160 D61 -1.30365 -0.00004 0.00000 0.00426 0.00426 -1.29939 D62 2.96972 -0.00003 0.00000 0.00487 0.00487 2.97459 D63 -1.28164 -0.00003 0.00000 0.00244 0.00244 -1.27920 D64 2.87977 -0.00001 0.00000 0.00321 0.00322 2.88299 D65 0.86996 0.00000 0.00000 0.00383 0.00383 0.87379 D66 2.89981 -0.00002 0.00000 0.00462 0.00463 2.90444 D67 0.77804 -0.00001 0.00000 0.00540 0.00540 0.78344 D68 -1.23177 0.00000 0.00000 0.00601 0.00601 -1.22576 D69 2.99619 0.00003 0.00000 0.00667 0.00668 3.00287 D70 -1.20266 0.00002 0.00000 0.00644 0.00645 -1.19621 D71 0.92718 0.00002 0.00000 0.00708 0.00708 0.93426 D72 -1.19263 0.00002 0.00000 0.00683 0.00682 -1.18581 D73 0.89170 0.00002 0.00000 0.00660 0.00660 0.89830 D74 3.02154 0.00002 0.00000 0.00723 0.00723 3.02877 D75 0.91840 0.00001 0.00000 0.00616 0.00616 0.92456 D76 3.00273 0.00001 0.00000 0.00594 0.00594 3.00867 D77 -1.15061 0.00001 0.00000 0.00657 0.00657 -1.14404 D78 3.10294 -0.00001 0.00000 0.04371 0.04370 -3.13654 D79 -1.11496 -0.00003 0.00000 0.04039 0.04038 -1.07458 D80 1.03046 0.00001 0.00000 0.04263 0.04262 1.07308 D81 1.03044 -0.00003 0.00000 0.04407 0.04408 1.07451 D82 3.09572 -0.00005 0.00000 0.04075 0.04076 3.13648 D83 -1.04204 0.00000 0.00000 0.04299 0.04300 -0.99905 D84 -1.10600 -0.00003 0.00000 0.04364 0.04364 -1.06236 D85 0.95928 -0.00006 0.00000 0.04032 0.04032 0.99960 D86 3.10470 -0.00001 0.00000 0.04256 0.04256 -3.13592 D87 -1.90644 -0.00024 0.00000 -0.06098 -0.06116 -1.96760 D88 0.14094 -0.00058 0.00000 -0.06471 -0.06467 0.07628 D89 2.21259 -0.00039 0.00000 -0.07099 -0.07086 2.14173 D90 -1.56626 0.00023 0.00000 -0.00584 -0.00583 -1.57209 D91 0.20031 -0.00003 0.00000 -0.00730 -0.00732 0.19299 D92 2.79700 0.00005 0.00000 -0.01168 -0.01167 2.78533 D93 0.81845 0.00030 0.00000 0.04876 0.04878 0.86723 D94 2.86861 0.00031 0.00000 0.05205 0.05207 2.92068 D95 -1.33835 0.00031 0.00000 0.04980 0.04982 -1.28853 D96 -0.99418 0.00014 0.00000 0.04629 0.04627 -0.94791 D97 1.05599 0.00015 0.00000 0.04958 0.04956 1.10554 D98 3.13221 0.00014 0.00000 0.04733 0.04731 -3.10367 D99 2.70958 0.00010 0.00000 0.05068 0.05067 2.76025 D100 -1.52344 0.00011 0.00000 0.05396 0.05396 -1.46948 D101 0.55278 0.00010 0.00000 0.05172 0.05171 0.60449 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.314856 0.001800 NO RMS Displacement 0.066625 0.001200 NO Predicted change in Energy=-2.959967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.265985 -0.123417 -0.267769 2 6 0 2.391620 -1.136260 -0.185386 3 6 0 3.448988 -0.614781 0.805386 4 1 0 3.061880 -0.729535 1.823415 5 1 0 4.323665 -1.265114 0.723289 6 6 0 3.831938 0.847830 0.584352 7 1 0 4.567837 1.147783 1.334757 8 1 0 4.313795 0.983350 -0.388260 9 6 0 2.981124 -1.352288 -1.597831 10 1 0 3.717072 -2.157600 -1.547857 11 1 0 3.481448 -0.465991 -1.982912 12 1 0 2.197723 -1.645264 -2.299195 13 6 0 1.831918 -2.476013 0.308947 14 1 0 2.641189 -3.207995 0.303289 15 1 0 1.039024 -2.854981 -0.336087 16 1 0 1.471775 -2.413632 1.337365 17 6 0 1.470488 1.378938 -0.286326 18 6 0 2.591192 1.730093 0.709288 19 1 0 2.193010 1.640984 1.725693 20 1 0 2.842963 2.783245 0.559011 21 6 0 1.815812 1.823702 -1.726705 22 1 0 1.821223 2.915167 -1.760701 23 1 0 2.794075 1.476239 -2.054928 24 1 0 1.061677 1.463857 -2.429257 25 6 0 0.172221 2.075633 0.137965 26 1 0 0.341860 3.153679 0.112047 27 1 0 -0.646697 1.854844 -0.547681 28 1 0 -0.110720 1.797294 1.152624 29 8 0 0.206468 -0.541960 -0.890492 30 1 0 -0.624933 -0.843751 -0.193502 31 6 0 -1.376595 -1.117402 0.992422 32 1 0 -1.404894 -2.198218 0.846191 33 8 0 -0.529694 -0.666680 1.915545 34 1 0 0.084081 -1.348181 2.228577 35 6 0 -2.619935 -0.321032 0.801583 36 1 0 -3.054366 -0.505644 -0.181189 37 1 0 -3.347504 -0.650995 1.555541 38 1 0 -2.441533 0.744622 0.941564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516473 0.000000 3 C 2.481653 1.539999 0.000000 4 H 2.822352 2.156376 1.095173 0.000000 5 H 3.411023 2.138947 1.093038 1.757619 0.000000 6 C 2.872899 2.569752 1.527985 2.148569 2.173851 7 H 3.884104 3.501943 2.153761 2.455812 2.501116 8 H 3.244780 2.868564 2.174098 3.064763 2.508232 9 C 2.494171 1.545698 2.557003 3.478400 2.682837 10 H 3.432834 2.157843 2.826643 3.719425 2.514476 11 H 2.822650 2.206374 2.792454 3.838440 2.944733 12 H 2.703858 2.182858 3.502283 4.310597 3.714775 13 C 2.487486 1.533809 2.515065 2.618513 2.801208 14 H 3.425188 2.143170 2.762137 2.937777 2.604211 15 H 2.741827 2.192311 3.482726 3.643201 3.799845 16 H 2.804262 2.190106 2.725479 2.366614 3.135197 17 C 1.516324 2.680465 3.013505 3.380709 4.018825 18 C 2.479176 3.009361 2.498696 2.740912 3.460192 19 H 2.818932 3.377092 2.740971 2.526627 3.740309 20 H 3.408682 4.015017 3.460426 3.739822 4.313778 21 C 2.494410 3.386531 3.876203 4.546983 4.672535 22 H 3.430763 4.384179 4.657784 5.260130 5.468745 23 H 2.843923 3.237639 3.603147 4.469754 4.192034 24 H 2.689463 3.682975 4.525804 5.186231 5.293996 25 C 2.489330 3.917466 4.291967 4.365757 5.360754 26 H 3.426022 4.763775 4.933179 5.040500 5.979475 27 H 2.765903 4.278940 4.970359 5.104376 6.004499 28 H 2.757166 4.081386 4.313954 4.110987 5.406149 29 O 1.298283 2.371762 3.659951 3.943838 4.480910 30 H 2.024838 3.030712 4.200838 4.203997 5.050414 31 C 3.091814 3.948041 4.855292 4.532223 5.708521 32 H 3.560801 4.074976 5.105792 4.802507 5.805358 33 O 2.878620 3.628841 4.130987 3.593305 5.033357 34 H 3.021372 3.346172 3.726385 3.068251 4.499652 35 C 4.035212 5.172464 6.076029 5.787403 7.007924 36 H 4.338090 5.482376 6.578666 6.440266 7.471962 37 H 4.988695 6.016964 6.837861 6.415460 7.740583 38 H 3.995205 5.307268 6.046879 5.765271 7.060778 6 7 8 9 10 6 C 0.000000 7 H 1.092990 0.000000 8 H 1.093858 1.749390 0.000000 9 C 3.213460 4.167503 2.948606 0.000000 10 H 3.686749 4.467529 3.400928 1.092082 0.000000 11 H 2.905135 3.845963 2.310045 1.088179 1.762479 12 H 4.147411 5.159861 3.878021 1.091542 1.770710 13 C 3.888941 4.655044 4.314279 2.493839 2.665129 14 H 4.236343 4.873264 4.565438 2.678332 2.384868 15 H 4.728465 5.591632 5.045754 2.760768 3.021037 16 H 4.095672 4.719033 4.753350 3.466981 3.664889 17 C 2.572276 3.503557 2.872503 3.385508 4.375580 18 C 1.527563 2.153468 2.174764 3.869873 4.634271 19 H 2.148916 2.456803 3.065780 4.541652 5.241005 20 H 2.173602 2.500342 2.510038 4.666228 5.441958 21 C 3.218396 4.171697 2.955934 3.385480 4.415602 22 H 3.717006 4.499933 3.439248 4.425277 5.419641 23 H 2.904799 3.839803 2.308738 2.871322 3.783362 24 H 4.139525 5.153723 3.869473 3.508022 4.576345 25 C 3.885910 4.649157 4.315395 4.759576 5.773060 26 H 4.209591 4.835030 4.553779 5.494828 6.508227 27 H 4.727975 5.588817 5.038988 4.954755 6.011866 28 H 4.094994 4.726937 4.755330 5.200420 6.130724 29 O 4.153398 5.179624 4.410095 2.975849 3.920045 30 H 4.830135 5.767724 5.269465 3.903127 4.734288 31 C 5.581888 6.370598 6.220931 5.074869 5.786231 32 H 6.063942 6.863522 6.659554 5.091758 5.653995 33 O 4.805169 5.441912 5.611550 5.013951 5.679173 34 H 4.644607 5.208917 5.493119 4.799403 5.302380 35 C 6.560495 7.355661 7.154981 6.180011 7.003606 36 H 7.059683 7.945432 7.519958 6.257062 7.102753 37 H 7.398248 8.120158 8.071242 7.105427 7.861881 38 H 6.284480 7.031956 6.889113 6.344349 7.249035 11 12 13 14 15 11 H 0.000000 12 H 1.771629 0.000000 13 C 3.466087 2.761587 0.000000 14 H 3.667606 3.067851 1.091215 0.000000 15 H 3.792722 2.580658 1.090121 1.760782 0.000000 16 H 4.342387 3.787078 1.091438 1.751529 1.783957 17 C 3.213430 3.704904 3.917350 4.770550 4.256138 18 C 3.586542 4.538593 4.292797 4.955003 4.952266 19 H 4.455689 5.196073 4.368893 5.073135 5.079007 20 H 4.174515 5.310120 5.361394 6.000089 5.987068 21 C 2.843006 3.536571 4.757278 5.488178 4.942398 22 H 3.773322 4.607523 5.774806 6.513487 5.994662 23 H 2.061535 3.187332 4.704673 5.246581 4.979366 24 H 3.127112 3.312726 4.859383 5.638073 4.799399 25 C 4.680701 4.887483 4.847815 5.834369 5.028620 26 H 5.229520 5.682269 5.826876 6.767155 6.065547 27 H 4.948510 4.838315 5.062970 6.096449 5.006883 28 H 5.278042 5.393995 4.769359 5.774711 5.018150 29 O 3.453208 2.677092 2.796659 3.802725 2.520035 30 H 4.495226 3.611614 2.992131 4.062512 2.614216 31 C 5.733893 4.887651 3.550706 4.581274 3.258731 32 H 5.905996 4.814361 3.292834 4.205375 2.793180 33 O 5.597097 5.114730 3.381132 4.371744 3.509897 34 H 5.482427 5.005643 2.830533 3.701951 3.124077 35 C 6.708301 5.880328 4.970476 6.021817 4.593819 36 H 6.779723 5.776602 5.291347 6.322718 4.722205 37 H 7.693469 6.826208 5.631261 6.631050 5.260935 38 H 6.715642 6.143026 5.388420 6.470288 5.167572 16 17 18 19 20 16 H 0.000000 17 C 4.125525 0.000000 18 C 4.337975 1.539654 0.000000 19 H 4.136530 2.153816 1.095248 0.000000 20 H 5.430794 2.137840 1.093207 1.757370 0.000000 21 C 5.240409 1.546530 2.558132 3.477746 2.683330 22 H 6.173834 2.157961 2.845715 3.730511 2.538192 23 H 5.327966 2.211177 2.783252 3.831647 2.922898 24 H 5.421304 2.183229 3.501537 4.309860 3.720687 25 C 4.825028 1.533266 2.509428 2.606413 2.794792 26 H 5.811460 2.140609 2.728147 2.884243 2.567589 27 H 5.124569 2.185696 3.475552 3.643886 3.776828 28 H 4.502256 2.178490 2.738867 2.379078 3.169972 29 O 3.172933 2.377523 3.661752 3.944112 4.484324 30 H 3.033853 3.056101 4.217009 4.218770 5.074218 31 C 3.148398 3.996598 4.892006 4.570389 5.762601 32 H 2.926240 4.727205 5.605273 5.334595 6.552995 33 O 2.718825 3.610196 4.115763 3.574139 5.011684 34 H 1.963451 3.960309 4.250838 3.692639 5.240951 35 C 4.626892 4.561250 5.601024 5.279007 6.287975 36 H 5.141243 4.902755 6.137083 5.981568 6.792877 37 H 5.136141 5.543117 6.453978 5.998284 7.149053 38 H 5.044324 4.148973 5.133558 4.785113 5.676991 21 22 23 24 25 21 C 0.000000 22 H 1.092008 0.000000 23 H 1.088788 1.761683 0.000000 24 H 1.091690 1.769231 1.772421 0.000000 25 C 2.498371 2.651218 3.470183 2.784965 0.000000 26 H 2.705990 2.398455 3.677355 3.135580 1.091620 27 H 2.730388 2.947258 3.775453 2.571331 1.090635 28 H 3.464500 3.670083 4.339275 3.783592 1.089524 29 O 2.980872 3.913621 3.482061 2.668798 2.812595 30 H 3.927245 4.750712 4.531763 3.628817 3.044360 31 C 5.122032 5.836724 5.779948 4.931121 3.650261 32 H 5.759218 6.584105 6.288837 5.497575 4.610280 33 O 4.996937 5.645460 5.603944 5.094011 3.342567 34 H 5.357611 6.091645 5.802571 5.527990 4.012597 35 C 5.537868 6.063181 6.379760 5.213293 3.739054 36 H 5.615434 6.161832 6.453140 5.086704 4.144359 37 H 6.599780 7.101458 7.435025 6.308097 4.672524 38 H 5.138974 5.494050 6.076661 4.914490 3.041228 26 27 28 29 30 26 H 0.000000 27 H 1.760528 0.000000 28 H 1.768449 1.783711 0.000000 29 O 3.831601 2.567115 3.122026 0.000000 30 H 4.124015 2.721825 3.008586 1.126100 0.000000 31 C 4.687247 3.426210 3.181754 2.526379 1.430488 32 H 5.677405 4.352592 4.211045 2.890632 1.877201 33 O 4.313624 3.526933 2.613188 2.903676 2.118609 34 H 4.981255 4.301281 3.330110 3.223905 2.573639 35 C 4.617500 3.232432 3.302528 3.301588 2.289861 36 H 5.001098 3.391620 3.968328 3.337285 2.452878 37 H 5.492780 4.242302 4.078385 4.315749 3.241712 38 H 3.773451 2.582998 2.566194 3.467511 2.666709 31 32 33 34 35 31 C 0.000000 32 H 1.091030 0.000000 33 O 1.331371 2.062790 0.000000 34 H 1.927411 2.202408 0.969099 0.000000 35 C 1.488798 2.236547 2.393635 3.225376 0.000000 36 H 2.136943 2.577029 3.285756 4.045577 1.090254 37 H 2.102171 2.582791 2.840758 3.565785 1.098492 38 H 2.145650 3.121542 2.568178 3.523486 1.089513 36 37 38 36 H 0.000000 37 H 1.767282 0.000000 38 H 1.788659 1.773555 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8814511 0.5507032 0.4550173 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1081.7060029350 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -638.734824717 A.U. after 12 cycles Convg = 0.3880D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000132843 -0.000302168 -0.000505775 2 6 0.000083253 0.000110035 -0.000379459 3 6 0.000214210 -0.000097223 -0.000143810 4 1 0.000414943 0.000085598 -0.000030848 5 1 -0.000035863 -0.000049135 0.000034402 6 6 -0.000080425 -0.000018802 0.000051765 7 1 -0.000011770 -0.000060259 0.000023115 8 1 0.000059788 -0.000007263 0.000023378 9 6 0.000033548 0.000019000 -0.000012039 10 1 -0.000056577 -0.000042377 -0.000111870 11 1 0.000111835 -0.000152228 0.000055291 12 1 -0.000063386 0.000061414 -0.000022206 13 6 0.000265543 -0.000153761 -0.000671882 14 1 -0.000084831 0.000020503 0.000422616 15 1 0.000153141 -0.000093184 -0.000062253 16 1 0.000379751 -0.000633996 0.000684691 17 6 0.000276159 0.000001168 -0.000017979 18 6 -0.000008329 0.000164242 0.000073428 19 1 0.000062914 -0.000009895 -0.000064812 20 1 0.000035178 -0.000042489 -0.000044006 21 6 -0.000037770 -0.000123520 -0.000057441 22 1 -0.000033147 0.000010017 0.000126829 23 1 -0.000189173 0.000126510 0.000121084 24 1 0.000027769 0.000006180 0.000007013 25 6 -0.000319854 -0.000556180 -0.000392255 26 1 0.000021047 -0.000068580 0.000523275 27 1 -0.000155417 0.000110085 0.000098626 28 1 -0.000427003 -0.000272530 0.000468640 29 8 0.000215071 0.000360384 0.000075938 30 1 0.000310307 0.000342417 0.000894797 31 6 -0.000140387 0.000150072 0.001091308 32 1 0.000021286 0.000224811 -0.000024506 33 8 -0.000784765 0.001802410 -0.000840958 34 1 -0.000496608 -0.000511880 -0.000867588 35 6 0.000037374 -0.000239086 -0.000561423 36 1 -0.000069520 -0.000201745 0.000079949 37 1 0.000055368 0.000057959 0.000106864 38 1 0.000083502 -0.000016503 -0.000151898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802410 RMS 0.000338176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006464657 RMS 0.000796182 Search for a saddle point. Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 Eigenvalues --- -0.03432 -0.00647 0.00093 0.00221 0.00281 Eigenvalues --- 0.00364 0.00417 0.00566 0.00642 0.00825 Eigenvalues --- 0.00908 0.00954 0.01533 0.02244 0.02362 Eigenvalues --- 0.03455 0.03570 0.03830 0.03833 0.03935 Eigenvalues --- 0.04021 0.04239 0.04296 0.04325 0.04365 Eigenvalues --- 0.04395 0.04469 0.04529 0.04573 0.04612 Eigenvalues --- 0.04639 0.04732 0.04748 0.04793 0.05501 Eigenvalues --- 0.05802 0.05858 0.06451 0.06709 0.07078 Eigenvalues --- 0.07381 0.07878 0.08185 0.08635 0.10083 Eigenvalues --- 0.10437 0.10714 0.11603 0.11824 0.11898 Eigenvalues --- 0.12155 0.12293 0.12332 0.12583 0.13708 Eigenvalues --- 0.14204 0.14364 0.14521 0.14595 0.14839 Eigenvalues --- 0.15077 0.15243 0.15288 0.15498 0.15722 Eigenvalues --- 0.17267 0.18056 0.18183 0.18818 0.20514 Eigenvalues --- 0.20903 0.22476 0.23866 0.25960 0.26129 Eigenvalues --- 0.26279 0.26363 0.26816 0.27622 0.28034 Eigenvalues --- 0.29667 0.31490 0.32686 0.32755 0.32920 Eigenvalues --- 0.33538 0.33585 0.33636 0.33660 0.33729 Eigenvalues --- 0.33843 0.33897 0.33919 0.33988 0.34022 Eigenvalues --- 0.34096 0.34164 0.34462 0.34669 0.34769 Eigenvalues --- 0.34948 0.36184 0.38221 0.38407 0.38897 Eigenvalues --- 0.43463 0.51875 0.535791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.60951 -0.57488 0.17355 -0.14703 -0.14519 D96 D100 R33 D97 D99 1 0.12958 -0.12921 -0.11877 0.11612 -0.11576 RFO step: Lambda0=1.122251201D-06 Lambda=-6.76692927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.06207094 RMS(Int)= 0.00119001 Iteration 2 RMS(Cart)= 0.00168163 RMS(Int)= 0.00001180 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86572 0.00148 0.00000 0.00680 0.00681 2.87253 R2 2.86544 -0.00106 0.00000 0.00137 0.00138 2.86682 R3 2.45340 0.00004 0.00000 -0.00001 -0.00001 2.45339 R4 2.91018 0.00019 0.00000 -0.00018 -0.00018 2.91000 R5 2.92095 0.00010 0.00000 0.00043 0.00043 2.92138 R6 2.89848 0.00061 0.00000 0.00103 0.00103 2.89951 R7 2.06958 -0.00019 0.00000 -0.00070 -0.00070 2.06888 R8 2.06554 0.00000 0.00000 0.00008 0.00008 2.06563 R9 2.88747 0.00022 0.00000 -0.00041 -0.00043 2.88704 R10 2.06545 -0.00001 0.00000 0.00001 0.00001 2.06546 R11 2.06709 0.00001 0.00000 -0.00007 -0.00007 2.06702 R12 2.88668 0.00015 0.00000 0.00072 0.00071 2.88738 R13 2.06374 -0.00001 0.00000 -0.00024 -0.00024 2.06349 R14 2.05636 -0.00010 0.00000 -0.00038 -0.00038 2.05598 R15 2.06272 0.00004 0.00000 0.00020 0.00020 2.06292 R16 2.06210 -0.00008 0.00000 0.00007 0.00007 2.06217 R17 2.06003 -0.00005 0.00000 -0.00008 -0.00008 2.05995 R18 2.06252 0.00049 0.00000 0.00338 0.00338 2.06590 R19 2.90952 0.00020 0.00000 0.00024 0.00024 2.90977 R20 2.92252 -0.00021 0.00000 -0.00075 -0.00075 2.92177 R21 2.89745 0.00058 0.00000 0.00142 0.00142 2.89888 R22 2.06972 -0.00009 0.00000 -0.00045 -0.00045 2.06927 R23 2.06586 -0.00002 0.00000 -0.00004 -0.00004 2.06582 R24 2.06360 0.00000 0.00000 -0.00019 -0.00019 2.06340 R25 2.05751 -0.00025 0.00000 -0.00061 -0.00061 2.05690 R26 2.06299 -0.00002 0.00000 -0.00009 -0.00009 2.06291 R27 2.06286 -0.00008 0.00000 -0.00008 -0.00008 2.06278 R28 2.06100 0.00004 0.00000 -0.00031 -0.00031 2.06069 R29 2.05890 0.00061 0.00000 0.00071 0.00071 2.05961 R30 2.12802 0.00017 0.00000 0.00273 0.00273 2.13075 R31 2.70323 -0.00062 0.00000 -0.00075 -0.00075 2.70248 R32 2.06175 -0.00022 0.00000 -0.00032 -0.00032 2.06143 R33 2.51593 -0.00155 0.00000 -0.00293 -0.00293 2.51300 R34 2.81342 -0.00014 0.00000 -0.00192 -0.00192 2.81150 R35 1.83133 -0.00023 0.00000 0.00046 0.00046 1.83179 R36 2.06028 -0.00002 0.00000 -0.00028 -0.00028 2.06000 R37 2.07585 0.00002 0.00000 -0.00010 -0.00010 2.07575 R38 2.05888 -0.00002 0.00000 0.00006 0.00006 2.05894 A1 2.16796 0.00015 0.00000 -0.00234 -0.00238 2.16558 A2 2.00039 0.00080 0.00000 -0.00506 -0.00515 1.99524 A3 2.00822 -0.00098 0.00000 -0.00228 -0.00239 2.00583 A4 1.89487 -0.00009 0.00000 0.00141 0.00141 1.89628 A5 1.90371 -0.00037 0.00000 -0.00473 -0.00473 1.89897 A6 1.90714 0.00085 0.00000 0.00493 0.00492 1.91206 A7 1.95343 0.00007 0.00000 -0.00130 -0.00130 1.95212 A8 1.91663 -0.00019 0.00000 -0.00077 -0.00078 1.91585 A9 1.88767 -0.00025 0.00000 0.00060 0.00061 1.88829 A10 1.89639 0.00021 0.00000 0.00284 0.00283 1.89922 A11 1.87511 0.00001 0.00000 -0.00031 -0.00031 1.87480 A12 1.98575 -0.00005 0.00000 0.00025 0.00025 1.98600 A13 1.86537 -0.00008 0.00000 -0.00188 -0.00187 1.86349 A14 1.90007 -0.00014 0.00000 -0.00412 -0.00412 1.89595 A15 1.93703 0.00005 0.00000 0.00316 0.00315 1.94018 A16 1.90934 -0.00018 0.00000 -0.00075 -0.00075 1.90860 A17 1.93651 0.00013 0.00000 0.00260 0.00260 1.93912 A18 1.91501 0.00003 0.00000 -0.00338 -0.00339 1.91162 A19 1.85446 0.00000 0.00000 0.00020 0.00020 1.85465 A20 1.90945 0.00010 0.00000 0.00001 0.00000 1.90945 A21 1.93796 -0.00008 0.00000 0.00140 0.00141 1.93937 A22 1.89469 0.00012 0.00000 0.00120 0.00120 1.89589 A23 1.96589 0.00008 0.00000 0.00102 0.00102 1.96690 A24 1.92938 -0.00008 0.00000 -0.00104 -0.00104 1.92833 A25 1.88279 -0.00010 0.00000 -0.00049 -0.00049 1.88230 A26 1.89139 -0.00004 0.00000 -0.00024 -0.00024 1.89115 A27 1.89781 0.00002 0.00000 -0.00047 -0.00047 1.89733 A28 1.88981 0.00002 0.00000 -0.00016 -0.00016 1.88965 A29 1.95883 0.00001 0.00000 -0.00020 -0.00020 1.95863 A30 1.95429 0.00066 0.00000 0.00396 0.00395 1.95825 A31 1.87880 -0.00004 0.00000 -0.00179 -0.00179 1.87700 A32 1.86287 -0.00065 0.00000 -0.00401 -0.00401 1.85886 A33 1.91496 -0.00006 0.00000 0.00173 0.00172 1.91668 A34 1.89255 0.00006 0.00000 0.00054 0.00055 1.89310 A35 1.90334 0.00046 0.00000 0.00314 0.00314 1.90648 A36 1.90987 -0.00084 0.00000 -0.00263 -0.00264 1.90724 A37 1.95427 -0.00024 0.00000 -0.00144 -0.00144 1.95282 A38 1.91108 0.00021 0.00000 0.00029 0.00029 1.91137 A39 1.89243 0.00033 0.00000 0.00004 0.00004 1.89248 A40 1.98954 0.00001 0.00000 0.00021 0.00021 1.98974 A41 1.90096 -0.00020 0.00000 -0.00096 -0.00095 1.90001 A42 1.93702 0.00015 0.00000 0.00028 0.00028 1.93730 A43 1.89327 0.00016 0.00000 0.00146 0.00147 1.89474 A44 1.87388 -0.00014 0.00000 -0.00108 -0.00107 1.87281 A45 1.86469 0.00003 0.00000 0.00012 0.00012 1.86480 A46 1.89394 -0.00019 0.00000 -0.00069 -0.00069 1.89325 A47 1.97101 0.00000 0.00000 -0.00081 -0.00081 1.97020 A48 1.92872 0.00005 0.00000 0.00102 0.00102 1.92974 A49 1.88087 0.00006 0.00000 -0.00003 -0.00003 1.88084 A50 1.88899 0.00006 0.00000 0.00021 0.00021 1.88920 A51 1.89809 0.00001 0.00000 0.00031 0.00031 1.89839 A52 1.88660 0.00014 0.00000 0.00133 0.00133 1.88793 A53 1.94962 0.00027 0.00000 0.00026 0.00026 1.94988 A54 1.94069 0.00007 0.00000 0.00141 0.00141 1.94210 A55 1.87725 -0.00002 0.00000 -0.00208 -0.00208 1.87518 A56 1.89100 -0.00020 0.00000 -0.00027 -0.00027 1.89073 A57 1.91639 -0.00027 0.00000 -0.00076 -0.00076 1.91564 A58 1.97365 0.00211 0.00000 0.00598 0.00598 1.97962 A59 1.66295 0.00034 0.00000 -0.00193 -0.00192 1.66103 A60 1.74752 -0.00070 0.00000 -0.00794 -0.00797 1.73956 A61 1.80311 -0.00005 0.00000 0.00689 0.00690 1.81001 A62 2.03175 0.00047 0.00000 -0.00037 -0.00037 2.03138 A63 2.08410 -0.00086 0.00000 -0.00705 -0.00704 2.07706 A64 2.02531 0.00061 0.00000 0.00871 0.00869 2.03400 A65 1.97009 -0.00197 0.00000 -0.01573 -0.01573 1.95436 A66 1.93665 -0.00007 0.00000 -0.00328 -0.00328 1.93336 A67 1.88019 -0.00004 0.00000 -0.00030 -0.00030 1.87989 A68 1.94978 -0.00004 0.00000 0.00345 0.00346 1.95324 A69 1.87959 0.00003 0.00000 0.00129 0.00129 1.88088 A70 1.92483 0.00008 0.00000 0.00031 0.00032 1.92514 A71 1.89027 0.00005 0.00000 -0.00153 -0.00153 1.88874 A72 3.27377 -0.00646 0.00000 -0.02125 -0.02125 3.25252 A73 3.63060 0.00003 0.00000 -0.00640 -0.00640 3.62420 D1 0.70053 -0.00040 0.00000 -0.00642 -0.00642 0.69411 D2 -1.43229 -0.00020 0.00000 -0.00279 -0.00279 -1.43508 D3 2.79062 -0.00017 0.00000 -0.00362 -0.00362 2.78700 D4 -2.94647 -0.00072 0.00000 -0.02848 -0.02846 -2.97494 D5 1.20389 -0.00053 0.00000 -0.02485 -0.02484 1.17906 D6 -0.85638 -0.00050 0.00000 -0.02568 -0.02566 -0.88204 D7 -0.69824 0.00017 0.00000 0.00495 0.00494 -0.69329 D8 1.43395 0.00020 0.00000 0.00545 0.00545 1.43940 D9 -2.78183 0.00037 0.00000 0.00580 0.00580 -2.77603 D10 2.95078 0.00004 0.00000 0.02781 0.02781 2.97859 D11 -1.20022 0.00007 0.00000 0.02831 0.02832 -1.17191 D12 0.86718 0.00024 0.00000 0.02866 0.02867 0.89585 D13 1.77807 0.00496 0.00000 0.05538 0.05536 1.83343 D14 -1.82133 0.00494 0.00000 0.03547 0.03550 -1.78584 D15 1.29596 0.00042 0.00000 -0.00308 -0.00308 1.29288 D16 -2.97501 0.00043 0.00000 -0.00400 -0.00400 -2.97901 D17 -0.82363 0.00048 0.00000 -0.00002 -0.00002 -0.82365 D18 -2.88495 -0.00006 0.00000 -0.00886 -0.00886 -2.89381 D19 -0.87274 -0.00004 0.00000 -0.00978 -0.00978 -0.88251 D20 1.27865 0.00000 0.00000 -0.00580 -0.00580 1.27285 D21 -0.78820 -0.00046 0.00000 -0.00946 -0.00946 -0.79766 D22 1.22402 -0.00044 0.00000 -0.01038 -0.01038 1.21364 D23 -2.90779 -0.00040 0.00000 -0.00640 -0.00640 -2.91419 D24 -3.03857 -0.00025 0.00000 -0.02830 -0.02829 -3.06687 D25 1.16079 -0.00025 0.00000 -0.02913 -0.02912 1.13167 D26 -0.96619 -0.00027 0.00000 -0.02848 -0.02847 -0.99466 D27 1.14749 0.00006 0.00000 -0.02608 -0.02609 1.12139 D28 -0.93633 0.00006 0.00000 -0.02691 -0.02692 -0.96325 D29 -3.06332 0.00004 0.00000 -0.02626 -0.02627 -3.08959 D30 -0.96610 0.00042 0.00000 -0.02471 -0.02471 -0.99081 D31 -3.04992 0.00041 0.00000 -0.02554 -0.02554 -3.07546 D32 1.10628 0.00040 0.00000 -0.02489 -0.02489 1.08139 D33 3.08137 -0.00005 0.00000 -0.06840 -0.06840 3.01297 D34 1.01001 -0.00002 0.00000 -0.06596 -0.06596 0.94405 D35 -1.15274 -0.00045 0.00000 -0.07112 -0.07112 -1.22386 D36 -1.12518 0.00025 0.00000 -0.06416 -0.06416 -1.18934 D37 3.08665 0.00028 0.00000 -0.06172 -0.06172 3.02493 D38 0.92390 -0.00015 0.00000 -0.06688 -0.06688 0.85702 D39 1.01108 0.00006 0.00000 -0.06585 -0.06585 0.94522 D40 -1.06028 0.00009 0.00000 -0.06341 -0.06341 -1.12369 D41 3.06016 -0.00034 0.00000 -0.06857 -0.06857 2.99159 D42 3.12207 -0.00001 0.00000 0.00187 0.00186 3.12393 D43 -1.12069 -0.00005 0.00000 0.00319 0.00319 -1.11750 D44 1.02723 -0.00004 0.00000 0.00440 0.00439 1.03162 D45 1.00453 -0.00015 0.00000 0.00105 0.00105 1.00558 D46 3.04496 -0.00019 0.00000 0.00237 0.00237 3.04733 D47 -1.09031 -0.00018 0.00000 0.00358 0.00358 -1.08673 D48 -1.04388 0.00001 0.00000 0.00401 0.00401 -1.03988 D49 0.99655 -0.00003 0.00000 0.00533 0.00533 1.00188 D50 -3.13872 -0.00003 0.00000 0.00654 0.00653 -3.13218 D51 -1.02774 -0.00023 0.00000 -0.00656 -0.00656 -1.03430 D52 1.08899 -0.00017 0.00000 -0.00523 -0.00523 1.08375 D53 3.13711 -0.00017 0.00000 -0.00551 -0.00551 3.13160 D54 -3.12251 -0.00009 0.00000 -0.00357 -0.00357 -3.12608 D55 -1.00578 -0.00002 0.00000 -0.00225 -0.00224 -1.00803 D56 1.04234 -0.00003 0.00000 -0.00252 -0.00252 1.03982 D57 1.11933 -0.00010 0.00000 -0.00465 -0.00465 1.11468 D58 -3.04713 -0.00004 0.00000 -0.00332 -0.00332 -3.05045 D59 -0.99901 -0.00004 0.00000 -0.00360 -0.00360 -1.00261 D60 0.82160 0.00022 0.00000 0.00375 0.00376 0.82536 D61 -1.29939 0.00035 0.00000 0.00378 0.00378 -1.29561 D62 2.97459 0.00031 0.00000 0.00346 0.00346 2.97805 D63 -1.27920 -0.00025 0.00000 0.00038 0.00038 -1.27882 D64 2.88299 -0.00011 0.00000 0.00040 0.00040 2.88339 D65 0.87379 -0.00015 0.00000 0.00008 0.00008 0.87387 D66 2.90444 -0.00064 0.00000 0.00106 0.00107 2.90551 D67 0.78344 -0.00051 0.00000 0.00109 0.00109 0.78453 D68 -1.22576 -0.00054 0.00000 0.00077 0.00077 -1.22499 D69 3.00287 -0.00027 0.00000 0.00148 0.00148 3.00434 D70 -1.19621 -0.00032 0.00000 0.00047 0.00047 -1.19575 D71 0.93426 -0.00026 0.00000 0.00104 0.00104 0.93530 D72 -1.18581 -0.00004 0.00000 0.00334 0.00334 -1.18247 D73 0.89830 -0.00008 0.00000 0.00233 0.00234 0.90063 D74 3.02877 -0.00003 0.00000 0.00290 0.00291 3.03167 D75 0.92456 0.00029 0.00000 0.00282 0.00282 0.92739 D76 3.00867 0.00024 0.00000 0.00181 0.00181 3.01049 D77 -1.14404 0.00030 0.00000 0.00239 0.00239 -1.14165 D78 -3.13654 -0.00046 0.00000 0.04897 0.04898 -3.08756 D79 -1.07458 -0.00024 0.00000 0.04741 0.04742 -1.02716 D80 1.07308 -0.00034 0.00000 0.04765 0.04765 1.12073 D81 1.07451 -0.00016 0.00000 0.04971 0.04971 1.12422 D82 3.13648 0.00005 0.00000 0.04815 0.04815 -3.09856 D83 -0.99905 -0.00005 0.00000 0.04838 0.04838 -0.95067 D84 -1.06236 -0.00020 0.00000 0.05127 0.05127 -1.01109 D85 0.99960 0.00002 0.00000 0.04971 0.04971 1.04932 D86 -3.13592 -0.00008 0.00000 0.04994 0.04994 -3.08598 D87 -1.96760 0.00159 0.00000 -0.00279 -0.00280 -1.97039 D88 0.07628 0.00233 0.00000 -0.00342 -0.00343 0.07285 D89 2.14173 0.00224 0.00000 0.00346 0.00348 2.14521 D90 -1.57209 -0.00003 0.00000 0.02220 0.02218 -1.54991 D91 0.19299 0.00011 0.00000 0.01557 0.01557 0.20857 D92 2.78533 0.00021 0.00000 0.01554 0.01556 2.80089 D93 0.86723 0.00035 0.00000 0.03431 0.03430 0.90153 D94 2.92068 0.00032 0.00000 0.03385 0.03384 2.95452 D95 -1.28853 0.00033 0.00000 0.03380 0.03379 -1.25474 D96 -0.94791 0.00030 0.00000 0.03495 0.03495 -0.91296 D97 1.10554 0.00027 0.00000 0.03449 0.03450 1.14004 D98 -3.10367 0.00028 0.00000 0.03445 0.03445 -3.06922 D99 2.76025 -0.00026 0.00000 0.03257 0.03258 2.79284 D100 -1.46948 -0.00029 0.00000 0.03212 0.03213 -1.43735 D101 0.60449 -0.00028 0.00000 0.03207 0.03208 0.63657 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.288463 0.001800 NO RMS Displacement 0.062176 0.001200 NO Predicted change in Energy=-9.595060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278518 -0.150070 -0.239336 2 6 0 2.421892 -1.149911 -0.178889 3 6 0 3.493705 -0.614380 0.788446 4 1 0 3.131461 -0.728682 1.815243 5 1 0 4.372820 -1.256604 0.690813 6 6 0 3.853850 0.852392 0.558411 7 1 0 4.603333 1.160679 1.291812 8 1 0 4.310364 0.996256 -0.425123 9 6 0 2.983292 -1.351683 -1.605074 10 1 0 3.752327 -2.126136 -1.570834 11 1 0 3.436769 -0.449091 -2.009283 12 1 0 2.193845 -1.680900 -2.283373 13 6 0 1.896701 -2.500767 0.324704 14 1 0 2.699345 -3.234671 0.235381 15 1 0 1.054334 -2.861590 -0.265631 16 1 0 1.621465 -2.468683 1.382229 17 6 0 1.465685 1.355303 -0.256087 18 6 0 2.603475 1.716181 0.716605 19 1 0 2.231001 1.615540 1.741389 20 1 0 2.836340 2.773689 0.566597 21 6 0 1.774444 1.814124 -1.699929 22 1 0 1.767546 2.905719 -1.725053 23 1 0 2.749086 1.480019 -2.050930 24 1 0 1.009612 1.451589 -2.389337 25 6 0 0.167071 2.032202 0.200668 26 1 0 0.303061 3.112900 0.128992 27 1 0 -0.674030 1.765440 -0.440045 28 1 0 -0.065289 1.783890 1.236154 29 8 0 0.227038 -0.577743 -0.869426 30 1 0 -0.623769 -0.856471 -0.184009 31 6 0 -1.425435 -1.069727 0.980899 32 1 0 -1.469933 -2.154268 0.872406 33 8 0 -0.597411 -0.602180 1.910524 34 1 0 -0.002745 -1.290321 2.245866 35 6 0 -2.650392 -0.267466 0.717539 36 1 0 -3.070520 -0.512228 -0.258124 37 1 0 -3.394986 -0.534524 1.479659 38 1 0 -2.458693 0.802702 0.788916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520079 0.000000 3 C 2.485753 1.539906 0.000000 4 H 2.826567 2.158121 1.094805 0.000000 5 H 3.415304 2.138664 1.093082 1.756137 0.000000 6 C 2.876398 2.569696 1.527758 2.145057 2.175943 7 H 3.888042 3.501496 2.153019 2.451544 2.501519 8 H 3.246640 2.869319 2.175736 3.063406 2.514874 9 C 2.493064 1.545926 2.555988 3.479749 2.685317 10 H 3.434742 2.158838 2.813981 3.715356 2.501229 11 H 2.807164 2.207140 2.803185 3.846867 2.969645 12 H 2.712813 2.182386 3.501881 4.310974 3.711300 13 C 2.495209 1.534354 2.514743 2.624238 2.795200 14 H 3.429120 2.143553 2.793351 2.993771 2.630719 15 H 2.720899 2.192620 3.480167 3.632326 3.808296 16 H 2.850097 2.194751 2.701166 2.344183 3.084987 17 C 1.517057 2.682609 3.013895 3.377604 4.021208 18 C 2.480368 3.008216 2.495833 2.731872 3.459581 19 H 2.819197 3.372184 2.734056 2.512301 3.733672 20 H 3.409502 4.015241 3.458376 3.729989 4.315028 21 C 2.497465 3.393856 3.878852 4.545744 4.679378 22 H 3.432834 4.389411 4.657080 5.253839 5.472549 23 H 2.846337 3.244708 3.605970 4.468989 4.200330 24 H 2.694463 3.694377 4.531804 5.189828 5.304037 25 C 2.488218 3.918434 4.291430 4.360841 5.361419 26 H 3.425516 4.770304 4.950526 5.059747 5.997596 27 H 2.742610 4.260541 4.954064 5.078260 5.990183 28 H 2.779044 4.098244 4.314925 4.107015 5.407293 29 O 1.298279 2.370992 3.663467 3.958017 4.481374 30 H 2.029966 3.059769 4.237672 4.256183 5.088352 31 C 3.105818 4.019137 4.943916 4.645185 5.808514 32 H 3.578654 4.154547 5.197692 4.908571 5.914097 33 O 2.888842 3.712391 4.242220 3.732234 5.159376 34 H 3.019608 3.431911 3.847873 3.213117 4.643801 35 C 4.045457 5.225931 6.154291 5.903177 7.092574 36 H 4.364132 5.529875 6.647916 6.542956 7.540417 37 H 4.994436 6.079931 6.923743 6.537953 7.841078 38 H 3.991469 5.345041 6.118755 5.886282 7.135821 6 7 8 9 10 6 C 0.000000 7 H 1.092997 0.000000 8 H 1.093819 1.749495 0.000000 9 C 3.208814 4.162745 2.943845 0.000000 10 H 3.662734 4.440958 3.372445 1.091954 0.000000 11 H 2.908758 3.853500 2.315548 1.087978 1.761900 12 H 4.153183 5.163541 3.885861 1.091650 1.770540 13 C 3.889567 4.654819 4.314763 2.495019 2.678947 14 H 4.259262 4.905131 4.575192 2.648310 2.366439 15 H 4.723347 5.585667 5.050757 2.791919 3.086035 16 H 4.085555 4.698082 4.743680 3.467888 3.657662 17 C 2.572870 3.504098 2.872227 3.383884 4.367803 18 C 1.527938 2.153805 2.176075 3.866037 4.616885 19 H 2.148364 2.457025 3.066110 4.535324 5.223541 20 H 2.174115 2.500001 2.513071 4.664381 5.423646 21 C 3.216979 4.168947 2.953799 3.390080 4.410706 22 H 3.712549 4.493142 3.435374 4.429210 5.411349 23 H 2.902254 3.835901 2.305399 2.876139 3.773769 24 H 4.139801 5.152700 3.867872 3.516932 4.581762 25 C 3.887450 4.650867 4.316442 4.758412 5.769233 26 H 4.231123 4.863708 4.565710 5.488454 6.498795 27 H 4.725703 5.587094 5.043416 4.944669 6.001306 28 H 4.084933 4.710363 4.746214 5.215193 6.143425 29 O 4.151840 5.181218 4.398685 2.955859 3.913714 30 H 4.849792 5.793923 5.276021 3.908395 4.762935 31 C 5.634172 6.435636 6.256562 5.118948 5.868267 32 H 6.122195 6.931763 6.709785 5.158805 5.765606 33 O 4.874189 5.526139 5.665377 5.073718 5.776029 34 H 4.723563 5.304109 5.564667 4.873389 5.419072 35 C 6.601861 7.415248 7.166226 6.189382 7.048837 36 H 7.104634 8.005557 7.535308 6.258403 7.132962 37 H 7.437598 8.178148 8.083558 7.132024 7.932391 38 H 6.316946 7.088954 6.879789 6.323588 7.261080 11 12 13 14 15 11 H 0.000000 12 H 1.771253 0.000000 13 C 3.468238 2.750008 0.000000 14 H 3.652638 3.002309 1.091251 0.000000 15 H 3.812672 2.600730 1.090079 1.759621 0.000000 16 H 4.344702 3.792738 1.093227 1.750377 1.786465 17 C 3.196045 3.722719 3.923312 4.778213 4.236920 18 C 3.579559 4.550585 4.293689 4.975107 4.931593 19 H 4.447934 5.202558 4.366089 5.100190 5.045529 20 H 4.169171 5.327148 5.362959 6.019042 5.968628 21 C 2.825095 3.568123 4.767847 5.485544 4.943487 22 H 3.757904 4.640100 5.783448 6.512751 5.991697 23 H 2.048440 3.217722 4.713476 5.240037 4.990896 24 H 3.106141 3.350541 4.875865 5.630752 4.807872 25 C 4.661719 4.905650 4.853330 5.844105 4.995385 26 H 5.203857 5.689912 5.838772 6.785658 6.034457 27 H 4.925984 4.847662 5.039248 6.069346 4.942375 28 H 5.271003 5.430979 4.799837 5.816416 5.008931 29 O 3.408548 2.661679 2.812782 3.793701 2.502987 30 H 4.470520 3.609150 3.052093 4.107896 2.615950 31 C 5.741724 4.912046 3.676283 4.717689 3.303614 32 H 5.940327 4.858631 3.428450 4.353843 2.857859 33 O 5.626982 5.152040 3.512841 4.539241 3.545256 34 H 5.535721 5.048917 2.960395 3.888937 3.145460 35 C 6.672486 5.871107 5.081142 6.136486 4.628292 36 H 6.739092 5.760293 5.382125 6.398952 4.746997 37 H 7.671564 6.834445 5.762117 6.780848 5.315800 38 H 6.644801 6.103553 5.486152 6.573594 5.184637 16 17 18 19 20 16 H 0.000000 17 C 4.163078 0.000000 18 C 4.349768 1.539782 0.000000 19 H 4.145046 2.154841 1.095010 0.000000 20 H 5.442761 2.137129 1.093185 1.757236 0.000000 21 C 5.278782 1.546133 2.556662 3.477146 2.680584 22 H 6.209729 2.157027 2.841737 3.727676 2.532077 23 H 5.352603 2.210007 2.781406 3.829942 2.921069 24 H 5.474268 2.183582 3.501041 4.310634 3.717853 25 C 4.875378 1.534019 2.510403 2.609068 2.794405 26 H 5.870508 2.142225 2.754636 2.925554 2.593080 27 H 5.149542 2.186420 3.475961 3.635977 3.788481 28 H 4.577210 2.180448 2.719709 2.357234 3.138066 29 O 3.254233 2.376363 3.664018 3.955086 4.483605 30 H 3.177013 3.043511 4.224304 4.238833 5.070880 31 C 3.376647 3.971081 4.905430 4.599840 5.753800 32 H 3.148892 4.712584 5.621148 5.353830 6.551509 33 O 2.947260 3.575236 4.128669 3.598167 4.999328 34 H 2.184597 3.926243 4.262637 3.699749 5.234169 35 C 4.851384 4.530278 5.615868 5.331227 6.275001 36 H 5.341648 4.905593 6.173340 6.052403 6.809436 37 H 5.377291 5.496398 6.452090 6.028517 7.113887 38 H 5.263238 4.098554 5.144436 4.853983 5.654343 21 22 23 24 25 21 C 0.000000 22 H 1.091906 0.000000 23 H 1.088464 1.761317 0.000000 24 H 1.091643 1.769246 1.772314 0.000000 25 C 2.498695 2.651971 3.470072 2.784801 0.000000 26 H 2.682674 2.371734 3.660792 3.098573 1.091577 27 H 2.754034 2.985426 3.793961 2.594782 1.090471 28 H 3.464984 3.658761 4.337968 3.796054 1.089899 29 O 2.967361 3.903814 3.462811 2.653439 2.821437 30 H 3.896347 4.716701 4.507852 3.585881 3.019575 31 C 5.073723 5.772475 5.754982 4.862610 3.573065 32 H 5.735070 6.544580 6.289202 5.457959 4.545058 33 O 4.949706 5.578153 5.588176 5.028846 3.232338 34 H 5.325906 6.042257 5.806015 5.479785 3.905231 35 C 5.454937 5.962678 6.314466 5.099359 3.673381 36 H 5.564566 6.102551 6.407107 5.004611 4.143261 37 H 6.507607 6.982635 7.367026 6.189852 4.572981 38 H 5.013659 5.348253 5.970297 4.748841 2.958436 26 27 28 29 30 26 H 0.000000 27 H 1.759022 0.000000 28 H 1.768547 1.783409 0.000000 29 O 3.824064 2.546919 3.177456 0.000000 30 H 4.088140 2.634862 3.049634 1.127545 0.000000 31 C 4.605194 3.259120 3.171479 2.529114 1.430090 32 H 5.607070 4.209526 4.196954 2.898124 1.875176 33 O 4.217408 3.337165 2.535992 2.899730 2.110077 34 H 4.895205 4.123399 3.236387 3.203999 2.545229 35 C 4.527267 3.062469 3.340625 3.300656 2.294976 36 H 4.967138 3.311198 4.066502 3.354381 2.471960 37 H 5.366895 4.047061 4.064630 4.317306 3.248244 38 H 3.660574 2.371125 2.625097 3.445124 2.658267 31 32 33 34 35 31 C 0.000000 32 H 1.090863 0.000000 33 O 1.329821 2.061058 0.000000 34 H 1.916468 2.187565 0.969340 0.000000 35 C 1.487783 2.231028 2.397911 3.223670 0.000000 36 H 2.133610 2.556614 3.290500 4.035671 1.090107 37 H 2.101033 2.588080 2.831369 3.558877 1.098439 38 H 2.147201 3.119021 2.587677 3.540499 1.089543 36 37 38 36 H 0.000000 37 H 1.767955 0.000000 38 H 1.788761 1.772553 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8884689 0.5447339 0.4513536 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.4589089916 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01350 SCF Done: E(RB3LYP) = -638.734641374 A.U. after 12 cycles Convg = 0.3215D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000618638 -0.000974569 -0.000200378 2 6 0.000039282 -0.000089729 0.000303170 3 6 0.000175970 0.000144333 -0.000166686 4 1 -0.000321469 -0.000233763 0.000052713 5 1 0.000075427 0.000077119 -0.000168108 6 6 -0.000051146 0.000050888 0.000115458 7 1 0.000000762 0.000046035 0.000008044 8 1 -0.000032219 -0.000018176 -0.000016978 9 6 -0.000186272 0.000005408 -0.000127622 10 1 -0.000108102 -0.000109614 0.000033896 11 1 0.000116859 -0.000119904 0.000012453 12 1 -0.000017173 0.000143379 -0.000030580 13 6 -0.000396109 -0.000039070 0.001115143 14 1 0.000081834 0.000013616 0.000169060 15 1 0.000172359 -0.000158338 -0.000302735 16 1 -0.000756430 0.000895912 -0.000321524 17 6 -0.000103617 0.000049888 0.000335275 18 6 0.000202469 0.000255971 -0.000258343 19 1 -0.000029160 -0.000002046 0.000039606 20 1 0.000019649 0.000011361 0.000020032 21 6 -0.000210217 -0.000218519 -0.000112170 22 1 -0.000001121 0.000002136 0.000031144 23 1 0.000024541 0.000083538 -0.000035859 24 1 0.000017811 0.000020878 -0.000022954 25 6 0.000082769 0.000238009 0.000059667 26 1 0.000143856 -0.000017953 0.000515812 27 1 0.000312753 0.000460230 -0.000324816 28 1 -0.000314747 -0.000444470 -0.000224451 29 8 -0.001175483 0.000768824 -0.000639006 30 1 0.000945570 0.000541366 0.000094051 31 6 -0.000697841 -0.000993277 -0.000321440 32 1 0.000282955 -0.000017642 0.000020856 33 8 0.000673033 -0.000440608 0.000274838 34 1 0.000418433 0.000113237 0.000219603 35 6 0.000220301 0.000343625 -0.000346766 36 1 -0.000074650 -0.000125659 0.000028381 37 1 -0.000005540 -0.000083776 0.000093830 38 1 -0.000143976 -0.000178640 0.000077384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175483 RMS 0.000338677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005314654 RMS 0.000641011 Search for a saddle point. Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03442 -0.00701 0.00088 0.00222 0.00293 Eigenvalues --- 0.00365 0.00421 0.00568 0.00674 0.00853 Eigenvalues --- 0.00912 0.00955 0.01563 0.02244 0.02364 Eigenvalues --- 0.03477 0.03617 0.03830 0.03833 0.03935 Eigenvalues --- 0.04022 0.04239 0.04300 0.04327 0.04366 Eigenvalues --- 0.04398 0.04470 0.04531 0.04573 0.04612 Eigenvalues --- 0.04643 0.04732 0.04756 0.04793 0.05528 Eigenvalues --- 0.05803 0.05863 0.06452 0.06713 0.07078 Eigenvalues --- 0.07381 0.07879 0.08193 0.08637 0.10136 Eigenvalues --- 0.10466 0.10738 0.11658 0.11824 0.11899 Eigenvalues --- 0.12162 0.12305 0.12428 0.12598 0.13771 Eigenvalues --- 0.14206 0.14383 0.14523 0.14617 0.14916 Eigenvalues --- 0.15103 0.15282 0.15409 0.15518 0.16101 Eigenvalues --- 0.17265 0.18064 0.18191 0.18821 0.20899 Eigenvalues --- 0.21108 0.22478 0.23878 0.25963 0.26147 Eigenvalues --- 0.26281 0.26378 0.26822 0.27632 0.28318 Eigenvalues --- 0.29664 0.31495 0.32686 0.32755 0.32920 Eigenvalues --- 0.33539 0.33586 0.33636 0.33660 0.33732 Eigenvalues --- 0.33845 0.33897 0.33919 0.33989 0.34022 Eigenvalues --- 0.34104 0.34165 0.34460 0.34669 0.34770 Eigenvalues --- 0.34948 0.36329 0.38222 0.38408 0.38897 Eigenvalues --- 0.43489 0.51880 0.535871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D91 D96 1 0.60942 -0.57367 0.17332 -0.14355 0.13799 D101 D97 D100 R33 D92 1 -0.13763 0.12468 -0.11945 -0.11850 0.10956 RFO step: Lambda0=5.749115969D-06 Lambda=-7.01778616D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05298231 RMS(Int)= 0.00103773 Iteration 2 RMS(Cart)= 0.00279764 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00001484 RMS(Int)= 0.00002720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87253 -0.00135 0.00000 0.00055 0.00053 2.87307 R2 2.86682 0.00044 0.00000 0.00451 0.00449 2.87132 R3 2.45339 -0.00016 0.00000 -0.00231 -0.00231 2.45109 R4 2.91000 -0.00014 0.00000 -0.00011 -0.00011 2.90989 R5 2.92138 0.00004 0.00000 -0.00094 -0.00094 2.92043 R6 2.89951 -0.00010 0.00000 0.00019 0.00019 2.89970 R7 2.06888 0.00018 0.00000 0.00034 0.00034 2.06922 R8 2.06563 0.00003 0.00000 0.00001 0.00001 2.06563 R9 2.88704 0.00000 0.00000 -0.00053 -0.00052 2.88653 R10 2.06546 0.00001 0.00000 -0.00004 -0.00004 2.06542 R11 2.06702 0.00001 0.00000 -0.00004 -0.00004 2.06698 R12 2.88738 0.00011 0.00000 -0.00076 -0.00074 2.88664 R13 2.06349 0.00000 0.00000 -0.00019 -0.00019 2.06330 R14 2.05598 -0.00006 0.00000 -0.00017 -0.00017 2.05582 R15 2.06292 -0.00001 0.00000 0.00005 0.00005 2.06297 R16 2.06217 0.00004 0.00000 -0.00024 -0.00024 2.06193 R17 2.05995 0.00008 0.00000 0.00013 0.00013 2.06008 R18 2.06590 -0.00009 0.00000 -0.00210 -0.00210 2.06379 R19 2.90977 0.00000 0.00000 -0.00077 -0.00077 2.90899 R20 2.92177 0.00009 0.00000 0.00043 0.00043 2.92219 R21 2.89888 -0.00009 0.00000 -0.00055 -0.00055 2.89833 R22 2.06927 0.00004 0.00000 0.00005 0.00005 2.06932 R23 2.06582 0.00002 0.00000 0.00003 0.00003 2.06585 R24 2.06340 -0.00001 0.00000 -0.00019 -0.00019 2.06321 R25 2.05690 0.00001 0.00000 0.00023 0.00023 2.05713 R26 2.06291 0.00001 0.00000 0.00000 0.00000 2.06291 R27 2.06278 -0.00003 0.00000 -0.00019 -0.00019 2.06259 R28 2.06069 -0.00016 0.00000 -0.00049 -0.00049 2.06020 R29 2.05961 -0.00005 0.00000 -0.00006 -0.00006 2.05956 R30 2.13075 -0.00090 0.00000 0.00881 0.00881 2.13956 R31 2.70248 0.00000 0.00000 0.00007 0.00007 2.70254 R32 2.06143 0.00000 0.00000 -0.00005 -0.00005 2.06139 R33 2.51300 0.00093 0.00000 0.00344 0.00344 2.51644 R34 2.81150 -0.00008 0.00000 0.00017 0.00017 2.81168 R35 1.83179 0.00025 0.00000 -0.00070 -0.00070 1.83109 R36 2.06000 0.00002 0.00000 -0.00036 -0.00036 2.05965 R37 2.07575 0.00009 0.00000 0.00025 0.00025 2.07600 R38 2.05894 -0.00019 0.00000 -0.00033 -0.00033 2.05861 A1 2.16558 0.00029 0.00000 0.00373 0.00364 2.16922 A2 1.99524 -0.00052 0.00000 0.00091 0.00094 1.99619 A3 2.00583 0.00056 0.00000 -0.00136 -0.00134 2.00449 A4 1.89628 0.00003 0.00000 0.00069 0.00066 1.89694 A5 1.89897 0.00048 0.00000 0.00038 0.00039 1.89936 A6 1.91206 -0.00097 0.00000 -0.00484 -0.00483 1.90723 A7 1.95212 -0.00012 0.00000 0.00134 0.00134 1.95347 A8 1.91585 0.00002 0.00000 0.00014 0.00015 1.91599 A9 1.88829 0.00053 0.00000 0.00213 0.00212 1.89040 A10 1.89922 -0.00018 0.00000 -0.00182 -0.00181 1.89741 A11 1.87480 -0.00016 0.00000 -0.00012 -0.00011 1.87469 A12 1.98600 0.00022 0.00000 0.00111 0.00108 1.98708 A13 1.86349 0.00011 0.00000 0.00055 0.00054 1.86404 A14 1.89595 -0.00014 0.00000 -0.00119 -0.00118 1.89476 A15 1.94018 0.00015 0.00000 0.00139 0.00141 1.94159 A16 1.90860 0.00017 0.00000 0.00044 0.00044 1.90904 A17 1.93912 0.00011 0.00000 0.00118 0.00118 1.94029 A18 1.91162 -0.00044 0.00000 -0.00388 -0.00389 1.90773 A19 1.85465 -0.00006 0.00000 0.00076 0.00076 1.85541 A20 1.90945 -0.00003 0.00000 -0.00033 -0.00033 1.90912 A21 1.93937 0.00027 0.00000 0.00197 0.00197 1.94134 A22 1.89589 -0.00012 0.00000 -0.00039 -0.00039 1.89550 A23 1.96690 0.00014 0.00000 0.00029 0.00029 1.96719 A24 1.92833 -0.00001 0.00000 -0.00053 -0.00053 1.92781 A25 1.88230 0.00000 0.00000 0.00088 0.00088 1.88318 A26 1.89115 0.00003 0.00000 0.00049 0.00049 1.89164 A27 1.89733 -0.00005 0.00000 -0.00069 -0.00069 1.89664 A28 1.88965 0.00027 0.00000 0.00401 0.00401 1.89366 A29 1.95863 0.00002 0.00000 -0.00093 -0.00093 1.95770 A30 1.95825 -0.00096 0.00000 -0.00532 -0.00532 1.95293 A31 1.87700 -0.00005 0.00000 -0.00322 -0.00322 1.87378 A32 1.85886 0.00054 0.00000 0.00231 0.00232 1.86118 A33 1.91668 0.00024 0.00000 0.00340 0.00340 1.92008 A34 1.89310 -0.00015 0.00000 0.00183 0.00179 1.89489 A35 1.90648 0.00005 0.00000 -0.00232 -0.00231 1.90417 A36 1.90724 0.00021 0.00000 0.00094 0.00095 1.90819 A37 1.95282 -0.00003 0.00000 -0.00122 -0.00121 1.95161 A38 1.91137 0.00008 0.00000 0.00117 0.00119 1.91256 A39 1.89248 -0.00016 0.00000 -0.00037 -0.00038 1.89210 A40 1.98974 0.00012 0.00000 0.00006 0.00002 1.98976 A41 1.90001 -0.00009 0.00000 -0.00128 -0.00126 1.89875 A42 1.93730 0.00002 0.00000 0.00157 0.00157 1.93888 A43 1.89474 -0.00004 0.00000 0.00028 0.00029 1.89502 A44 1.87281 -0.00003 0.00000 -0.00042 -0.00041 1.87240 A45 1.86480 0.00002 0.00000 -0.00023 -0.00023 1.86457 A46 1.89325 -0.00006 0.00000 -0.00081 -0.00081 1.89244 A47 1.97020 0.00010 0.00000 0.00046 0.00046 1.97066 A48 1.92974 0.00004 0.00000 0.00071 0.00071 1.93045 A49 1.88084 -0.00004 0.00000 -0.00051 -0.00051 1.88033 A50 1.88920 0.00000 0.00000 0.00016 0.00017 1.88936 A51 1.89839 -0.00004 0.00000 -0.00006 -0.00006 1.89833 A52 1.88793 0.00007 0.00000 0.00096 0.00096 1.88889 A53 1.94988 -0.00018 0.00000 -0.00212 -0.00212 1.94775 A54 1.94210 0.00007 0.00000 0.00007 0.00007 1.94217 A55 1.87518 0.00001 0.00000 -0.00132 -0.00132 1.87386 A56 1.89073 -0.00002 0.00000 0.00163 0.00163 1.89236 A57 1.91564 0.00006 0.00000 0.00085 0.00084 1.91648 A58 1.97962 -0.00328 0.00000 -0.00029 -0.00029 1.97933 A59 1.66103 -0.00019 0.00000 0.00108 0.00107 1.66210 A60 1.73956 -0.00052 0.00000 0.00524 0.00524 1.74480 A61 1.81001 0.00054 0.00000 0.00278 0.00280 1.81281 A62 2.03138 -0.00030 0.00000 -0.00001 -0.00009 2.03130 A63 2.07706 0.00034 0.00000 0.00150 0.00162 2.07868 A64 2.03400 0.00004 0.00000 -0.00636 -0.00644 2.02757 A65 1.95436 0.00073 0.00000 0.01072 0.01072 1.96509 A66 1.93336 -0.00002 0.00000 -0.00244 -0.00244 1.93092 A67 1.87989 -0.00020 0.00000 -0.00187 -0.00187 1.87803 A68 1.95324 0.00018 0.00000 0.00326 0.00326 1.95650 A69 1.88088 0.00002 0.00000 0.00236 0.00235 1.88324 A70 1.92514 0.00003 0.00000 0.00148 0.00148 1.92662 A71 1.88874 -0.00003 0.00000 -0.00292 -0.00291 1.88583 A72 3.25252 0.00531 0.00000 0.05144 0.05143 3.30395 A73 3.62420 0.00011 0.00000 0.05547 0.05549 3.67968 D1 0.69411 -0.00031 0.00000 -0.01971 -0.01972 0.67439 D2 -1.43508 -0.00048 0.00000 -0.02199 -0.02200 -1.45708 D3 2.78700 -0.00085 0.00000 -0.02200 -0.02200 2.76500 D4 -2.97494 0.00053 0.00000 -0.01336 -0.01336 -2.98829 D5 1.17906 0.00036 0.00000 -0.01565 -0.01564 1.16342 D6 -0.88204 -0.00001 0.00000 -0.01565 -0.01565 -0.89769 D7 -0.69329 0.00041 0.00000 0.01972 0.01973 -0.67356 D8 1.43940 0.00032 0.00000 0.01794 0.01795 1.45734 D9 -2.77603 0.00028 0.00000 0.01668 0.01669 -2.75934 D10 2.97859 -0.00014 0.00000 0.01272 0.01273 2.99132 D11 -1.17191 -0.00024 0.00000 0.01094 0.01094 -1.16097 D12 0.89585 -0.00028 0.00000 0.00968 0.00968 0.90553 D13 1.83343 -0.00410 0.00000 -0.02889 -0.02887 1.80456 D14 -1.78584 -0.00338 0.00000 -0.02161 -0.02163 -1.80747 D15 1.29288 -0.00033 0.00000 0.00133 0.00133 1.29421 D16 -2.97901 -0.00038 0.00000 0.00098 0.00098 -2.97803 D17 -0.82365 -0.00016 0.00000 0.00342 0.00343 -0.82022 D18 -2.89381 0.00022 0.00000 0.00309 0.00308 -2.89072 D19 -0.88251 0.00016 0.00000 0.00274 0.00274 -0.87977 D20 1.27285 0.00038 0.00000 0.00518 0.00519 1.27803 D21 -0.79766 0.00082 0.00000 0.00672 0.00672 -0.79093 D22 1.21364 0.00077 0.00000 0.00637 0.00638 1.22001 D23 -2.91419 0.00099 0.00000 0.00882 0.00882 -2.90536 D24 -3.06687 0.00040 0.00000 -0.03187 -0.03188 -3.09875 D25 1.13167 0.00039 0.00000 -0.03289 -0.03291 1.09876 D26 -0.99466 0.00036 0.00000 -0.03182 -0.03183 -1.02650 D27 1.12139 0.00011 0.00000 -0.03381 -0.03380 1.08760 D28 -0.96325 0.00011 0.00000 -0.03484 -0.03483 -0.99808 D29 -3.08959 0.00008 0.00000 -0.03377 -0.03375 -3.12334 D30 -0.99081 -0.00019 0.00000 -0.03624 -0.03624 -1.02705 D31 -3.07546 -0.00020 0.00000 -0.03726 -0.03726 -3.11272 D32 1.08139 -0.00023 0.00000 -0.03619 -0.03619 1.04520 D33 3.01297 0.00058 0.00000 -0.05948 -0.05947 2.95350 D34 0.94405 0.00045 0.00000 -0.05753 -0.05752 0.88654 D35 -1.22386 0.00085 0.00000 -0.05722 -0.05722 -1.28107 D36 -1.18934 0.00004 0.00000 -0.06151 -0.06152 -1.25086 D37 3.02493 -0.00009 0.00000 -0.05956 -0.05957 2.96537 D38 0.85702 0.00032 0.00000 -0.05925 -0.05926 0.79776 D39 0.94522 0.00024 0.00000 -0.05844 -0.05843 0.88679 D40 -1.12369 0.00011 0.00000 -0.05648 -0.05648 -1.18017 D41 2.99159 0.00052 0.00000 -0.05618 -0.05618 2.93541 D42 3.12393 -0.00007 0.00000 0.00607 0.00607 3.13000 D43 -1.11750 0.00002 0.00000 0.00796 0.00796 -1.10954 D44 1.03162 0.00013 0.00000 0.00857 0.00856 1.04019 D45 1.00558 0.00011 0.00000 0.00852 0.00852 1.01410 D46 3.04733 0.00021 0.00000 0.01041 0.01042 3.05775 D47 -1.08673 0.00032 0.00000 0.01102 0.01102 -1.07571 D48 -1.03988 -0.00002 0.00000 0.00777 0.00777 -1.03211 D49 1.00188 0.00008 0.00000 0.00966 0.00967 1.01154 D50 -3.13218 0.00019 0.00000 0.01027 0.01027 -3.12192 D51 -1.03430 -0.00001 0.00000 -0.00739 -0.00737 -1.04168 D52 1.08375 -0.00004 0.00000 -0.00792 -0.00791 1.07584 D53 3.13160 -0.00007 0.00000 -0.00806 -0.00805 3.12355 D54 -3.12608 0.00008 0.00000 -0.00536 -0.00535 -3.13143 D55 -1.00803 0.00004 0.00000 -0.00588 -0.00589 -1.01391 D56 1.03982 0.00001 0.00000 -0.00602 -0.00602 1.03380 D57 1.11468 0.00001 0.00000 -0.00725 -0.00725 1.10743 D58 -3.05045 -0.00003 0.00000 -0.00778 -0.00778 -3.05824 D59 -1.00261 -0.00005 0.00000 -0.00792 -0.00792 -1.01053 D60 0.82536 -0.00020 0.00000 -0.00482 -0.00482 0.82054 D61 -1.29561 -0.00013 0.00000 -0.00343 -0.00343 -1.29904 D62 2.97805 -0.00012 0.00000 -0.00309 -0.00309 2.97496 D63 -1.27882 -0.00015 0.00000 -0.00238 -0.00238 -1.28120 D64 2.88339 -0.00008 0.00000 -0.00099 -0.00098 2.88241 D65 0.87387 -0.00006 0.00000 -0.00064 -0.00064 0.87323 D66 2.90551 0.00002 0.00000 -0.00192 -0.00192 2.90359 D67 0.78453 0.00008 0.00000 -0.00053 -0.00052 0.78401 D68 -1.22499 0.00010 0.00000 -0.00018 -0.00018 -1.22517 D69 3.00434 0.00011 0.00000 0.00762 0.00763 3.01197 D70 -1.19575 0.00008 0.00000 0.00673 0.00674 -1.18901 D71 0.93530 0.00013 0.00000 0.00750 0.00751 0.94281 D72 -1.18247 -0.00006 0.00000 0.00758 0.00757 -1.17490 D73 0.90063 -0.00008 0.00000 0.00669 0.00668 0.90731 D74 3.03167 -0.00004 0.00000 0.00746 0.00745 3.03912 D75 0.92739 -0.00008 0.00000 0.00803 0.00803 0.93542 D76 3.01049 -0.00011 0.00000 0.00714 0.00714 3.01763 D77 -1.14165 -0.00006 0.00000 0.00791 0.00791 -1.13374 D78 -3.08756 -0.00036 0.00000 0.03397 0.03396 -3.05360 D79 -1.02716 -0.00041 0.00000 0.03172 0.03171 -0.99545 D80 1.12073 -0.00042 0.00000 0.03133 0.03132 1.15205 D81 1.12422 -0.00036 0.00000 0.03050 0.03051 1.15473 D82 -3.09856 -0.00041 0.00000 0.02824 0.02825 -3.07031 D83 -0.95067 -0.00042 0.00000 0.02786 0.02786 -0.92280 D84 -1.01109 -0.00027 0.00000 0.03150 0.03150 -0.97959 D85 1.04932 -0.00032 0.00000 0.02924 0.02924 1.07856 D86 -3.08598 -0.00033 0.00000 0.02886 0.02886 -3.05712 D87 -1.97039 -0.00019 0.00000 -0.00008 -0.00030 -1.97069 D88 0.07285 -0.00091 0.00000 -0.00336 -0.00337 0.06948 D89 2.14521 -0.00058 0.00000 -0.00812 -0.00789 2.13732 D90 -1.54991 0.00039 0.00000 -0.01007 -0.01008 -1.55999 D91 0.20857 -0.00019 0.00000 -0.00602 -0.00605 0.20252 D92 2.80089 0.00005 0.00000 -0.01412 -0.01409 2.78679 D93 0.90153 0.00027 0.00000 0.05481 0.05484 0.95636 D94 2.95452 0.00016 0.00000 0.05518 0.05521 3.00973 D95 -1.25474 0.00011 0.00000 0.05232 0.05236 -1.20238 D96 -0.91296 0.00003 0.00000 0.05116 0.05114 -0.86182 D97 1.14004 -0.00008 0.00000 0.05153 0.05151 1.19155 D98 -3.06922 -0.00013 0.00000 0.04868 0.04865 -3.02056 D99 2.79284 -0.00001 0.00000 0.06007 0.06006 2.85289 D100 -1.43735 -0.00011 0.00000 0.06044 0.06043 -1.37692 D101 0.63657 -0.00016 0.00000 0.05758 0.05758 0.69415 Item Value Threshold Converged? Maximum Force 0.005315 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.183574 0.001800 NO RMS Displacement 0.053768 0.001200 NO Predicted change in Energy=-5.426085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.270246 -0.122731 -0.260195 2 6 0 2.396750 -1.139795 -0.170368 3 6 0 3.463310 -0.609758 0.805668 4 1 0 3.083469 -0.707401 1.828006 5 1 0 4.333382 -1.266827 0.727766 6 6 0 3.848287 0.849061 0.567237 7 1 0 4.596972 1.151621 1.303796 8 1 0 4.312846 0.979649 -0.414357 9 6 0 2.973540 -1.371368 -1.585299 10 1 0 3.752223 -2.134240 -1.523477 11 1 0 3.417885 -0.473693 -2.009851 12 1 0 2.194296 -1.728794 -2.261155 13 6 0 1.836636 -2.471824 0.345890 14 1 0 2.602312 -3.239647 0.224487 15 1 0 0.960084 -2.794857 -0.216008 16 1 0 1.602561 -2.429425 1.411780 17 6 0 1.474984 1.382823 -0.268724 18 6 0 2.608292 1.729013 0.713840 19 1 0 2.225976 1.632363 1.735406 20 1 0 2.854839 2.783819 0.566584 21 6 0 1.802989 1.840747 -1.708843 22 1 0 1.816704 2.932272 -1.729252 23 1 0 2.774110 1.490402 -2.054097 24 1 0 1.036965 1.495348 -2.405688 25 6 0 0.180017 2.073828 0.176136 26 1 0 0.317149 3.152132 0.077293 27 1 0 -0.662247 1.793582 -0.456808 28 1 0 -0.050127 1.849901 1.217629 29 8 0 0.227888 -0.534760 -0.912944 30 1 0 -0.636132 -0.827327 -0.242295 31 6 0 -1.388672 -1.114397 0.939454 32 1 0 -1.414313 -2.193415 0.781368 33 8 0 -0.540621 -0.672028 1.865948 34 1 0 0.078862 -1.356346 2.160663 35 6 0 -2.639511 -0.327673 0.765563 36 1 0 -3.120670 -0.575411 -0.180500 37 1 0 -3.324642 -0.609350 1.576803 38 1 0 -2.461459 0.745035 0.831313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520361 0.000000 3 C 2.486521 1.539849 0.000000 4 H 2.826693 2.156860 1.094984 0.000000 5 H 3.415820 2.138534 1.093085 1.756636 0.000000 6 C 2.876685 2.570324 1.527484 2.144075 2.176711 7 H 3.890648 3.502102 2.153085 2.453864 2.500036 8 H 3.239818 2.867577 2.176324 3.063609 2.520222 9 C 2.493232 1.545427 2.556687 3.479021 2.685213 10 H 3.435442 2.158039 2.798648 3.703449 2.481581 11 H 2.792279 2.206832 2.819170 3.859481 2.993617 12 H 2.727113 2.181582 3.502576 4.307564 3.704423 13 C 2.491259 1.534454 2.514906 2.620009 2.798497 14 H 3.424103 2.146520 2.827615 3.035631 2.672436 15 H 2.690429 2.192105 3.476294 3.611680 3.821613 16 H 2.868234 2.190222 2.672255 2.309047 3.045800 17 C 1.519435 2.687550 3.012995 3.369353 4.022944 18 C 2.483559 3.009424 2.491855 2.720895 3.457049 19 H 2.824216 3.368382 2.724430 2.493665 3.723145 20 H 3.412115 4.018418 3.455975 3.719149 4.315067 21 C 2.497527 3.406330 3.883865 4.543345 4.690093 22 H 3.433626 4.398670 4.656512 5.244616 5.477503 23 H 2.842867 3.257111 3.614405 4.471775 4.215733 24 H 2.697358 3.713441 4.542183 5.192730 5.321138 25 C 2.490754 3.919355 4.286952 4.346716 5.358612 26 H 3.427392 4.775637 4.957890 5.060980 6.006700 27 H 2.728634 4.247848 4.938635 5.050314 5.977092 28 H 2.796180 4.105121 4.308581 4.090449 5.400844 29 O 1.297059 2.370959 3.664316 3.961938 4.481399 30 H 2.032500 3.049784 4.236861 4.258634 5.082347 31 C 3.080975 3.944841 4.879989 4.577686 5.727997 32 H 3.546751 4.066954 5.128330 4.851157 5.822151 33 O 2.846305 3.604655 4.142407 3.624461 5.040353 34 H 2.966775 3.294420 3.721277 3.091837 4.490229 35 C 4.047269 5.186466 6.109469 5.833136 7.035957 36 H 4.414909 5.546220 6.657515 6.522489 7.540949 37 H 4.972360 6.005689 6.831614 6.413783 7.732948 38 H 3.983720 5.306424 6.077747 5.818005 7.087184 6 7 8 9 10 6 C 0.000000 7 H 1.092974 0.000000 8 H 1.093799 1.749958 0.000000 9 C 3.213861 4.165078 2.948242 0.000000 10 H 3.644228 4.416328 3.352722 1.091853 0.000000 11 H 2.928533 3.874551 2.336399 1.087891 1.762316 12 H 4.169031 5.174796 3.903150 1.091675 1.770789 13 C 3.888959 4.654717 4.315351 2.496606 2.697770 14 H 4.288060 4.942349 4.597446 2.627471 2.366346 15 H 4.715222 5.577763 5.052450 2.820511 3.153083 16 H 4.062635 4.669266 4.722521 3.461437 3.650193 17 C 2.572217 3.503296 2.870056 3.400678 4.373780 18 C 1.527546 2.153202 2.177127 3.877088 4.608567 19 H 2.147108 2.457442 3.066357 4.539640 5.209323 20 H 2.174909 2.498515 2.518543 4.680841 5.418575 21 C 3.216710 4.166201 2.952383 3.420984 4.431071 22 H 3.706880 4.483301 3.431095 4.458734 5.427534 23 H 2.904577 3.835759 2.305933 2.906764 3.791609 24 H 4.142403 5.152870 3.868170 3.555477 4.617881 25 C 3.887058 4.650976 4.315807 4.772400 5.775567 26 H 4.244186 4.880906 4.574604 5.502970 6.504454 27 H 4.720774 5.583120 5.041413 4.950692 6.004425 28 H 4.077048 4.700058 4.738803 5.232164 6.151821 29 O 4.148877 5.181381 4.385078 2.947978 3.918166 30 H 4.855474 5.804482 5.271352 3.889649 4.754693 31 C 5.605305 6.410578 6.222953 5.046712 5.790933 32 H 6.082554 6.899112 6.655708 5.052734 5.657641 33 O 4.823160 5.480563 5.611058 4.974888 5.661694 34 H 4.648805 5.238076 5.478524 4.734091 5.260379 35 C 6.596632 7.405721 7.171930 6.174317 7.025500 36 H 7.152244 8.046600 7.598030 6.304475 7.174273 37 H 7.388985 8.119577 8.051141 7.088488 7.875217 38 H 6.316126 7.085901 6.891875 6.313349 7.241899 11 12 13 14 15 11 H 0.000000 12 H 1.770763 0.000000 13 C 3.470214 2.734354 0.000000 14 H 3.648002 2.937272 1.091124 0.000000 15 H 3.827069 2.615797 1.090148 1.757495 0.000000 16 H 4.339106 3.785694 1.092113 1.750894 1.787739 17 C 3.202037 3.764220 3.920057 4.783446 4.209621 18 C 3.595254 4.580220 4.286942 4.992704 4.903734 19 H 4.459043 5.222153 4.350482 5.114782 5.001077 20 H 4.191232 5.366200 5.357912 6.038455 5.943413 21 C 2.838156 3.633151 4.777167 5.494277 4.942455 22 H 3.774005 4.706488 5.788857 6.521262 5.985291 23 H 2.067384 3.277542 4.726312 5.253078 5.003270 24 H 3.114898 3.428614 4.893782 5.638112 4.817308 25 C 4.663924 4.945466 4.841090 5.839766 4.946349 26 H 5.207431 5.728478 5.831797 6.789586 5.988828 27 H 4.919345 4.880844 5.008236 6.037790 4.872752 28 H 5.276629 5.472332 4.795530 5.824540 4.964837 29 O 3.373872 2.666486 2.815129 3.774660 2.475857 30 H 4.436706 3.591623 3.027361 4.065058 2.533726 31 C 5.675552 4.843453 3.549301 4.577753 3.110577 32 H 5.839390 4.742876 3.291781 4.187839 2.644664 33 O 5.543548 5.062559 3.346818 4.377795 3.330624 34 H 5.414918 4.915918 2.761786 3.696404 2.914520 35 C 6.664555 5.872806 4.980904 6.020720 4.472981 36 H 6.790403 5.823082 5.333700 6.325717 4.645401 37 H 7.638335 6.814818 5.623411 6.623897 5.133175 38 H 6.642604 6.112220 5.390495 6.472071 5.033355 16 17 18 19 20 16 H 0.000000 17 C 4.168165 0.000000 18 C 4.334884 1.539373 0.000000 19 H 4.122075 2.154715 1.095035 0.000000 20 H 5.427749 2.136476 1.093199 1.757117 0.000000 21 C 5.292714 1.546358 2.555463 3.476376 2.678310 22 H 6.217695 2.156550 2.836044 3.723052 2.524010 23 H 5.361891 2.210624 2.783147 3.831571 2.923596 24 H 5.504252 2.184293 3.500732 4.310589 3.714731 25 C 4.881570 1.533730 2.510885 2.610012 2.794854 26 H 5.881064 2.142607 2.771244 2.950026 2.610542 27 H 5.143419 2.184457 3.474336 3.629549 3.794442 28 H 4.591481 2.180222 2.708433 2.344368 3.120078 29 O 3.299063 2.376424 3.665709 3.962642 4.483619 30 H 3.211608 3.056513 4.239736 4.260638 5.087390 31 C 3.301494 3.987020 4.910357 4.609112 5.774297 32 H 3.091059 4.715952 5.618839 5.366420 6.560841 33 O 2.808547 3.583560 4.124076 3.602960 5.016011 34 H 2.008477 3.918434 4.243908 3.704501 5.233364 35 C 4.778088 4.574343 5.636672 5.334351 6.317346 36 H 5.318048 4.996248 6.239489 6.093569 6.895597 37 H 5.255210 5.514629 6.435243 5.988305 7.121806 38 H 5.189449 4.136718 5.165693 4.855592 5.699977 21 22 23 24 25 21 C 0.000000 22 H 1.091803 0.000000 23 H 1.088585 1.761005 0.000000 24 H 1.091643 1.769268 1.772375 0.000000 25 C 2.498302 2.654463 3.470395 2.781153 0.000000 26 H 2.667908 2.358094 3.652510 3.070548 1.091474 27 H 2.765358 3.010138 3.801553 2.602768 1.090213 28 H 3.463865 3.652491 4.337020 3.799460 1.089870 29 O 2.959295 3.900129 3.447718 2.646550 2.827210 30 H 3.901114 4.728851 4.503803 3.588083 3.042677 31 C 5.092450 5.811365 5.751094 4.887173 3.634311 32 H 5.729454 6.558609 6.257257 5.456470 4.595384 33 O 4.958395 5.610119 5.570485 5.043131 3.303712 34 H 5.307268 6.045145 5.756088 5.468243 3.964174 35 C 5.528159 6.058812 6.368923 5.186205 3.750250 36 H 5.693511 6.251411 6.521226 5.150285 4.247374 37 H 6.564377 7.064456 7.401836 6.270056 4.630761 38 H 5.083157 5.444555 6.024313 4.824947 3.028587 26 27 28 29 30 26 H 0.000000 27 H 1.757879 0.000000 28 H 1.769481 1.783704 0.000000 29 O 3.818600 2.534083 3.209866 0.000000 30 H 4.104507 2.629802 3.105210 1.132209 0.000000 31 C 4.675085 3.306597 3.264375 2.525990 1.430125 32 H 5.662910 4.242031 4.289490 2.884208 1.876073 33 O 4.308046 3.389576 2.649722 2.886467 2.116113 34 H 4.972282 4.162024 3.344543 3.185008 2.562282 35 C 4.617857 3.146981 3.413371 3.329001 2.297599 36 H 5.077365 3.425247 4.155133 3.427969 2.498041 37 H 5.446093 4.122863 4.110885 4.338764 3.253416 38 H 3.752775 2.448646 2.680390 3.451506 2.637569 31 32 33 34 35 31 C 0.000000 32 H 1.090838 0.000000 33 O 1.331643 2.062588 0.000000 34 H 1.924460 2.198342 0.968972 0.000000 35 C 1.487875 2.232119 2.394738 3.223976 0.000000 36 H 2.131812 2.540627 3.294532 4.040781 1.089919 37 H 2.099826 2.606019 2.799698 3.533092 1.098570 38 H 2.149431 3.119855 2.601568 3.554743 1.089371 36 37 38 36 H 0.000000 37 H 1.769426 0.000000 38 H 1.789386 1.770650 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8836880 0.5509794 0.4537324 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1081.8119688218 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -638.734403534 A.U. after 12 cycles Convg = 0.3576D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000230784 -0.000270810 -0.000740978 2 6 0.000107796 0.000427889 0.000015220 3 6 0.000316287 -0.000115007 -0.000137820 4 1 0.000212230 -0.000146149 -0.000008789 5 1 0.000018009 0.000047434 -0.000078680 6 6 -0.000136438 -0.000029842 0.000146001 7 1 0.000024115 -0.000039683 -0.000018764 8 1 -0.000007055 -0.000016642 -0.000015377 9 6 -0.000436202 -0.000034616 -0.000160771 10 1 -0.000135354 -0.000149204 -0.000075032 11 1 0.000147824 0.000063983 0.000090222 12 1 0.000002770 0.000243181 -0.000087483 13 6 0.000050576 -0.000194870 -0.000435407 14 1 0.000074915 0.000025700 0.000675849 15 1 0.000488139 -0.000425256 -0.000359902 16 1 -0.000471216 -0.000070240 0.000594533 17 6 0.000108804 -0.000049480 0.000308480 18 6 0.000106325 0.000443357 -0.000194578 19 1 -0.000012168 0.000042415 -0.000011851 20 1 0.000041074 -0.000009283 -0.000017051 21 6 -0.000200574 -0.000525324 -0.000137881 22 1 -0.000003007 0.000007527 0.000032011 23 1 0.000049426 -0.000092885 0.000020531 24 1 0.000025667 0.000004291 0.000026652 25 6 -0.000232589 -0.000457252 -0.000095860 26 1 0.000222924 -0.000005357 0.000859767 27 1 -0.000105978 0.000436692 -0.000271953 28 1 -0.000689947 -0.000740330 0.000092926 29 8 -0.000701376 0.000479100 -0.000003863 30 1 0.000946385 0.000393069 0.001422797 31 6 0.000650540 -0.000124312 0.000617768 32 1 0.000197035 -0.000032384 0.000250626 33 8 -0.000424986 0.001452303 -0.000964569 34 1 -0.000154052 -0.000613943 -0.000680191 35 6 -0.000397834 -0.000364918 -0.000545995 36 1 0.000000134 0.000222369 -0.000023632 37 1 -0.000103229 -0.000002077 -0.000082262 38 1 0.000190246 0.000220554 -0.000004694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452303 RMS 0.000373830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003420834 RMS 0.000503346 Search for a saddle point. Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.03444 -0.00187 0.00156 0.00230 0.00310 Eigenvalues --- 0.00371 0.00436 0.00568 0.00678 0.00855 Eigenvalues --- 0.00911 0.00957 0.01559 0.02244 0.02364 Eigenvalues --- 0.03486 0.03633 0.03830 0.03833 0.03935 Eigenvalues --- 0.04022 0.04239 0.04300 0.04337 0.04366 Eigenvalues --- 0.04399 0.04470 0.04539 0.04573 0.04613 Eigenvalues --- 0.04643 0.04733 0.04756 0.04793 0.05532 Eigenvalues --- 0.05803 0.05865 0.06453 0.06716 0.07078 Eigenvalues --- 0.07381 0.07875 0.08195 0.08638 0.10148 Eigenvalues --- 0.10471 0.10734 0.11677 0.11824 0.11899 Eigenvalues --- 0.12163 0.12306 0.12475 0.12607 0.13791 Eigenvalues --- 0.14207 0.14388 0.14523 0.14619 0.14920 Eigenvalues --- 0.15120 0.15282 0.15426 0.15521 0.16404 Eigenvalues --- 0.17270 0.18075 0.18195 0.18827 0.20905 Eigenvalues --- 0.21454 0.22481 0.23891 0.25962 0.26154 Eigenvalues --- 0.26281 0.26386 0.26829 0.27634 0.28337 Eigenvalues --- 0.29671 0.31498 0.32686 0.32755 0.32920 Eigenvalues --- 0.33539 0.33589 0.33637 0.33660 0.33742 Eigenvalues --- 0.33845 0.33897 0.33919 0.33991 0.34023 Eigenvalues --- 0.34106 0.34166 0.34472 0.34669 0.34771 Eigenvalues --- 0.34949 0.36537 0.38224 0.38410 0.38898 Eigenvalues --- 0.43501 0.51883 0.535991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.60954 -0.57404 0.17347 -0.14427 -0.14344 D96 D100 R33 D97 D99 1 0.13095 -0.12633 -0.11851 0.11747 -0.11285 RFO step: Lambda0=2.937380761D-07 Lambda=-1.99759532D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02703877 RMS(Int)= 0.00060600 Iteration 2 RMS(Cart)= 0.00068844 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87307 0.00034 0.00000 -0.00242 -0.00242 2.87065 R2 2.87132 -0.00129 0.00000 -0.00092 -0.00092 2.87039 R3 2.45109 -0.00073 0.00000 0.00018 0.00018 2.45126 R4 2.90989 0.00010 0.00000 0.00001 0.00001 2.90990 R5 2.92043 0.00002 0.00000 0.00011 0.00011 2.92054 R6 2.89970 0.00069 0.00000 -0.00082 -0.00082 2.89888 R7 2.06922 -0.00007 0.00000 0.00015 0.00015 2.06937 R8 2.06563 -0.00001 0.00000 -0.00001 -0.00001 2.06562 R9 2.88653 0.00015 0.00000 0.00010 0.00010 2.88663 R10 2.06542 -0.00001 0.00000 0.00003 0.00003 2.06545 R11 2.06698 0.00002 0.00000 0.00004 0.00004 2.06702 R12 2.88664 0.00008 0.00000 -0.00012 -0.00012 2.88652 R13 2.06330 0.00001 0.00000 0.00019 0.00019 2.06349 R14 2.05582 0.00007 0.00000 0.00030 0.00030 2.05611 R15 2.06297 -0.00003 0.00000 -0.00012 -0.00012 2.06285 R16 2.06193 -0.00004 0.00000 0.00005 0.00005 2.06198 R17 2.06008 -0.00009 0.00000 0.00018 0.00018 2.06026 R18 2.06379 0.00069 0.00000 -0.00102 -0.00102 2.06278 R19 2.90899 0.00009 0.00000 0.00015 0.00015 2.90914 R20 2.92219 -0.00013 0.00000 -0.00003 -0.00003 2.92216 R21 2.89833 0.00050 0.00000 -0.00033 -0.00033 2.89800 R22 2.06932 -0.00002 0.00000 0.00007 0.00007 2.06939 R23 2.06585 0.00001 0.00000 -0.00004 -0.00004 2.06581 R24 2.06321 0.00000 0.00000 0.00013 0.00013 2.06333 R25 2.05713 0.00007 0.00000 0.00010 0.00010 2.05722 R26 2.06291 -0.00002 0.00000 -0.00003 -0.00003 2.06288 R27 2.06259 -0.00006 0.00000 0.00014 0.00014 2.06272 R28 2.06020 0.00013 0.00000 0.00018 0.00018 2.06038 R29 2.05956 0.00038 0.00000 -0.00020 -0.00020 2.05936 R30 2.13956 -0.00096 0.00000 0.00000 0.00000 2.13957 R31 2.70254 -0.00139 0.00000 0.00136 0.00136 2.70390 R32 2.06139 -0.00001 0.00000 -0.00006 -0.00006 2.06132 R33 2.51644 -0.00121 0.00000 0.00031 0.00031 2.51675 R34 2.81168 0.00048 0.00000 -0.00058 -0.00058 2.81110 R35 1.83109 0.00013 0.00000 -0.00024 -0.00024 1.83085 R36 2.05965 -0.00004 0.00000 0.00050 0.00050 2.06015 R37 2.07600 0.00001 0.00000 0.00004 0.00004 2.07604 R38 2.05861 0.00025 0.00000 -0.00040 -0.00040 2.05821 A1 2.16922 0.00021 0.00000 0.00085 0.00084 2.17007 A2 1.99619 0.00070 0.00000 0.00051 0.00051 1.99670 A3 2.00449 -0.00072 0.00000 -0.00035 -0.00035 2.00414 A4 1.89694 0.00002 0.00000 0.00010 0.00010 1.89704 A5 1.89936 -0.00029 0.00000 0.00151 0.00151 1.90087 A6 1.90723 0.00034 0.00000 -0.00089 -0.00089 1.90635 A7 1.95347 0.00002 0.00000 -0.00058 -0.00058 1.95288 A8 1.91599 -0.00016 0.00000 -0.00006 -0.00006 1.91593 A9 1.89040 0.00007 0.00000 -0.00009 -0.00009 1.89031 A10 1.89741 0.00011 0.00000 0.00009 0.00009 1.89749 A11 1.87469 0.00003 0.00000 -0.00043 -0.00043 1.87427 A12 1.98708 -0.00014 0.00000 0.00020 0.00020 1.98728 A13 1.86404 -0.00006 0.00000 0.00046 0.00046 1.86450 A14 1.89476 0.00001 0.00000 0.00133 0.00133 1.89609 A15 1.94159 0.00006 0.00000 -0.00162 -0.00162 1.93997 A16 1.90904 -0.00006 0.00000 -0.00033 -0.00033 1.90871 A17 1.94029 0.00007 0.00000 -0.00094 -0.00094 1.93935 A18 1.90773 -0.00005 0.00000 0.00277 0.00277 1.91049 A19 1.85541 -0.00001 0.00000 -0.00032 -0.00032 1.85509 A20 1.90912 0.00008 0.00000 -0.00030 -0.00030 1.90882 A21 1.94134 -0.00003 0.00000 -0.00097 -0.00097 1.94037 A22 1.89550 0.00007 0.00000 -0.00046 -0.00046 1.89504 A23 1.96719 -0.00013 0.00000 -0.00066 -0.00066 1.96653 A24 1.92781 0.00008 0.00000 0.00053 0.00053 1.92834 A25 1.88318 0.00004 0.00000 -0.00042 -0.00042 1.88277 A26 1.89164 -0.00004 0.00000 -0.00021 -0.00021 1.89143 A27 1.89664 -0.00001 0.00000 0.00120 0.00120 1.89784 A28 1.89366 0.00017 0.00000 -0.00174 -0.00174 1.89192 A29 1.95770 0.00013 0.00000 -0.00001 -0.00001 1.95769 A30 1.95293 0.00020 0.00000 0.00028 0.00028 1.95321 A31 1.87378 -0.00017 0.00000 0.00287 0.00287 1.87665 A32 1.86118 -0.00030 0.00000 0.00051 0.00051 1.86168 A33 1.92008 -0.00006 0.00000 -0.00176 -0.00176 1.91832 A34 1.89489 0.00020 0.00000 -0.00033 -0.00033 1.89456 A35 1.90417 0.00005 0.00000 -0.00033 -0.00033 1.90385 A36 1.90819 -0.00068 0.00000 0.00092 0.00092 1.90911 A37 1.95161 -0.00020 0.00000 0.00047 0.00047 1.95208 A38 1.91256 0.00010 0.00000 -0.00067 -0.00067 1.91189 A39 1.89210 0.00050 0.00000 -0.00004 -0.00004 1.89205 A40 1.98976 -0.00012 0.00000 0.00046 0.00045 1.99022 A41 1.89875 -0.00008 0.00000 0.00071 0.00071 1.89946 A42 1.93888 0.00015 0.00000 -0.00116 -0.00116 1.93772 A43 1.89502 0.00010 0.00000 -0.00016 -0.00016 1.89486 A44 1.87240 -0.00003 0.00000 0.00001 0.00001 1.87241 A45 1.86457 -0.00002 0.00000 0.00013 0.00013 1.86470 A46 1.89244 0.00000 0.00000 -0.00017 -0.00017 1.89228 A47 1.97066 -0.00009 0.00000 0.00004 0.00004 1.97070 A48 1.93045 0.00000 0.00000 -0.00024 -0.00024 1.93021 A49 1.88033 0.00006 0.00000 0.00026 0.00026 1.88060 A50 1.88936 0.00001 0.00000 -0.00001 -0.00001 1.88935 A51 1.89833 0.00002 0.00000 0.00012 0.00012 1.89845 A52 1.88889 0.00011 0.00000 -0.00126 -0.00126 1.88763 A53 1.94775 0.00018 0.00000 0.00115 0.00115 1.94890 A54 1.94217 0.00010 0.00000 -0.00059 -0.00059 1.94159 A55 1.87386 -0.00001 0.00000 0.00155 0.00155 1.87541 A56 1.89236 -0.00010 0.00000 -0.00117 -0.00118 1.89119 A57 1.91648 -0.00029 0.00000 0.00029 0.00029 1.91678 A58 1.97933 -0.00186 0.00000 0.00390 0.00390 1.98323 A59 1.66210 0.00039 0.00000 -0.00012 -0.00012 1.66197 A60 1.74480 -0.00070 0.00000 0.00396 0.00396 1.74876 A61 1.81281 -0.00034 0.00000 -0.00145 -0.00145 1.81136 A62 2.03130 -0.00002 0.00000 -0.00064 -0.00064 2.03066 A63 2.07868 -0.00033 0.00000 0.00096 0.00096 2.07964 A64 2.02757 0.00069 0.00000 -0.00159 -0.00159 2.02598 A65 1.96509 -0.00161 0.00000 0.00319 0.00319 1.96828 A66 1.93092 0.00021 0.00000 0.00227 0.00227 1.93319 A67 1.87803 0.00018 0.00000 -0.00054 -0.00054 1.87749 A68 1.95650 -0.00030 0.00000 -0.00172 -0.00172 1.95478 A69 1.88324 -0.00010 0.00000 -0.00275 -0.00275 1.88049 A70 1.92662 -0.00004 0.00000 0.00011 0.00012 1.92674 A71 1.88583 0.00006 0.00000 0.00256 0.00256 1.88838 A72 3.30395 -0.00342 0.00000 -0.00260 -0.00260 3.30135 A73 3.67968 0.00034 0.00000 -0.02680 -0.02680 3.65289 D1 0.67439 -0.00033 0.00000 0.00328 0.00328 0.67767 D2 -1.45708 -0.00019 0.00000 0.00300 0.00300 -1.45408 D3 2.76500 -0.00030 0.00000 0.00274 0.00274 2.76774 D4 -2.98829 -0.00013 0.00000 0.00531 0.00531 -2.98298 D5 1.16342 0.00001 0.00000 0.00504 0.00504 1.16845 D6 -0.89769 -0.00010 0.00000 0.00478 0.00478 -0.89291 D7 -0.67356 0.00021 0.00000 -0.00306 -0.00306 -0.67661 D8 1.45734 0.00012 0.00000 -0.00289 -0.00289 1.45445 D9 -2.75934 0.00037 0.00000 -0.00259 -0.00259 -2.76194 D10 2.99132 -0.00037 0.00000 -0.00533 -0.00533 2.98599 D11 -1.16097 -0.00045 0.00000 -0.00516 -0.00516 -1.16613 D12 0.90553 -0.00021 0.00000 -0.00486 -0.00486 0.90067 D13 1.80456 0.00224 0.00000 -0.01132 -0.01132 1.79324 D14 -1.80747 0.00266 0.00000 -0.00914 -0.00914 -1.81662 D15 1.29421 0.00031 0.00000 0.00365 0.00365 1.29786 D16 -2.97803 0.00031 0.00000 0.00401 0.00401 -2.97401 D17 -0.82022 0.00031 0.00000 0.00175 0.00175 -0.81847 D18 -2.89072 -0.00002 0.00000 0.00523 0.00523 -2.88549 D19 -0.87977 -0.00002 0.00000 0.00560 0.00560 -0.87418 D20 1.27803 -0.00002 0.00000 0.00333 0.00333 1.28137 D21 -0.79093 -0.00003 0.00000 0.00470 0.00470 -0.78624 D22 1.22001 -0.00003 0.00000 0.00506 0.00506 1.22508 D23 -2.90536 -0.00002 0.00000 0.00280 0.00280 -2.90256 D24 -3.09875 -0.00003 0.00000 0.03836 0.03836 -3.06039 D25 1.09876 -0.00004 0.00000 0.03960 0.03960 1.13836 D26 -1.02650 0.00002 0.00000 0.03814 0.03814 -0.98836 D27 1.08760 0.00012 0.00000 0.03760 0.03760 1.12519 D28 -0.99808 0.00011 0.00000 0.03884 0.03884 -0.95924 D29 -3.12334 0.00017 0.00000 0.03738 0.03738 -3.08596 D30 -1.02705 0.00026 0.00000 0.03810 0.03810 -0.98895 D31 -3.11272 0.00025 0.00000 0.03934 0.03934 -3.07338 D32 1.04520 0.00030 0.00000 0.03788 0.03788 1.08308 D33 2.95350 0.00031 0.00000 0.06472 0.06472 3.01822 D34 0.88654 0.00034 0.00000 0.06230 0.06230 0.94884 D35 -1.28107 0.00017 0.00000 0.06442 0.06442 -1.21665 D36 -1.25086 0.00045 0.00000 0.06427 0.06427 -1.18659 D37 2.96537 0.00048 0.00000 0.06186 0.06185 3.02722 D38 0.79776 0.00030 0.00000 0.06397 0.06397 0.86173 D39 0.88679 0.00043 0.00000 0.06346 0.06346 0.95025 D40 -1.18017 0.00045 0.00000 0.06104 0.06104 -1.11912 D41 2.93541 0.00028 0.00000 0.06316 0.06316 2.99857 D42 3.13000 0.00001 0.00000 -0.00382 -0.00382 3.12617 D43 -1.10954 0.00000 0.00000 -0.00498 -0.00498 -1.11452 D44 1.04019 -0.00002 0.00000 -0.00493 -0.00493 1.03526 D45 1.01410 -0.00004 0.00000 -0.00502 -0.00502 1.00907 D46 3.05775 -0.00005 0.00000 -0.00618 -0.00618 3.05156 D47 -1.07571 -0.00007 0.00000 -0.00613 -0.00613 -1.08185 D48 -1.03211 0.00000 0.00000 -0.00546 -0.00546 -1.03757 D49 1.01154 -0.00001 0.00000 -0.00662 -0.00662 1.00492 D50 -3.12192 -0.00004 0.00000 -0.00657 -0.00657 -3.12849 D51 -1.04168 -0.00008 0.00000 0.00488 0.00489 -1.03679 D52 1.07584 -0.00009 0.00000 0.00550 0.00550 1.08134 D53 3.12355 -0.00007 0.00000 0.00542 0.00542 3.12897 D54 -3.13143 -0.00002 0.00000 0.00379 0.00379 -3.12764 D55 -1.01391 -0.00004 0.00000 0.00441 0.00441 -1.00951 D56 1.03380 -0.00002 0.00000 0.00433 0.00433 1.03812 D57 1.10743 -0.00005 0.00000 0.00495 0.00495 1.11238 D58 -3.05824 -0.00006 0.00000 0.00557 0.00557 -3.05267 D59 -1.01053 -0.00004 0.00000 0.00549 0.00549 -1.00504 D60 0.82054 0.00004 0.00000 -0.00202 -0.00202 0.81852 D61 -1.29904 0.00015 0.00000 -0.00311 -0.00311 -1.30216 D62 2.97496 0.00014 0.00000 -0.00319 -0.00319 2.97177 D63 -1.28120 -0.00004 0.00000 -0.00169 -0.00169 -1.28288 D64 2.88241 0.00008 0.00000 -0.00278 -0.00278 2.87962 D65 0.87323 0.00006 0.00000 -0.00286 -0.00286 0.87036 D66 2.90359 -0.00060 0.00000 -0.00149 -0.00149 2.90210 D67 0.78401 -0.00049 0.00000 -0.00259 -0.00259 0.78142 D68 -1.22517 -0.00051 0.00000 -0.00267 -0.00267 -1.22784 D69 3.01197 -0.00021 0.00000 -0.00702 -0.00702 3.00495 D70 -1.18901 -0.00019 0.00000 -0.00678 -0.00678 -1.19578 D71 0.94281 -0.00023 0.00000 -0.00677 -0.00677 0.93604 D72 -1.17490 -0.00005 0.00000 -0.00735 -0.00736 -1.18226 D73 0.90731 -0.00003 0.00000 -0.00711 -0.00711 0.90020 D74 3.03912 -0.00007 0.00000 -0.00710 -0.00710 3.03202 D75 0.93542 0.00028 0.00000 -0.00792 -0.00792 0.92751 D76 3.01763 0.00030 0.00000 -0.00767 -0.00767 3.00996 D77 -1.13374 0.00026 0.00000 -0.00767 -0.00767 -1.14141 D78 -3.05360 -0.00057 0.00000 -0.03487 -0.03487 -3.08847 D79 -0.99545 -0.00040 0.00000 -0.03308 -0.03308 -1.02854 D80 1.15205 -0.00057 0.00000 -0.03229 -0.03230 1.11976 D81 1.15473 -0.00046 0.00000 -0.03462 -0.03462 1.12011 D82 -3.07031 -0.00030 0.00000 -0.03283 -0.03283 -3.10314 D83 -0.92280 -0.00047 0.00000 -0.03204 -0.03204 -0.95485 D84 -0.97959 -0.00060 0.00000 -0.03476 -0.03476 -1.01435 D85 1.07856 -0.00043 0.00000 -0.03297 -0.03297 1.04559 D86 -3.05712 -0.00060 0.00000 -0.03218 -0.03218 -3.08930 D87 -1.97069 0.00107 0.00000 0.02044 0.02044 -1.95026 D88 0.06948 0.00111 0.00000 0.02121 0.02121 0.09069 D89 2.13732 0.00117 0.00000 0.02249 0.02249 2.15980 D90 -1.55999 -0.00008 0.00000 -0.00147 -0.00147 -1.56145 D91 0.20252 -0.00002 0.00000 0.00035 0.00035 0.20287 D92 2.78679 0.00047 0.00000 -0.00151 -0.00151 2.78528 D93 0.95636 0.00017 0.00000 -0.05495 -0.05496 0.90141 D94 3.00973 0.00028 0.00000 -0.05733 -0.05733 2.95240 D95 -1.20238 0.00029 0.00000 -0.05554 -0.05554 -1.25792 D96 -0.86182 0.00004 0.00000 -0.05426 -0.05426 -0.91608 D97 1.19155 0.00015 0.00000 -0.05663 -0.05663 1.13491 D98 -3.02056 0.00016 0.00000 -0.05485 -0.05485 -3.07541 D99 2.85289 -0.00057 0.00000 -0.05178 -0.05178 2.80112 D100 -1.37692 -0.00046 0.00000 -0.05415 -0.05415 -1.43107 D101 0.69415 -0.00045 0.00000 -0.05236 -0.05236 0.64179 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.137953 0.001800 NO RMS Displacement 0.027086 0.001200 NO Predicted change in Energy=-4.427861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.273332 -0.117161 -0.256944 2 6 0 2.396171 -1.136860 -0.172930 3 6 0 3.469067 -0.610619 0.798209 4 1 0 3.095383 -0.710953 1.822640 5 1 0 4.338005 -1.268210 0.712502 6 6 0 3.855947 0.847843 0.560330 7 1 0 4.606351 1.148289 1.296029 8 1 0 4.320014 0.977307 -0.421669 9 6 0 2.966803 -1.371483 -1.589919 10 1 0 3.715443 -2.164608 -1.536551 11 1 0 3.447259 -0.485819 -2.000542 12 1 0 2.176373 -1.689823 -2.272196 13 6 0 1.833489 -2.466215 0.346131 14 1 0 2.618762 -3.221091 0.281940 15 1 0 0.991119 -2.817261 -0.250365 16 1 0 1.544506 -2.403658 1.396898 17 6 0 1.481569 1.387386 -0.270050 18 6 0 2.619670 1.732828 0.707351 19 1 0 2.240016 1.642572 1.730534 20 1 0 2.870672 2.785754 0.554426 21 6 0 1.804721 1.840471 -1.712776 22 1 0 1.813889 2.932018 -1.737701 23 1 0 2.776487 1.492421 -2.058696 24 1 0 1.038432 1.489078 -2.406298 25 6 0 0.190997 2.083765 0.178587 26 1 0 0.344859 3.162215 0.109697 27 1 0 -0.648784 1.831206 -0.469295 28 1 0 -0.052150 1.837081 1.211843 29 8 0 0.223831 -0.527398 -0.899486 30 1 0 -0.633938 -0.826468 -0.223698 31 6 0 -1.394146 -1.119149 0.952625 32 1 0 -1.401480 -2.199195 0.799967 33 8 0 -0.565734 -0.660146 1.888976 34 1 0 0.060677 -1.331795 2.197454 35 6 0 -2.653823 -0.351543 0.760642 36 1 0 -3.093923 -0.568276 -0.212929 37 1 0 -3.364398 -0.682352 1.530415 38 1 0 -2.500290 0.720375 0.877618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519083 0.000000 3 C 2.485579 1.539852 0.000000 4 H 2.827920 2.156987 1.095064 0.000000 5 H 3.414229 2.138214 1.093081 1.757001 0.000000 6 C 2.875599 2.570537 1.527538 2.145164 2.175595 7 H 3.888716 3.502091 2.152904 2.452982 2.500396 8 H 3.241491 2.869276 2.175712 3.063799 2.515754 9 C 2.493589 1.545486 2.556235 3.478274 2.681791 10 H 3.434142 2.157824 2.815437 3.712378 2.499870 11 H 2.811049 2.206537 2.801617 3.845936 2.960773 12 H 2.711086 2.181971 3.501874 4.309344 3.709290 13 C 2.489082 1.534021 2.514504 2.617900 2.800365 14 H 3.425633 2.144871 2.793585 2.983575 2.637219 15 H 2.714816 2.191784 3.479799 3.627921 3.811603 16 H 2.834925 2.189628 2.697657 2.334894 3.092132 17 C 1.518946 2.686587 3.013860 3.374430 4.022043 18 C 2.482932 3.009976 2.494288 2.728047 3.458169 19 H 2.825104 3.372359 2.730689 2.505837 3.729692 20 H 3.411266 4.017599 3.457290 3.726369 4.314242 21 C 2.496827 3.403740 3.883676 4.546949 4.686513 22 H 3.432541 4.398106 4.660550 5.252570 5.478738 23 H 2.845442 3.257894 3.614464 4.474519 4.211764 24 H 2.693492 3.704989 4.537133 5.191830 5.311942 25 C 2.491026 3.919029 4.288284 4.353024 5.358962 26 H 3.427944 4.771773 4.946615 5.049851 5.994770 27 H 2.745133 4.262511 4.952350 5.072901 5.989248 28 H 2.780882 4.093434 4.308282 4.095426 5.400522 29 O 1.297153 2.370315 3.663421 3.960994 4.480372 30 H 2.035166 3.046389 4.233856 4.255430 5.078566 31 C 3.095558 3.953947 4.892166 4.591234 5.739115 32 H 3.550569 4.061679 5.123066 4.845875 5.815159 33 O 2.877842 3.640275 4.179934 3.662071 5.079419 34 H 2.994986 3.333355 3.754345 3.120156 4.528207 35 C 4.063614 5.195260 6.128484 5.857507 7.051826 36 H 4.390713 5.519604 6.640560 6.517009 7.521960 37 H 5.002263 6.024294 6.872955 6.466451 7.767832 38 H 4.028514 5.341190 6.116459 5.852635 7.123484 6 7 8 9 10 6 C 0.000000 7 H 1.092991 0.000000 8 H 1.093819 1.749775 0.000000 9 C 3.215517 4.167261 2.951745 0.000000 10 H 3.673079 4.448878 3.388230 1.091951 0.000000 11 H 2.916118 3.857614 2.322774 1.088049 1.762255 12 H 4.157393 5.166420 3.890145 1.091614 1.770686 13 C 3.888341 4.653570 4.316268 2.496223 2.679031 14 H 4.261965 4.906156 4.584307 2.654438 2.371871 15 H 4.722018 5.584517 5.050706 2.790700 3.082559 16 H 4.076134 4.690565 4.737252 3.465457 3.657216 17 C 2.572607 3.503432 2.871919 3.399902 4.383022 18 C 1.527480 2.152936 2.176388 3.877460 4.628803 19 H 2.147605 2.456146 3.066096 4.542923 5.229278 20 H 2.174006 2.498770 2.514723 4.678683 5.439844 21 C 3.218672 4.169072 2.956130 3.417920 4.441010 22 H 3.714126 4.492556 3.439985 4.457709 5.443525 23 H 2.905169 3.836797 2.308175 2.908250 3.811579 24 H 4.141310 5.153000 3.869036 3.545123 4.612187 25 C 3.886527 4.649639 4.316634 4.771943 5.780319 26 H 4.229318 4.860412 4.567059 5.506151 6.515061 27 H 4.724377 5.585624 5.041861 4.958375 6.012656 28 H 4.083661 4.709900 4.745881 5.220999 6.145074 29 O 4.149050 5.180222 4.389893 2.951791 3.908665 30 H 4.855624 5.802575 5.275836 3.889593 4.736171 31 C 5.620181 6.423797 6.239827 5.054313 5.779003 32 H 6.081316 6.895343 6.657180 5.047629 5.625247 33 O 4.857015 5.511124 5.647200 5.008745 5.685606 34 H 4.672801 5.256095 5.507605 4.774027 5.290905 35 C 6.622368 7.432783 7.197090 6.177123 7.009411 36 H 7.134705 8.032296 7.576203 6.266869 7.118126 37 H 7.444188 8.181627 8.100326 7.091931 7.856685 38 H 6.365428 7.131797 6.947712 6.352457 7.265444 11 12 13 14 15 11 H 0.000000 12 H 1.771601 0.000000 13 C 3.468876 2.752452 0.000000 14 H 3.657574 3.010665 1.091152 0.000000 15 H 3.812003 2.600720 1.090242 1.759446 0.000000 16 H 4.340642 3.790919 1.091575 1.750815 1.786275 17 C 3.219850 3.736383 3.918389 4.778699 4.233201 18 C 3.597219 4.559468 4.287252 4.972152 4.926734 19 H 4.461884 5.208719 4.354764 5.088919 5.037243 20 H 4.190884 5.338785 5.357454 6.018297 5.964410 21 C 2.862231 3.593613 4.773623 5.500997 4.949249 22 H 3.797182 4.666743 5.786507 6.525912 5.995276 23 H 2.089677 3.245365 4.726863 5.265040 5.003095 24 H 3.141226 3.379098 4.883884 5.648872 4.816102 25 C 4.685574 4.918131 4.840265 5.834914 4.984401 26 H 5.233178 5.707025 5.826762 6.778415 6.025067 27 H 4.948827 4.861029 5.029356 6.063573 4.934111 28 H 5.287830 5.435429 4.777390 5.795136 4.988924 29 O 3.406544 2.654804 2.810974 3.793079 2.500712 30 H 4.464234 3.583235 3.016898 4.070621 2.569976 31 C 5.706269 4.844971 3.549655 4.579455 3.165479 32 H 5.855662 4.743277 3.277543 4.180308 2.685094 33 O 5.591320 5.088688 3.376171 4.391130 3.413754 34 H 5.459651 4.958036 2.803064 3.712470 3.010672 35 C 6.698161 5.858318 4.977914 6.021928 4.515252 36 H 6.781550 5.768403 5.309813 6.317998 4.663358 37 H 7.674956 6.795218 5.621630 6.618315 5.167160 38 H 6.716550 6.132011 5.405412 6.488042 5.096779 16 17 18 19 20 16 H 0.000000 17 C 4.141823 0.000000 18 C 4.329200 1.539453 0.000000 19 H 4.119106 2.154692 1.095074 0.000000 20 H 5.422036 2.136539 1.093179 1.757220 0.000000 21 C 5.267867 1.546341 2.555923 3.476353 2.677689 22 H 6.194168 2.156461 2.840003 3.724635 2.528246 23 H 5.351480 2.210678 2.780899 3.829962 2.917188 24 H 5.465693 2.184094 3.500648 4.310538 3.715422 25 C 4.842854 1.533556 2.510219 2.608001 2.795479 26 H 5.837379 2.141573 2.752291 2.920283 2.592150 27 H 5.121257 2.185195 3.475193 3.635932 3.787577 28 H 4.535133 2.179570 2.721030 2.358156 3.142461 29 O 3.246215 2.375814 3.664777 3.961159 4.482924 30 H 3.139981 3.062462 4.242973 4.263191 5.092732 31 C 3.237749 4.005920 4.929975 4.630269 5.796163 32 H 3.012800 4.724455 5.624858 5.374535 6.569725 33 O 2.781203 3.611819 4.155643 3.633160 5.046201 34 H 1.997881 3.937190 4.261546 3.716773 5.248793 35 C 4.716139 4.603007 5.670729 5.372788 6.356509 36 H 5.241679 4.976244 6.227932 6.092274 6.885837 37 H 5.203658 5.568562 6.505351 6.070814 7.201139 38 H 5.137082 4.197291 5.221881 4.903919 5.763461 21 22 23 24 25 21 C 0.000000 22 H 1.091870 0.000000 23 H 1.088636 1.761270 0.000000 24 H 1.091627 1.769303 1.772477 0.000000 25 C 2.498109 2.650560 3.469853 2.784497 0.000000 26 H 2.683209 2.371480 3.661005 3.100107 1.091547 27 H 2.750640 2.980839 3.791233 2.591472 1.090307 28 H 3.464300 3.657977 4.337787 3.794920 1.089767 29 O 2.960989 3.898519 3.455356 2.645795 2.825153 30 H 3.908578 4.733950 4.513919 3.594762 3.051526 31 C 5.108470 5.825916 5.769101 4.899249 3.656566 32 H 5.736942 6.565645 6.265412 5.462294 4.611490 33 O 4.984453 5.631966 5.602509 5.063782 3.320711 34 H 5.328683 6.061296 5.785035 5.487063 3.969744 35 C 5.549895 6.081442 6.390394 5.200975 3.789791 36 H 5.661124 6.218007 6.489610 5.110766 4.239965 37 H 6.603235 7.110479 7.437864 6.292672 4.703156 38 H 5.147609 5.508484 6.087887 4.888513 3.096854 26 27 28 29 30 26 H 0.000000 27 H 1.759018 0.000000 28 H 1.768706 1.783881 0.000000 29 O 3.827054 2.551379 3.181924 0.000000 30 H 4.120533 2.669039 3.081193 1.132210 0.000000 31 C 4.697313 3.358871 3.256908 2.529493 1.430844 32 H 5.680747 4.292051 4.275729 2.885252 1.876536 33 O 4.313405 3.431498 2.637883 2.901131 2.120309 34 H 4.963429 4.197555 3.320533 3.203859 2.569013 35 C 4.665010 3.208944 3.429630 3.326837 2.296609 36 H 5.083884 3.435395 4.131356 3.388292 2.473521 37 H 5.527904 4.206111 4.173730 4.336337 3.248552 38 H 3.827161 2.544837 2.711481 3.483658 2.662497 31 32 33 34 35 31 C 0.000000 32 H 1.090805 0.000000 33 O 1.331805 2.062301 0.000000 34 H 1.926481 2.200740 0.968846 0.000000 35 C 1.487569 2.232426 2.393426 3.223947 0.000000 36 H 2.133359 2.559339 3.289101 4.042822 1.090184 37 H 2.099172 2.586003 2.821626 3.549346 1.098591 38 H 2.147797 3.120465 2.582865 3.537220 1.089158 36 37 38 36 H 0.000000 37 H 1.767885 0.000000 38 H 1.789501 1.772137 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8836924 0.5471930 0.4514432 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5567391836 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01344 SCF Done: E(RB3LYP) = -638.734711676 A.U. after 11 cycles Convg = 0.3921D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000030457 0.000008682 -0.000754633 2 6 0.000121583 0.000478752 -0.000061311 3 6 0.000243357 -0.000185185 -0.000011927 4 1 0.000139679 -0.000121033 -0.000016601 5 1 0.000007516 0.000045046 -0.000024658 6 6 -0.000095378 -0.000034648 0.000090813 7 1 0.000035251 -0.000040816 -0.000032234 8 1 -0.000019221 -0.000005774 -0.000019923 9 6 -0.000364425 -0.000081358 -0.000071337 10 1 -0.000072785 -0.000059920 -0.000082166 11 1 0.000026436 0.000159300 0.000069079 12 1 0.000054605 0.000144528 -0.000082495 13 6 0.000120737 -0.000160603 -0.000740177 14 1 -0.000004692 -0.000000459 0.000499823 15 1 0.000342905 -0.000280953 -0.000195707 16 1 -0.000298944 -0.000152453 0.000684494 17 6 0.000155008 -0.000076951 0.000297191 18 6 0.000045492 0.000360760 -0.000109753 19 1 -0.000014783 0.000019936 0.000000129 20 1 0.000028200 0.000004573 0.000023869 21 6 -0.000105963 -0.000480567 -0.000084785 22 1 0.000017385 0.000000369 0.000012246 23 1 0.000090565 -0.000168563 -0.000000583 24 1 0.000016696 0.000020284 0.000031137 25 6 -0.000194712 -0.000545448 -0.000000195 26 1 0.000125675 -0.000022473 0.000652986 27 1 -0.000241329 0.000262469 -0.000152606 28 1 -0.000692321 -0.000689098 0.000204255 29 8 -0.000913728 0.000047077 -0.000168054 30 1 0.001239184 0.000553624 0.001580424 31 6 0.000983263 0.000009532 0.000858968 32 1 0.000185105 0.000016619 0.000048204 33 8 -0.000475445 0.001628044 -0.000909135 34 1 -0.000152474 -0.000788149 -0.000660254 35 6 -0.000479580 -0.000404866 -0.000874792 36 1 -0.000093331 0.000121497 0.000082740 37 1 -0.000073609 0.000085719 0.000030494 38 1 0.000344534 0.000332506 -0.000113524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628044 RMS 0.000402848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004634933 RMS 0.000641035 Search for a saddle point. Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 Eigenvalues --- -0.03451 -0.00232 0.00173 0.00240 0.00252 Eigenvalues --- 0.00369 0.00395 0.00558 0.00598 0.00780 Eigenvalues --- 0.00901 0.00979 0.01652 0.02244 0.02361 Eigenvalues --- 0.03532 0.03655 0.03830 0.03836 0.03935 Eigenvalues --- 0.04026 0.04239 0.04296 0.04352 0.04365 Eigenvalues --- 0.04395 0.04469 0.04560 0.04573 0.04615 Eigenvalues --- 0.04644 0.04737 0.04756 0.04795 0.05503 Eigenvalues --- 0.05807 0.05855 0.06454 0.06714 0.07078 Eigenvalues --- 0.07384 0.07884 0.08201 0.08642 0.10180 Eigenvalues --- 0.10478 0.10752 0.11713 0.11824 0.11901 Eigenvalues --- 0.12167 0.12307 0.12554 0.12698 0.13845 Eigenvalues --- 0.14210 0.14409 0.14524 0.14619 0.14920 Eigenvalues --- 0.15160 0.15286 0.15443 0.15523 0.17266 Eigenvalues --- 0.17344 0.18133 0.18208 0.18834 0.20908 Eigenvalues --- 0.22480 0.23184 0.24144 0.25966 0.26176 Eigenvalues --- 0.26282 0.26432 0.26855 0.27652 0.28617 Eigenvalues --- 0.29735 0.31503 0.32686 0.32755 0.32920 Eigenvalues --- 0.33539 0.33593 0.33637 0.33660 0.33756 Eigenvalues --- 0.33847 0.33899 0.33919 0.33993 0.34023 Eigenvalues --- 0.34116 0.34181 0.34495 0.34669 0.34787 Eigenvalues --- 0.34956 0.37317 0.38236 0.38431 0.38909 Eigenvalues --- 0.43529 0.51890 0.538451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D91 1 0.61076 -0.56676 0.17226 -0.15032 -0.13388 D100 D96 D99 R33 D92 1 -0.13302 0.12079 -0.11885 -0.11756 0.11534 RFO step: Lambda0=4.874571491D-07 Lambda=-3.04070482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.05433581 RMS(Int)= 0.00154998 Iteration 2 RMS(Cart)= 0.00291429 RMS(Int)= 0.00004788 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00004777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87065 0.00025 0.00000 -0.00381 -0.00388 2.86677 R2 2.87039 -0.00170 0.00000 -0.00621 -0.00624 2.86415 R3 2.45126 -0.00094 0.00000 0.00495 0.00495 2.45621 R4 2.90990 0.00010 0.00000 0.00069 0.00066 2.91056 R5 2.92054 -0.00002 0.00000 -0.00138 -0.00138 2.91917 R6 2.89888 0.00055 0.00000 0.00150 0.00150 2.90038 R7 2.06937 -0.00005 0.00000 -0.00001 -0.00001 2.06937 R8 2.06562 -0.00002 0.00000 -0.00010 -0.00010 2.06553 R9 2.88663 0.00020 0.00000 -0.00113 -0.00110 2.88553 R10 2.06545 -0.00001 0.00000 -0.00003 -0.00003 2.06542 R11 2.06702 0.00001 0.00000 0.00033 0.00033 2.06735 R12 2.88652 0.00008 0.00000 -0.00149 -0.00143 2.88509 R13 2.06349 0.00000 0.00000 0.00010 0.00010 2.06359 R14 2.05611 0.00011 0.00000 0.00150 0.00150 2.05762 R15 2.06285 -0.00003 0.00000 -0.00024 -0.00024 2.06262 R16 2.06198 -0.00003 0.00000 0.00029 0.00029 2.06227 R17 2.06026 -0.00008 0.00000 0.00027 0.00027 2.06053 R18 2.06278 0.00074 0.00000 0.00041 0.00041 2.06319 R19 2.90914 0.00008 0.00000 -0.00053 -0.00050 2.90865 R20 2.92216 -0.00011 0.00000 0.00079 0.00079 2.92295 R21 2.89800 0.00059 0.00000 0.00057 0.00057 2.89857 R22 2.06939 -0.00001 0.00000 0.00023 0.00023 2.06962 R23 2.06581 0.00001 0.00000 -0.00006 -0.00006 2.06575 R24 2.06333 -0.00001 0.00000 0.00019 0.00019 2.06353 R25 2.05722 0.00014 0.00000 0.00114 0.00114 2.05837 R26 2.06288 -0.00003 0.00000 -0.00017 -0.00017 2.06270 R27 2.06272 -0.00005 0.00000 0.00026 0.00026 2.06299 R28 2.06038 0.00022 0.00000 0.00071 0.00071 2.06109 R29 2.05936 0.00049 0.00000 -0.00028 -0.00028 2.05908 R30 2.13957 -0.00148 0.00000 -0.02130 -0.02129 2.11827 R31 2.70390 -0.00176 0.00000 0.01255 0.01254 2.71645 R32 2.06132 -0.00003 0.00000 -0.00031 -0.00031 2.06101 R33 2.51675 -0.00119 0.00000 -0.00325 -0.00325 2.51350 R34 2.81110 0.00061 0.00000 0.00235 0.00235 2.81345 R35 1.83085 0.00023 0.00000 0.00107 0.00107 1.83193 R36 2.06015 -0.00006 0.00000 -0.00029 -0.00029 2.05986 R37 2.07604 0.00004 0.00000 0.00065 0.00065 2.07668 R38 2.05821 0.00037 0.00000 0.00118 0.00118 2.05939 A1 2.17007 0.00025 0.00000 0.01270 0.01236 2.18242 A2 1.99670 0.00074 0.00000 0.00006 0.00004 1.99674 A3 2.00414 -0.00078 0.00000 -0.00020 -0.00023 2.00391 A4 1.89704 0.00002 0.00000 0.00435 0.00420 1.90124 A5 1.90087 -0.00036 0.00000 -0.00168 -0.00161 1.89926 A6 1.90635 0.00039 0.00000 -0.00397 -0.00393 1.90242 A7 1.95288 0.00005 0.00000 0.00105 0.00108 1.95396 A8 1.91593 -0.00015 0.00000 -0.00452 -0.00445 1.91148 A9 1.89031 0.00004 0.00000 0.00460 0.00455 1.89486 A10 1.89749 0.00008 0.00000 -0.00238 -0.00235 1.89514 A11 1.87427 0.00007 0.00000 -0.00004 0.00005 1.87432 A12 1.98728 -0.00019 0.00000 0.00149 0.00131 1.98859 A13 1.86450 -0.00006 0.00000 0.00097 0.00094 1.86544 A14 1.89609 0.00006 0.00000 0.00244 0.00251 1.89860 A15 1.93997 0.00005 0.00000 -0.00256 -0.00252 1.93745 A16 1.90871 -0.00005 0.00000 0.00108 0.00109 1.90979 A17 1.93935 0.00009 0.00000 -0.00165 -0.00167 1.93768 A18 1.91049 -0.00009 0.00000 0.00004 0.00006 1.91055 A19 1.85509 -0.00002 0.00000 0.00002 0.00003 1.85512 A20 1.90882 0.00010 0.00000 0.00313 0.00316 1.91198 A21 1.94037 -0.00002 0.00000 -0.00247 -0.00251 1.93785 A22 1.89504 0.00011 0.00000 0.00296 0.00296 1.89801 A23 1.96653 -0.00024 0.00000 -0.00480 -0.00480 1.96173 A24 1.92834 0.00014 0.00000 0.00068 0.00068 1.92901 A25 1.88277 0.00007 0.00000 0.00151 0.00151 1.88428 A26 1.89143 -0.00007 0.00000 0.00049 0.00048 1.89191 A27 1.89784 -0.00001 0.00000 -0.00064 -0.00065 1.89719 A28 1.89192 0.00016 0.00000 0.00101 0.00101 1.89293 A29 1.95769 0.00009 0.00000 0.00074 0.00074 1.95842 A30 1.95321 0.00024 0.00000 -0.00411 -0.00411 1.94910 A31 1.87665 -0.00014 0.00000 -0.00096 -0.00096 1.87570 A32 1.86168 -0.00033 0.00000 0.00236 0.00237 1.86405 A33 1.91832 -0.00006 0.00000 0.00116 0.00116 1.91948 A34 1.89456 0.00026 0.00000 0.00347 0.00337 1.89793 A35 1.90385 0.00003 0.00000 -0.00662 -0.00657 1.89728 A36 1.90911 -0.00086 0.00000 0.00040 0.00041 1.90952 A37 1.95208 -0.00022 0.00000 -0.00241 -0.00241 1.94968 A38 1.91189 0.00010 0.00000 0.00092 0.00097 1.91286 A39 1.89205 0.00067 0.00000 0.00422 0.00419 1.89625 A40 1.99022 -0.00018 0.00000 -0.00338 -0.00351 1.98671 A41 1.89946 -0.00008 0.00000 0.00215 0.00220 1.90166 A42 1.93772 0.00019 0.00000 0.00026 0.00028 1.93800 A43 1.89486 0.00011 0.00000 0.00096 0.00099 1.89585 A44 1.87241 0.00000 0.00000 0.00012 0.00017 1.87258 A45 1.86470 -0.00003 0.00000 0.00008 0.00006 1.86476 A46 1.89228 0.00005 0.00000 0.00326 0.00326 1.89554 A47 1.97070 -0.00013 0.00000 -0.00347 -0.00347 1.96723 A48 1.93021 0.00000 0.00000 -0.00113 -0.00113 1.92908 A49 1.88060 0.00007 0.00000 0.00152 0.00152 1.88212 A50 1.88935 0.00000 0.00000 0.00053 0.00053 1.88988 A51 1.89845 0.00002 0.00000 -0.00047 -0.00048 1.89797 A52 1.88763 0.00014 0.00000 0.00066 0.00066 1.88829 A53 1.94890 0.00021 0.00000 0.00003 0.00003 1.94894 A54 1.94159 0.00010 0.00000 -0.00094 -0.00095 1.94064 A55 1.87541 -0.00003 0.00000 0.00066 0.00066 1.87607 A56 1.89119 -0.00007 0.00000 0.00335 0.00335 1.89454 A57 1.91678 -0.00035 0.00000 -0.00349 -0.00349 1.91328 A58 1.98323 -0.00319 0.00000 -0.00595 -0.00595 1.97728 A59 1.66197 0.00058 0.00000 0.00335 0.00332 1.66530 A60 1.74876 -0.00050 0.00000 0.00517 0.00520 1.75396 A61 1.81136 -0.00085 0.00000 -0.02212 -0.02210 1.78926 A62 2.03066 -0.00004 0.00000 0.00053 0.00045 2.03111 A63 2.07964 -0.00039 0.00000 0.00114 0.00121 2.08085 A64 2.02598 0.00085 0.00000 0.00617 0.00606 2.03204 A65 1.96828 -0.00181 0.00000 -0.00295 -0.00295 1.96533 A66 1.93319 0.00028 0.00000 0.00016 0.00016 1.93335 A67 1.87749 0.00020 0.00000 -0.00009 -0.00009 1.87740 A68 1.95478 -0.00048 0.00000 -0.00181 -0.00181 1.95297 A69 1.88049 -0.00011 0.00000 0.00073 0.00073 1.88122 A70 1.92674 0.00000 0.00000 0.00182 0.00182 1.92856 A71 1.88838 0.00012 0.00000 -0.00080 -0.00080 1.88759 A72 3.30135 -0.00463 0.00000 -0.05149 -0.05150 3.24985 A73 3.65289 0.00075 0.00000 0.02351 0.02353 3.67641 D1 0.67767 -0.00027 0.00000 -0.04244 -0.04250 0.63517 D2 -1.45408 -0.00013 0.00000 -0.04537 -0.04543 -1.49951 D3 2.76774 -0.00020 0.00000 -0.04766 -0.04772 2.72002 D4 -2.98298 -0.00004 0.00000 -0.01599 -0.01597 -2.99896 D5 1.16845 0.00010 0.00000 -0.01893 -0.01890 1.14955 D6 -0.89291 0.00003 0.00000 -0.02121 -0.02119 -0.91410 D7 -0.67661 0.00014 0.00000 0.03390 0.03398 -0.64263 D8 1.45445 0.00005 0.00000 0.02904 0.02910 1.48355 D9 -2.76194 0.00037 0.00000 0.03049 0.03056 -2.73138 D10 2.98599 -0.00049 0.00000 0.00726 0.00727 2.99326 D11 -1.16613 -0.00058 0.00000 0.00240 0.00238 -1.16374 D12 0.90067 -0.00026 0.00000 0.00386 0.00384 0.90451 D13 1.79324 0.00304 0.00000 -0.05701 -0.05690 1.73634 D14 -1.81662 0.00351 0.00000 -0.02916 -0.02927 -1.84589 D15 1.29786 0.00032 0.00000 0.02664 0.02661 1.32446 D16 -2.97401 0.00032 0.00000 0.02655 0.02654 -2.94747 D17 -0.81847 0.00031 0.00000 0.02425 0.02423 -0.79424 D18 -2.88549 -0.00008 0.00000 0.02809 0.02807 -2.85742 D19 -0.87418 -0.00007 0.00000 0.02800 0.02801 -0.84617 D20 1.28137 -0.00008 0.00000 0.02570 0.02569 1.30706 D21 -0.78624 -0.00009 0.00000 0.03151 0.03149 -0.75475 D22 1.22508 -0.00009 0.00000 0.03142 0.03142 1.25650 D23 -2.90256 -0.00009 0.00000 0.02911 0.02911 -2.87345 D24 -3.06039 -0.00012 0.00000 0.00507 0.00502 -3.05537 D25 1.13836 -0.00013 0.00000 0.00419 0.00413 1.14250 D26 -0.98836 -0.00005 0.00000 0.00788 0.00782 -0.98054 D27 1.12519 0.00005 0.00000 0.00010 0.00016 1.12535 D28 -0.95924 0.00004 0.00000 -0.00079 -0.00072 -0.95996 D29 -3.08596 0.00012 0.00000 0.00290 0.00296 -3.08300 D30 -0.98895 0.00017 0.00000 0.00200 0.00199 -0.98696 D31 -3.07338 0.00016 0.00000 0.00111 0.00111 -3.07228 D32 1.08308 0.00024 0.00000 0.00480 0.00479 1.08787 D33 3.01822 0.00014 0.00000 0.03019 0.03025 3.04846 D34 0.94884 0.00015 0.00000 0.03028 0.03033 0.97917 D35 -1.21665 -0.00002 0.00000 0.03133 0.03138 -1.18528 D36 -1.18659 0.00032 0.00000 0.03040 0.03035 -1.15623 D37 3.02722 0.00033 0.00000 0.03048 0.03044 3.05766 D38 0.86173 0.00016 0.00000 0.03153 0.03148 0.89321 D39 0.95025 0.00032 0.00000 0.03181 0.03180 0.98205 D40 -1.11912 0.00033 0.00000 0.03189 0.03188 -1.08724 D41 2.99857 0.00016 0.00000 0.03294 0.03293 3.03150 D42 3.12617 0.00000 0.00000 0.00627 0.00625 3.13242 D43 -1.11452 0.00000 0.00000 0.00598 0.00596 -1.10856 D44 1.03526 -0.00003 0.00000 0.00176 0.00169 1.03694 D45 1.00907 -0.00002 0.00000 0.00656 0.00657 1.01564 D46 3.05156 -0.00002 0.00000 0.00627 0.00628 3.05784 D47 -1.08185 -0.00005 0.00000 0.00205 0.00201 -1.07983 D48 -1.03757 0.00000 0.00000 0.00537 0.00536 -1.03221 D49 1.00492 0.00000 0.00000 0.00508 0.00507 1.00999 D50 -3.12849 -0.00003 0.00000 0.00086 0.00080 -3.12769 D51 -1.03679 -0.00006 0.00000 -0.00953 -0.00950 -1.04629 D52 1.08134 -0.00010 0.00000 -0.00900 -0.00898 1.07236 D53 3.12897 -0.00008 0.00000 -0.00745 -0.00740 3.12157 D54 -3.12764 0.00000 0.00000 -0.01279 -0.01279 -3.14043 D55 -1.00951 -0.00004 0.00000 -0.01226 -0.01227 -1.02178 D56 1.03812 -0.00002 0.00000 -0.01070 -0.01070 1.02743 D57 1.11238 -0.00003 0.00000 -0.01327 -0.01327 1.09912 D58 -3.05267 -0.00007 0.00000 -0.01274 -0.01275 -3.06542 D59 -1.00504 -0.00005 0.00000 -0.01119 -0.01118 -1.01622 D60 0.81852 0.00008 0.00000 -0.00823 -0.00821 0.81031 D61 -1.30216 0.00022 0.00000 -0.00942 -0.00941 -1.31157 D62 2.97177 0.00021 0.00000 -0.01006 -0.01006 2.96171 D63 -1.28288 0.00001 0.00000 -0.00078 -0.00076 -1.28364 D64 2.87962 0.00015 0.00000 -0.00197 -0.00196 2.87767 D65 0.87036 0.00013 0.00000 -0.00261 -0.00261 0.86776 D66 2.90210 -0.00075 0.00000 -0.00515 -0.00512 2.89697 D67 0.78142 -0.00060 0.00000 -0.00634 -0.00632 0.77510 D68 -1.22784 -0.00062 0.00000 -0.00698 -0.00697 -1.23481 D69 3.00495 -0.00025 0.00000 0.01448 0.01451 3.01946 D70 -1.19578 -0.00022 0.00000 0.01642 0.01644 -1.17934 D71 0.93604 -0.00028 0.00000 0.01252 0.01255 0.94859 D72 -1.18226 -0.00005 0.00000 0.01290 0.01287 -1.16939 D73 0.90020 -0.00001 0.00000 0.01483 0.01480 0.91499 D74 3.03202 -0.00008 0.00000 0.01093 0.01090 3.04292 D75 0.92751 0.00038 0.00000 0.01535 0.01536 0.94286 D76 3.00996 0.00041 0.00000 0.01728 0.01729 3.02725 D77 -1.14141 0.00035 0.00000 0.01338 0.01339 -1.12801 D78 -3.08847 -0.00043 0.00000 -0.03675 -0.03679 -3.12526 D79 -1.02854 -0.00026 0.00000 -0.03551 -0.03555 -1.06409 D80 1.11976 -0.00049 0.00000 -0.04070 -0.04074 1.07902 D81 1.12011 -0.00029 0.00000 -0.04176 -0.04172 1.07838 D82 -3.10314 -0.00012 0.00000 -0.04052 -0.04049 3.13956 D83 -0.95485 -0.00035 0.00000 -0.04571 -0.04568 -1.00052 D84 -1.01435 -0.00050 0.00000 -0.04203 -0.04202 -1.05637 D85 1.04559 -0.00033 0.00000 -0.04079 -0.04078 1.00480 D86 -3.08930 -0.00056 0.00000 -0.04598 -0.04597 -3.13528 D87 -1.95026 0.00105 0.00000 0.07123 0.07107 -1.87919 D88 0.09069 0.00119 0.00000 0.07501 0.07497 0.16565 D89 2.15980 0.00125 0.00000 0.07281 0.07302 2.23282 D90 -1.56145 -0.00037 0.00000 -0.06448 -0.06448 -1.62594 D91 0.20287 0.00001 0.00000 -0.05769 -0.05771 0.14516 D92 2.78528 0.00060 0.00000 -0.04386 -0.04384 2.74144 D93 0.90141 0.00021 0.00000 0.03189 0.03193 0.93334 D94 2.95240 0.00035 0.00000 0.03281 0.03285 2.98525 D95 -1.25792 0.00035 0.00000 0.03072 0.03076 -1.22716 D96 -0.91608 0.00021 0.00000 0.04148 0.04145 -0.87463 D97 1.13491 0.00035 0.00000 0.04239 0.04237 1.17728 D98 -3.07541 0.00035 0.00000 0.04031 0.04029 -3.03512 D99 2.80112 -0.00053 0.00000 0.02739 0.02737 2.82848 D100 -1.43107 -0.00039 0.00000 0.02830 0.02828 -1.40279 D101 0.64179 -0.00039 0.00000 0.02622 0.02620 0.66799 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.354399 0.001800 NO RMS Displacement 0.055418 0.001200 NO Predicted change in Energy=-6.683540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.281135 -0.112349 -0.264231 2 6 0 2.394003 -1.139873 -0.179957 3 6 0 3.486485 -0.616460 0.771223 4 1 0 3.134065 -0.727309 1.802082 5 1 0 4.355930 -1.269636 0.661039 6 6 0 3.865492 0.843821 0.535569 7 1 0 4.635393 1.139779 1.252685 8 1 0 4.302731 0.980354 -0.457911 9 6 0 2.941352 -1.399321 -1.601002 10 1 0 3.680250 -2.201843 -1.551405 11 1 0 3.426664 -0.521816 -2.025311 12 1 0 2.137311 -1.712171 -2.269577 13 6 0 1.821020 -2.453070 0.370367 14 1 0 2.604310 -3.212248 0.337901 15 1 0 0.984866 -2.819756 -0.225728 16 1 0 1.519641 -2.355029 1.415147 17 6 0 1.480660 1.390009 -0.247432 18 6 0 2.632221 1.725246 0.717258 19 1 0 2.268879 1.621231 1.745178 20 1 0 2.879399 2.780393 0.573926 21 6 0 1.783675 1.866317 -1.687492 22 1 0 1.803260 2.958076 -1.696486 23 1 0 2.746475 1.512312 -2.053741 24 1 0 1.003057 1.532196 -2.373382 25 6 0 0.192445 2.069903 0.233149 26 1 0 0.352292 3.149763 0.221653 27 1 0 -0.647160 1.855734 -0.429260 28 1 0 -0.057023 1.767234 1.249724 29 8 0 0.225659 -0.515320 -0.906871 30 1 0 -0.601072 -0.856830 -0.231298 31 6 0 -1.369739 -1.103036 0.958193 32 1 0 -1.343594 -2.190142 0.874443 33 8 0 -0.574525 -0.561903 1.876856 34 1 0 0.029417 -1.207847 2.274063 35 6 0 -2.641569 -0.382597 0.675383 36 1 0 -3.063251 -0.702204 -0.277611 37 1 0 -3.356982 -0.649943 1.465551 38 1 0 -2.507997 0.698867 0.690078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517032 0.000000 3 C 2.487943 1.540202 0.000000 4 H 2.842741 2.155547 1.095061 0.000000 5 H 3.413181 2.138521 1.093030 1.757570 0.000000 6 C 2.869293 2.571439 1.526957 2.146506 2.173239 7 H 3.888432 3.503299 2.153176 2.458015 2.496682 8 H 3.218937 2.866333 2.174130 3.064223 2.513430 9 C 2.489895 1.544757 2.556853 3.474151 2.671082 10 H 3.431990 2.159416 2.818791 3.703842 2.494085 11 H 2.805773 2.203114 2.798774 3.844057 2.939259 12 H 2.704419 2.181725 3.502473 4.306028 3.702245 13 C 2.484586 1.534814 2.511493 2.598490 2.812611 14 H 3.423848 2.146426 2.775630 2.932472 2.635590 15 H 2.723842 2.193119 3.479443 3.620691 3.814879 16 H 2.811906 2.187572 2.702913 2.324986 3.129105 17 C 1.515642 2.690549 3.014450 3.378948 4.020722 18 C 2.483044 3.011752 2.493244 2.728317 3.455958 19 H 2.831724 3.368308 2.727346 2.503483 3.726695 20 H 3.409532 4.021496 3.456311 3.725210 4.311666 21 C 2.488641 3.417944 3.887032 4.552755 4.686821 22 H 3.428043 4.409311 4.658341 5.252912 5.472439 23 H 2.826498 3.266403 3.613821 4.475880 4.207090 24 H 2.688935 3.726365 4.546722 5.203947 5.319749 25 C 2.488946 3.914100 4.284480 4.351905 5.354458 26 H 3.426398 4.767688 4.930479 5.026699 5.979403 27 H 2.760236 4.276036 4.963861 5.093983 5.998966 28 H 2.759629 4.062362 4.297372 4.087895 5.389182 29 O 1.299770 2.370694 3.668681 3.980226 4.481794 30 H 2.024362 3.008858 4.215560 4.254722 5.053568 31 C 3.082679 3.932238 4.884119 4.597561 5.735795 32 H 3.535959 4.022991 5.081023 4.801024 5.777322 33 O 2.868768 3.657416 4.209181 3.713030 5.127230 34 H 3.034773 3.408534 3.815702 3.176873 4.617833 35 C 4.042712 5.163532 6.133264 5.894594 7.053513 36 H 4.384267 5.475648 6.633736 6.537009 7.499820 37 H 4.979285 6.001796 6.878681 6.500225 7.779478 38 H 3.990776 5.307309 6.137628 5.924811 7.140682 6 7 8 9 10 6 C 0.000000 7 H 1.092975 0.000000 8 H 1.093993 1.749919 0.000000 9 C 3.232748 4.178557 2.970331 0.000000 10 H 3.696734 4.465608 3.421928 1.092003 0.000000 11 H 2.935241 3.868744 2.341101 1.088844 1.763910 12 H 4.169957 5.174974 3.901393 1.091489 1.770935 13 C 3.882866 4.648413 4.316635 2.500365 2.685714 14 H 4.252217 4.888995 4.593023 2.675751 2.397508 15 H 4.722221 5.584798 5.050047 2.781520 3.066648 16 H 4.063166 4.684868 4.730615 3.468688 3.673164 17 C 2.568820 3.502186 2.859406 3.427264 4.409075 18 C 1.526721 2.154565 2.174049 3.902923 4.654806 19 H 2.148649 2.464697 3.066085 4.557727 5.241691 20 H 2.173514 2.497166 2.516088 4.712129 5.475496 21 C 3.212703 4.159903 2.939803 3.465846 4.490594 22 H 3.702019 4.474906 3.419475 4.504585 5.492622 23 H 2.898898 3.826127 2.291634 2.953059 3.862540 24 H 4.138767 5.147448 3.855050 3.598243 4.667553 25 C 3.884071 4.652351 4.308031 4.791254 5.796311 26 H 4.214082 4.842315 4.557862 5.542515 6.546657 27 H 4.724287 5.589892 5.026782 4.984554 6.037352 28 H 4.092534 4.734181 4.747910 5.209986 6.129200 29 O 4.144428 5.181582 4.365905 2.939092 3.897946 30 H 4.840505 5.797345 5.241553 3.836555 4.677762 31 C 5.601473 6.417051 6.206672 5.022227 5.745245 32 H 6.037743 6.854176 6.611218 5.011386 5.578879 33 O 4.846531 5.516208 5.622928 5.015791 5.704865 34 H 4.684781 5.269684 5.523868 4.850995 5.380596 35 C 6.623103 7.456881 7.166959 6.114300 6.945044 36 H 7.145554 8.062495 7.557857 6.188101 7.024691 37 H 7.433729 8.193074 8.064042 7.045163 7.812365 38 H 6.377009 7.179062 6.912534 6.272706 7.192549 11 12 13 14 15 11 H 0.000000 12 H 1.771734 0.000000 13 C 3.470894 2.760122 0.000000 14 H 3.674161 3.044217 1.091306 0.000000 15 H 3.805444 2.594647 1.090386 1.759070 0.000000 16 H 4.339834 3.791039 1.091791 1.752653 1.787295 17 C 3.256203 3.760822 3.907273 4.773466 4.238915 18 C 3.633471 4.580606 4.270445 4.952124 4.925448 19 H 4.488842 5.219879 4.323264 5.045341 5.025487 20 H 4.237937 5.368363 5.343289 6.003593 5.965766 21 C 2.918341 3.642726 4.784692 5.528786 4.973342 22 H 3.853987 4.717121 5.792469 6.546244 6.017993 23 H 2.145027 3.288610 4.738884 5.297323 5.021126 24 H 3.195934 3.438491 4.907094 5.694279 4.853064 25 C 4.719939 4.934594 4.809197 5.807683 4.974662 26 H 5.289717 5.747253 5.794050 6.749836 6.019589 27 H 4.979575 4.885692 5.029623 6.070011 4.956323 28 H 5.301101 5.413578 4.702263 5.719209 4.929803 29 O 3.390779 2.635115 2.816272 3.805372 2.520074 30 H 4.421920 3.519223 2.962518 4.018265 2.523551 31 C 5.678432 4.805095 3.514125 4.541652 3.145308 32 H 5.826427 4.714872 3.215277 4.113214 2.651135 33 O 5.589099 5.086264 3.403624 4.415621 3.456944 34 H 5.522367 5.034106 2.895596 3.794261 3.124113 35 C 6.643537 5.768731 4.928955 5.969930 4.461253 36 H 6.723541 5.659842 5.228911 6.228999 4.568804 37 H 7.630228 6.728058 5.591279 6.585894 5.140054 38 H 6.639548 6.012615 5.364449 6.446435 5.041775 16 17 18 19 20 16 H 0.000000 17 C 4.097683 0.000000 18 C 4.286435 1.539189 0.000000 19 H 4.059671 2.155283 1.095197 0.000000 20 H 5.378583 2.136414 1.093150 1.757334 0.000000 21 C 5.245555 1.546757 2.553968 3.475444 2.673978 22 H 6.163748 2.159320 2.834291 3.721425 2.518812 23 H 5.338037 2.209072 2.781516 3.830372 2.920673 24 H 5.452553 2.183572 3.499072 4.309614 3.710159 25 C 4.768500 1.533855 2.511106 2.607511 2.800115 26 H 5.752379 2.142426 2.733670 2.886320 2.578139 27 H 5.082065 2.185768 3.476474 3.645058 3.781269 28 H 4.416592 2.179046 2.741772 2.382564 3.178957 29 O 3.232752 2.374904 3.667352 3.971519 4.482948 30 H 3.074541 3.063030 4.245121 4.275963 5.098181 31 C 3.181950 3.974113 4.906415 4.613080 5.769216 32 H 2.918504 4.696009 5.582300 5.323035 6.529181 33 O 2.795354 3.542083 4.105964 3.587250 4.979775 34 H 2.067493 3.900372 4.219154 3.646723 5.188345 35 C 4.664055 4.581102 5.679579 5.410387 6.363638 36 H 5.157534 5.002539 6.270620 6.158054 6.940367 37 H 5.166363 5.522544 6.486294 6.073445 7.173190 38 H 5.106258 4.155236 5.241758 4.978205 5.776701 21 22 23 24 25 21 C 0.000000 22 H 1.091972 0.000000 23 H 1.089240 1.762816 0.000000 24 H 1.091534 1.769647 1.772590 0.000000 25 C 2.502462 2.665908 3.473305 2.782126 0.000000 26 H 2.709414 2.412739 3.686568 3.126376 1.091687 27 H 2.737192 2.970788 3.778047 2.570507 1.090684 28 H 3.467740 3.682242 4.340215 3.782315 1.089618 29 O 2.951098 3.895742 3.432364 2.635778 2.825620 30 H 3.901672 4.741424 4.487784 3.587366 3.067759 31 C 5.075501 5.797229 5.731929 4.865593 3.610214 32 H 5.726969 6.558698 6.245886 5.469089 4.573692 33 O 4.915479 5.550936 5.548064 4.993851 3.196314 34 H 5.312421 6.022183 5.788917 5.482204 3.864655 35 C 5.497597 6.045029 6.330073 5.122958 3.773853 36 H 5.663723 6.252503 6.466192 5.091136 4.306392 37 H 6.534493 7.045877 7.369732 6.205568 4.638406 38 H 5.043235 5.420946 5.983286 4.733574 3.062827 26 27 28 29 30 26 H 0.000000 27 H 1.759859 0.000000 28 H 1.770835 1.781875 0.000000 29 O 3.836983 2.571346 3.152914 0.000000 30 H 4.143290 2.720168 3.061883 1.120942 0.000000 31 C 4.646953 3.346858 3.169646 2.523721 1.437482 32 H 5.640634 4.307409 4.178148 2.905282 1.884602 33 O 4.168351 3.341918 2.466978 2.896827 2.128850 34 H 4.827567 4.141405 3.147674 3.261356 2.607214 35 C 4.652595 3.195000 3.410501 3.277521 2.282673 36 H 5.172316 3.521866 4.179507 3.353777 2.467465 37 H 5.453784 4.148718 4.096224 4.299049 3.243014 38 H 3.795730 2.460482 2.731645 3.390777 2.627830 31 32 33 34 35 31 C 0.000000 32 H 1.090641 0.000000 33 O 1.330087 2.060937 0.000000 34 H 1.923574 2.192943 0.969414 0.000000 35 C 1.488814 2.234185 2.397574 3.220401 0.000000 36 H 2.134447 2.549197 3.294719 4.041202 1.090028 37 H 2.100438 2.602950 2.814070 3.525996 1.098933 38 H 2.148108 3.120288 2.595437 3.547257 1.089781 36 37 38 36 H 0.000000 37 H 1.768509 0.000000 38 H 1.791014 1.772406 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8863713 0.5502927 0.4544574 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1082.1109588546 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01344 SCF Done: E(RB3LYP) = -638.734830652 A.U. after 12 cycles Convg = 0.7628D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000564244 -0.000124830 0.000695351 2 6 -0.000213629 0.000372159 -0.000403081 3 6 0.000155178 -0.000235917 -0.000136394 4 1 0.000257889 0.000162954 0.000022345 5 1 -0.000137645 -0.000164118 0.000071198 6 6 0.000070413 -0.000029745 -0.000099656 7 1 -0.000063234 -0.000027286 0.000064618 8 1 0.000125035 0.000025496 0.000069266 9 6 -0.000085943 0.000384170 -0.000120859 10 1 -0.000048313 -0.000019808 -0.000003602 11 1 -0.000003372 0.000065191 0.000023722 12 1 0.000068153 0.000095855 -0.000051074 13 6 0.000185410 -0.000246426 -0.000564858 14 1 0.000086210 0.000113802 0.000325900 15 1 0.000316188 -0.000258884 -0.000114234 16 1 -0.000263463 -0.000303115 0.000313580 17 6 -0.000025459 0.000073242 -0.000888297 18 6 -0.000166258 0.000234685 0.000072404 19 1 0.000057385 -0.000024245 0.000004425 20 1 -0.000051346 -0.000000918 -0.000010278 21 6 0.000042938 -0.000187085 0.000136667 22 1 0.000027196 0.000035214 0.000011256 23 1 0.000020925 -0.000108714 -0.000061526 24 1 0.000001325 0.000023143 0.000031486 25 6 -0.000123875 0.000046821 -0.000278536 26 1 0.000139197 -0.000036121 0.000394576 27 1 0.000077456 0.000155796 -0.000165396 28 1 -0.000068241 0.000198025 -0.000190140 29 8 0.001160602 -0.000496386 0.000033676 30 1 0.000422891 0.000807786 0.002047366 31 6 -0.001709359 -0.000115693 0.000426943 32 1 0.000212189 -0.000053155 0.000037753 33 8 -0.000497923 -0.000626156 -0.000412153 34 1 0.000434841 0.000157542 -0.001161024 35 6 0.000075520 -0.000279314 0.000138144 36 1 0.000103705 0.000277091 -0.000016902 37 1 0.000041818 0.000149781 -0.000084350 38 1 -0.000060160 -0.000040836 -0.000158315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047366 RMS 0.000379395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001678379 RMS 0.000326280 Search for a saddle point. Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 13 Eigenvalues --- -0.03456 -0.00018 0.00213 0.00251 0.00347 Eigenvalues --- 0.00378 0.00452 0.00566 0.00735 0.00889 Eigenvalues --- 0.00965 0.01038 0.01694 0.02249 0.02368 Eigenvalues --- 0.03547 0.03637 0.03831 0.03836 0.03935 Eigenvalues --- 0.04032 0.04241 0.04298 0.04358 0.04366 Eigenvalues --- 0.04399 0.04469 0.04568 0.04575 0.04625 Eigenvalues --- 0.04654 0.04739 0.04757 0.04797 0.05536 Eigenvalues --- 0.05809 0.05875 0.06454 0.06722 0.07078 Eigenvalues --- 0.07384 0.07922 0.08205 0.08643 0.10183 Eigenvalues --- 0.10484 0.10798 0.11713 0.11825 0.11901 Eigenvalues --- 0.12170 0.12308 0.12554 0.12701 0.13853 Eigenvalues --- 0.14216 0.14413 0.14526 0.14625 0.14928 Eigenvalues --- 0.15163 0.15299 0.15446 0.15534 0.17278 Eigenvalues --- 0.17398 0.18140 0.18224 0.18849 0.20919 Eigenvalues --- 0.22489 0.23423 0.24331 0.25971 0.26185 Eigenvalues --- 0.26283 0.26456 0.26868 0.27657 0.28905 Eigenvalues --- 0.29762 0.31506 0.32686 0.32755 0.32920 Eigenvalues --- 0.33539 0.33593 0.33638 0.33660 0.33763 Eigenvalues --- 0.33848 0.33900 0.33920 0.33993 0.34023 Eigenvalues --- 0.34122 0.34189 0.34504 0.34669 0.34794 Eigenvalues --- 0.34957 0.37593 0.38242 0.38443 0.38916 Eigenvalues --- 0.43589 0.51892 0.538981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D100 1 0.60949 -0.56662 0.17224 -0.15255 -0.13544 D91 D99 D96 D92 R33 1 -0.13043 -0.12104 0.11869 0.11778 -0.11739 RFO step: Lambda0=1.811765740D-06 Lambda=-6.94276144D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03602770 RMS(Int)= 0.00074778 Iteration 2 RMS(Cart)= 0.00095131 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86677 0.00037 0.00000 -0.00055 -0.00057 2.86621 R2 2.86415 0.00049 0.00000 -0.00171 -0.00171 2.86243 R3 2.45621 -0.00054 0.00000 -0.00050 -0.00050 2.45571 R4 2.91056 0.00005 0.00000 0.00003 0.00002 2.91058 R5 2.91917 0.00002 0.00000 0.00013 0.00013 2.91930 R6 2.90038 0.00047 0.00000 -0.00079 -0.00079 2.89959 R7 2.06937 -0.00008 0.00000 0.00003 0.00003 2.06939 R8 2.06553 -0.00002 0.00000 0.00000 0.00000 2.06553 R9 2.88553 -0.00011 0.00000 0.00083 0.00083 2.88636 R10 2.06542 -0.00001 0.00000 0.00007 0.00007 2.06549 R11 2.06735 0.00000 0.00000 -0.00013 -0.00013 2.06722 R12 2.88509 -0.00003 0.00000 0.00107 0.00108 2.88617 R13 2.06359 -0.00002 0.00000 0.00016 0.00016 2.06375 R14 2.05762 0.00004 0.00000 -0.00034 -0.00034 2.05728 R15 2.06262 -0.00004 0.00000 0.00019 0.00019 2.06281 R16 2.06227 -0.00003 0.00000 -0.00013 -0.00013 2.06214 R17 2.06053 -0.00010 0.00000 -0.00019 -0.00019 2.06034 R18 2.06319 0.00035 0.00000 0.00079 0.00079 2.06398 R19 2.90865 0.00008 0.00000 0.00098 0.00099 2.90963 R20 2.92295 -0.00015 0.00000 -0.00016 -0.00016 2.92279 R21 2.89857 0.00006 0.00000 0.00044 0.00044 2.89900 R22 2.06962 -0.00002 0.00000 -0.00007 -0.00007 2.06955 R23 2.06575 -0.00001 0.00000 0.00009 0.00009 2.06584 R24 2.06353 0.00003 0.00000 0.00001 0.00001 2.06354 R25 2.05837 0.00008 0.00000 -0.00026 -0.00026 2.05810 R26 2.06270 -0.00002 0.00000 0.00010 0.00010 2.06280 R27 2.06299 -0.00002 0.00000 -0.00009 -0.00009 2.06290 R28 2.06109 0.00001 0.00000 0.00008 0.00008 2.06117 R29 2.05908 -0.00022 0.00000 0.00056 0.00056 2.05964 R30 2.11827 0.00114 0.00000 -0.00097 -0.00097 2.11730 R31 2.71645 0.00001 0.00000 -0.00822 -0.00822 2.70822 R32 2.06101 0.00005 0.00000 0.00000 0.00000 2.06101 R33 2.51350 -0.00130 0.00000 0.00048 0.00048 2.51398 R34 2.81345 -0.00021 0.00000 0.00132 0.00132 2.81477 R35 1.83193 -0.00031 0.00000 0.00039 0.00039 1.83232 R36 2.05986 -0.00011 0.00000 0.00065 0.00065 2.06051 R37 2.07668 -0.00012 0.00000 -0.00028 -0.00028 2.07641 R38 2.05939 -0.00005 0.00000 -0.00064 -0.00064 2.05875 A1 2.18242 -0.00036 0.00000 -0.00288 -0.00297 2.17946 A2 1.99674 0.00041 0.00000 0.00318 0.00320 1.99993 A3 2.00391 -0.00023 0.00000 0.00431 0.00433 2.00824 A4 1.90124 0.00015 0.00000 -0.00307 -0.00310 1.89814 A5 1.89926 -0.00030 0.00000 0.00118 0.00119 1.90045 A6 1.90242 0.00038 0.00000 0.00076 0.00078 1.90320 A7 1.95396 -0.00005 0.00000 0.00020 0.00020 1.95417 A8 1.91148 -0.00017 0.00000 0.00138 0.00140 1.91288 A9 1.89486 0.00001 0.00000 -0.00042 -0.00043 1.89443 A10 1.89514 0.00012 0.00000 0.00043 0.00043 1.89557 A11 1.87432 0.00005 0.00000 0.00085 0.00087 1.87518 A12 1.98859 -0.00013 0.00000 -0.00080 -0.00085 1.98774 A13 1.86544 -0.00008 0.00000 -0.00001 -0.00002 1.86542 A14 1.89860 0.00008 0.00000 -0.00112 -0.00111 1.89750 A15 1.93745 -0.00003 0.00000 0.00072 0.00074 1.93819 A16 1.90979 -0.00009 0.00000 -0.00133 -0.00133 1.90847 A17 1.93768 -0.00013 0.00000 0.00084 0.00084 1.93852 A18 1.91055 0.00035 0.00000 0.00164 0.00162 1.91217 A19 1.85512 0.00004 0.00000 -0.00017 -0.00018 1.85494 A20 1.91198 0.00001 0.00000 -0.00212 -0.00210 1.90988 A21 1.93785 -0.00020 0.00000 0.00099 0.00099 1.93884 A22 1.89801 0.00000 0.00000 -0.00075 -0.00075 1.89726 A23 1.96173 -0.00010 0.00000 0.00140 0.00140 1.96313 A24 1.92901 0.00011 0.00000 -0.00017 -0.00017 1.92885 A25 1.88428 0.00005 0.00000 -0.00063 -0.00063 1.88365 A26 1.89191 -0.00002 0.00000 -0.00061 -0.00062 1.89130 A27 1.89719 -0.00004 0.00000 0.00067 0.00067 1.89786 A28 1.89293 -0.00016 0.00000 -0.00051 -0.00051 1.89241 A29 1.95842 0.00010 0.00000 -0.00003 -0.00003 1.95840 A30 1.94910 0.00052 0.00000 0.00099 0.00099 1.95009 A31 1.87570 -0.00005 0.00000 0.00267 0.00267 1.87837 A32 1.86405 -0.00026 0.00000 -0.00069 -0.00069 1.86336 A33 1.91948 -0.00019 0.00000 -0.00235 -0.00235 1.91713 A34 1.89793 0.00002 0.00000 -0.00077 -0.00080 1.89713 A35 1.89728 -0.00014 0.00000 0.00249 0.00250 1.89978 A36 1.90952 0.00026 0.00000 -0.00201 -0.00201 1.90751 A37 1.94968 0.00008 0.00000 0.00044 0.00044 1.95012 A38 1.91286 -0.00012 0.00000 -0.00083 -0.00082 1.91204 A39 1.89625 -0.00010 0.00000 0.00065 0.00064 1.89689 A40 1.98671 -0.00008 0.00000 0.00228 0.00226 1.98897 A41 1.90166 0.00014 0.00000 -0.00096 -0.00095 1.90070 A42 1.93800 -0.00010 0.00000 -0.00068 -0.00067 1.93733 A43 1.89585 0.00001 0.00000 -0.00033 -0.00032 1.89553 A44 1.87258 0.00005 0.00000 -0.00044 -0.00043 1.87215 A45 1.86476 -0.00001 0.00000 0.00000 0.00000 1.86476 A46 1.89554 0.00002 0.00000 -0.00074 -0.00074 1.89480 A47 1.96723 0.00000 0.00000 0.00001 0.00001 1.96724 A48 1.92908 -0.00003 0.00000 0.00077 0.00077 1.92985 A49 1.88212 0.00002 0.00000 -0.00032 -0.00032 1.88180 A50 1.88988 0.00001 0.00000 -0.00056 -0.00056 1.88932 A51 1.89797 -0.00002 0.00000 0.00076 0.00076 1.89873 A52 1.88829 -0.00008 0.00000 -0.00036 -0.00036 1.88792 A53 1.94894 -0.00007 0.00000 0.00142 0.00142 1.95036 A54 1.94064 0.00026 0.00000 -0.00028 -0.00028 1.94036 A55 1.87607 0.00009 0.00000 0.00061 0.00061 1.87668 A56 1.89454 -0.00022 0.00000 -0.00186 -0.00186 1.89268 A57 1.91328 0.00001 0.00000 0.00039 0.00039 1.91367 A58 1.97728 0.00168 0.00000 -0.00417 -0.00417 1.97311 A59 1.66530 -0.00028 0.00000 0.00173 0.00174 1.66704 A60 1.75396 -0.00147 0.00000 0.00046 0.00046 1.75442 A61 1.78926 0.00115 0.00000 0.00314 0.00314 1.79241 A62 2.03111 -0.00036 0.00000 -0.00001 -0.00003 2.03108 A63 2.08085 0.00014 0.00000 -0.00320 -0.00319 2.07766 A64 2.03204 0.00051 0.00000 0.00024 0.00022 2.03226 A65 1.96533 -0.00070 0.00000 -0.00376 -0.00376 1.96157 A66 1.93335 0.00009 0.00000 0.00203 0.00203 1.93539 A67 1.87740 0.00016 0.00000 0.00025 0.00025 1.87765 A68 1.95297 0.00003 0.00000 -0.00233 -0.00232 1.95065 A69 1.88122 0.00001 0.00000 -0.00386 -0.00386 1.87736 A70 1.92856 -0.00020 0.00000 -0.00011 -0.00011 1.92845 A71 1.88759 -0.00008 0.00000 0.00400 0.00400 1.89159 A72 3.24985 0.00044 0.00000 -0.00906 -0.00906 3.24080 A73 3.67641 -0.00129 0.00000 -0.04100 -0.04100 3.63542 D1 0.63517 0.00038 0.00000 0.02186 0.02186 0.65702 D2 -1.49951 0.00054 0.00000 0.02279 0.02279 -1.47672 D3 2.72002 0.00048 0.00000 0.02218 0.02217 2.74220 D4 -2.99896 -0.00008 0.00000 0.03384 0.03384 -2.96512 D5 1.14955 0.00008 0.00000 0.03477 0.03477 1.18432 D6 -0.91410 0.00002 0.00000 0.03416 0.03415 -0.87995 D7 -0.64263 -0.00040 0.00000 -0.01496 -0.01495 -0.65758 D8 1.48355 -0.00037 0.00000 -0.01338 -0.01338 1.47018 D9 -2.73138 -0.00042 0.00000 -0.01230 -0.01230 -2.74368 D10 2.99326 -0.00009 0.00000 -0.02670 -0.02669 2.96657 D11 -1.16374 -0.00006 0.00000 -0.02511 -0.02511 -1.18886 D12 0.90451 -0.00012 0.00000 -0.02404 -0.02404 0.88047 D13 1.73634 0.00036 0.00000 0.01961 0.01960 1.75594 D14 -1.84589 -0.00012 0.00000 0.02824 0.02825 -1.81763 D15 1.32446 0.00007 0.00000 -0.01352 -0.01353 1.31093 D16 -2.94747 0.00006 0.00000 -0.01289 -0.01288 -2.96035 D17 -0.79424 -0.00003 0.00000 -0.01187 -0.01186 -0.80610 D18 -2.85742 -0.00024 0.00000 -0.01397 -0.01398 -2.87140 D19 -0.84617 -0.00024 0.00000 -0.01333 -0.01333 -0.85950 D20 1.30706 -0.00034 0.00000 -0.01232 -0.01231 1.29475 D21 -0.75475 -0.00037 0.00000 -0.01344 -0.01344 -0.76819 D22 1.25650 -0.00038 0.00000 -0.01280 -0.01280 1.24371 D23 -2.87345 -0.00048 0.00000 -0.01178 -0.01178 -2.88523 D24 -3.05537 -0.00010 0.00000 0.01348 0.01346 -3.04191 D25 1.14250 -0.00010 0.00000 0.01388 0.01387 1.15636 D26 -0.98054 -0.00006 0.00000 0.01217 0.01215 -0.96839 D27 1.12535 -0.00005 0.00000 0.01640 0.01641 1.14176 D28 -0.95996 -0.00005 0.00000 0.01680 0.01682 -0.94315 D29 -3.08300 -0.00001 0.00000 0.01509 0.01510 -3.06790 D30 -0.98696 0.00019 0.00000 0.01483 0.01483 -0.97214 D31 -3.07228 0.00019 0.00000 0.01523 0.01523 -3.05704 D32 1.08787 0.00023 0.00000 0.01352 0.01352 1.10139 D33 3.04846 0.00003 0.00000 0.01889 0.01891 3.06737 D34 0.97917 0.00014 0.00000 0.01594 0.01595 0.99512 D35 -1.18528 -0.00008 0.00000 0.01831 0.01832 -1.16695 D36 -1.15623 0.00033 0.00000 0.01644 0.01643 -1.13981 D37 3.05766 0.00044 0.00000 0.01348 0.01347 3.07113 D38 0.89321 0.00022 0.00000 0.01586 0.01584 0.90906 D39 0.98205 0.00017 0.00000 0.01728 0.01728 0.99933 D40 -1.08724 0.00027 0.00000 0.01432 0.01432 -1.07292 D41 3.03150 0.00005 0.00000 0.01669 0.01669 3.04819 D42 3.13242 0.00002 0.00000 -0.00495 -0.00496 3.12746 D43 -1.10856 -0.00006 0.00000 -0.00548 -0.00549 -1.11405 D44 1.03694 -0.00015 0.00000 -0.00254 -0.00256 1.03439 D45 1.01564 -0.00011 0.00000 -0.00415 -0.00415 1.01150 D46 3.05784 -0.00019 0.00000 -0.00468 -0.00468 3.05317 D47 -1.07983 -0.00028 0.00000 -0.00174 -0.00175 -1.08158 D48 -1.03221 -0.00004 0.00000 -0.00387 -0.00388 -1.03609 D49 1.00999 -0.00012 0.00000 -0.00440 -0.00441 1.00558 D50 -3.12769 -0.00021 0.00000 -0.00147 -0.00148 -3.12917 D51 -1.04629 0.00006 0.00000 0.01001 0.01002 -1.03627 D52 1.07236 0.00012 0.00000 0.01043 0.01043 1.08279 D53 3.12157 0.00013 0.00000 0.00945 0.00946 3.13103 D54 -3.14043 -0.00005 0.00000 0.01194 0.01194 -3.12849 D55 -1.02178 0.00001 0.00000 0.01236 0.01236 -1.00943 D56 1.02743 0.00002 0.00000 0.01138 0.01138 1.03881 D57 1.09912 0.00001 0.00000 0.01286 0.01286 1.11198 D58 -3.06542 0.00007 0.00000 0.01328 0.01328 -3.05215 D59 -1.01622 0.00008 0.00000 0.01230 0.01230 -1.00391 D60 0.81031 0.00011 0.00000 -0.00181 -0.00181 0.80849 D61 -1.31157 -0.00002 0.00000 -0.00187 -0.00187 -1.31343 D62 2.96171 -0.00004 0.00000 -0.00148 -0.00148 2.96022 D63 -1.28364 0.00021 0.00000 -0.00467 -0.00467 -1.28832 D64 2.87767 0.00008 0.00000 -0.00473 -0.00473 2.87294 D65 0.86776 0.00006 0.00000 -0.00434 -0.00434 0.86341 D66 2.89697 0.00037 0.00000 -0.00521 -0.00521 2.89176 D67 0.77510 0.00024 0.00000 -0.00527 -0.00527 0.76984 D68 -1.23481 0.00022 0.00000 -0.00488 -0.00488 -1.23970 D69 3.01946 0.00008 0.00000 -0.03072 -0.03071 2.98875 D70 -1.17934 0.00012 0.00000 -0.03160 -0.03159 -1.21093 D71 0.94859 0.00008 0.00000 -0.03005 -0.03004 0.91855 D72 -1.16939 0.00007 0.00000 -0.02977 -0.02978 -1.19917 D73 0.91499 0.00011 0.00000 -0.03065 -0.03066 0.88433 D74 3.04292 0.00007 0.00000 -0.02910 -0.02911 3.01381 D75 0.94286 -0.00009 0.00000 -0.03010 -0.03010 0.91276 D76 3.02725 -0.00005 0.00000 -0.03098 -0.03098 2.99627 D77 -1.12801 -0.00009 0.00000 -0.02943 -0.02943 -1.15744 D78 -3.12526 -0.00012 0.00000 -0.01258 -0.01259 -3.13785 D79 -1.06409 -0.00011 0.00000 -0.01123 -0.01123 -1.07532 D80 1.07902 0.00003 0.00000 -0.00991 -0.00991 1.06910 D81 1.07838 -0.00024 0.00000 -0.00992 -0.00991 1.06847 D82 3.13956 -0.00022 0.00000 -0.00857 -0.00856 3.13100 D83 -1.00052 -0.00008 0.00000 -0.00725 -0.00724 -1.00776 D84 -1.05637 -0.00020 0.00000 -0.01035 -0.01035 -1.06672 D85 1.00480 -0.00019 0.00000 -0.00900 -0.00900 0.99581 D86 -3.13528 -0.00004 0.00000 -0.00768 -0.00768 3.14023 D87 -1.87919 -0.00006 0.00000 -0.03209 -0.03211 -1.91130 D88 0.16565 -0.00074 0.00000 -0.02998 -0.02999 0.13566 D89 2.23282 -0.00035 0.00000 -0.02684 -0.02681 2.20601 D90 -1.62594 0.00128 0.00000 0.02452 0.02452 -1.60141 D91 0.14516 0.00005 0.00000 0.02677 0.02677 0.17193 D92 2.74144 0.00061 0.00000 0.02046 0.02046 2.76190 D93 0.93334 0.00032 0.00000 -0.07938 -0.07938 0.85396 D94 2.98525 0.00047 0.00000 -0.08276 -0.08276 2.90249 D95 -1.22716 0.00049 0.00000 -0.07905 -0.07905 -1.30620 D96 -0.87463 -0.00012 0.00000 -0.08228 -0.08228 -0.95690 D97 1.17728 0.00003 0.00000 -0.08566 -0.08566 1.09163 D98 -3.03512 0.00005 0.00000 -0.08195 -0.08195 -3.11707 D99 2.82848 -0.00054 0.00000 -0.07686 -0.07686 2.75163 D100 -1.40279 -0.00039 0.00000 -0.08024 -0.08024 -1.48303 D101 0.66799 -0.00036 0.00000 -0.07653 -0.07653 0.59146 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.224202 0.001800 NO RMS Displacement 0.035882 0.001200 NO Predicted change in Energy=-2.260231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.280562 -0.127017 -0.270916 2 6 0 2.401998 -1.144967 -0.189450 3 6 0 3.479041 -0.618907 0.777758 4 1 0 3.112635 -0.731644 1.803540 5 1 0 4.352780 -1.268270 0.679651 6 6 0 3.854274 0.843947 0.549278 7 1 0 4.609285 1.142649 1.280998 8 1 0 4.309385 0.983994 -0.435575 9 6 0 2.965650 -1.382658 -1.607999 10 1 0 3.701328 -2.188465 -1.562068 11 1 0 3.459357 -0.500886 -2.012874 12 1 0 2.168783 -1.683028 -2.290900 13 6 0 1.837876 -2.470108 0.339833 14 1 0 2.634618 -3.215565 0.322644 15 1 0 1.020969 -2.845806 -0.276803 16 1 0 1.509464 -2.383929 1.377930 17 6 0 1.472368 1.375495 -0.261422 18 6 0 2.614580 1.721142 0.711506 19 1 0 2.242105 1.622862 1.736675 20 1 0 2.859080 2.776261 0.563113 21 6 0 1.783167 1.848675 -1.700762 22 1 0 1.765691 2.940355 -1.719218 23 1 0 2.763661 1.525141 -2.047313 24 1 0 1.025944 1.482847 -2.396711 25 6 0 0.176475 2.048928 0.208225 26 1 0 0.333526 3.129206 0.204499 27 1 0 -0.656113 1.835741 -0.463361 28 1 0 -0.082082 1.741590 1.221442 29 8 0 0.217382 -0.542348 -0.892092 30 1 0 -0.601457 -0.859613 -0.196242 31 6 0 -1.375358 -1.085201 0.988683 32 1 0 -1.378899 -2.172702 0.906084 33 8 0 -0.567704 -0.565085 1.908997 34 1 0 0.032225 -1.225055 2.289377 35 6 0 -2.630840 -0.334605 0.707576 36 1 0 -3.019782 -0.583562 -0.280179 37 1 0 -3.379041 -0.650234 1.447785 38 1 0 -2.487754 0.741349 0.801060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516732 0.000000 3 C 2.484951 1.540212 0.000000 4 H 2.832920 2.155887 1.095076 0.000000 5 H 3.412412 2.139180 1.093031 1.757570 0.000000 6 C 2.870450 2.571110 1.527399 2.146087 2.174159 7 H 3.885985 3.502501 2.152622 2.454788 2.497987 8 H 3.230360 2.869003 2.175073 3.064190 2.513624 9 C 2.490772 1.544825 2.557093 3.476208 2.677790 10 H 3.431726 2.158988 2.826253 3.714324 2.509273 11 H 2.814487 2.204024 2.793196 3.839073 2.938839 12 H 2.700081 2.181740 3.502255 4.308181 3.710261 13 C 2.484691 1.534396 2.512398 2.605706 2.807958 14 H 3.424166 2.145630 2.768178 2.931112 2.621353 15 H 2.731161 2.192653 3.480416 3.629404 3.808463 16 H 2.804415 2.188224 2.711963 2.341228 3.133167 17 C 1.514735 2.687400 3.014012 3.375586 4.021428 18 C 2.482025 3.011892 2.495499 2.730707 3.458170 19 H 2.831442 3.375855 2.734056 2.511174 3.732411 20 H 3.408276 4.018868 3.457975 3.729389 4.313114 21 C 2.490066 3.410118 3.886902 4.550347 4.688776 22 H 3.426617 4.408507 4.673201 5.263807 5.491824 23 H 2.843377 3.272909 3.617974 4.477045 4.214828 24 H 2.678711 3.697422 4.529052 5.186555 5.300989 25 C 2.486629 3.913063 4.283533 4.347143 5.354210 26 H 3.424308 4.764695 4.926585 5.018619 5.976451 27 H 2.764084 4.279215 4.966404 5.092520 6.002530 28 H 2.752385 4.061216 4.295393 4.081904 5.387095 29 O 1.299504 2.372636 3.665062 3.960398 4.483174 30 H 2.020957 3.016987 4.202032 4.220187 5.047638 31 C 3.091702 3.957270 4.881302 4.575049 5.739388 32 H 3.555684 4.068367 5.101992 4.801662 5.807014 33 O 2.891368 3.682237 4.202230 3.685614 5.120246 34 H 3.052726 3.430280 3.812210 3.157280 4.610887 35 C 4.037277 5.175982 6.116894 5.860570 7.045811 36 H 4.324521 5.451523 6.584465 6.478453 7.466242 37 H 4.993955 6.028740 6.890805 6.501926 7.794424 38 H 4.012904 5.333758 6.119925 5.876992 7.130653 6 7 8 9 10 6 C 0.000000 7 H 1.093013 0.000000 8 H 1.093926 1.749781 0.000000 9 C 3.225100 4.174328 2.963316 0.000000 10 H 3.698202 4.472552 3.420996 1.092089 0.000000 11 H 2.920472 3.856569 2.327077 1.088665 1.763434 12 H 4.158497 5.167102 3.890683 1.091592 1.770694 13 C 3.884931 4.649570 4.317457 2.499694 2.677499 14 H 4.244828 4.879731 4.584325 2.682632 2.396861 15 H 4.724861 5.586638 5.050372 2.773927 3.044393 16 H 4.074799 4.696279 4.740387 3.469697 3.672337 17 C 2.571625 3.503359 2.869193 3.413292 4.400199 18 C 1.527296 2.153561 2.175212 3.890620 4.651364 19 H 2.148420 2.458005 3.066019 4.554505 5.247595 20 H 2.173577 2.499453 2.512565 4.692727 5.465736 21 C 3.218951 4.168489 2.954682 3.442147 4.471809 22 H 3.728697 4.507668 3.456222 4.487841 5.484176 23 H 2.897542 3.824955 2.297782 2.947726 3.860771 24 H 4.133582 5.146028 3.856928 3.549034 4.618749 25 C 3.885164 4.649945 4.316191 4.780580 5.789130 26 H 4.211526 4.836050 4.562793 5.529027 6.537620 27 H 4.727862 5.589953 5.038096 4.978499 6.032303 28 H 4.092978 4.729821 4.754434 5.201474 6.124332 29 O 4.150464 5.181732 4.391198 2.961692 3.911067 30 H 4.828194 5.774350 5.250955 3.871806 4.705877 31 C 5.591399 6.392552 6.215013 5.067109 5.787595 32 H 6.050916 6.854959 6.642391 5.081327 5.648073 33 O 4.836124 5.487435 5.628735 5.051957 5.736574 34 H 4.681535 5.250936 5.531669 4.880508 5.405932 35 C 6.593235 7.411511 7.156271 6.146625 6.977423 36 H 7.069542 7.976198 7.496537 6.182803 7.027963 37 H 7.440479 8.188748 8.082675 7.080209 7.845826 38 H 6.347854 7.124559 6.912977 6.328869 7.243819 11 12 13 14 15 11 H 0.000000 12 H 1.772100 0.000000 13 C 3.470196 2.765818 0.000000 14 H 3.674822 3.065335 1.091238 0.000000 15 H 3.802411 2.593476 1.090288 1.760659 0.000000 16 H 4.341138 3.792924 1.092211 1.752489 1.786084 17 C 3.245999 3.736085 3.909445 4.771770 4.245395 18 C 3.615702 4.560871 4.278783 4.952039 4.936939 19 H 4.477848 5.211107 4.343612 5.056078 5.051164 20 H 4.211381 5.339209 5.349494 6.000848 5.974257 21 C 2.903009 3.601373 4.776913 5.519571 4.964550 22 H 3.846671 4.676000 5.789474 6.543668 6.009562 23 H 2.142420 3.271935 4.745267 5.301664 5.027610 24 H 3.162914 3.367497 4.875834 5.661960 4.819883 25 C 4.712976 4.913492 4.816561 5.811235 4.990676 26 H 5.278743 5.723004 5.799456 6.750192 6.033655 27 H 4.979750 4.868436 5.040380 6.079671 4.976373 28 H 5.294458 5.397309 4.711886 5.723782 4.950319 29 O 3.430492 2.658153 2.803551 3.803248 2.515999 30 H 4.463075 3.569289 2.971769 4.036326 2.565875 31 C 5.720598 4.865593 3.558630 4.589332 3.231651 32 H 5.892708 4.800680 3.279746 4.187635 2.758923 33 O 5.621602 5.135882 3.446477 4.449317 3.535999 34 H 5.547884 5.074796 2.934494 3.821337 3.192135 35 C 6.672255 5.817686 4.966390 6.014412 4.539916 36 H 6.707332 5.672127 5.247887 6.266025 4.630921 37 H 7.665647 6.769252 5.635221 6.634075 5.211029 38 H 6.695484 6.092713 5.407149 6.490358 5.132310 16 17 18 19 20 16 H 0.000000 17 C 4.101478 0.000000 18 C 4.303140 1.539711 0.000000 19 H 4.088990 2.155476 1.095157 0.000000 20 H 5.395642 2.136580 1.093195 1.757337 0.000000 21 C 5.241011 1.546672 2.554710 3.475282 2.672665 22 H 6.164900 2.158702 2.848774 3.729069 2.536033 23 H 5.346600 2.208900 2.769788 3.821013 2.896331 24 H 5.425280 2.184096 3.498794 4.310862 3.714010 25 C 4.774442 1.534086 2.510993 2.604711 2.802022 26 H 5.757988 2.142323 2.728169 2.873901 2.575189 27 H 5.087798 2.187015 3.477193 3.644878 3.780847 28 H 4.424637 2.179273 2.744529 2.383570 3.186593 29 O 3.195918 2.377153 3.666261 3.962077 4.484346 30 H 3.042621 3.049706 4.222226 4.240836 5.076565 31 C 3.187539 3.965770 4.885898 4.580299 5.746518 32 H 2.934263 4.699201 5.581017 5.311107 6.524594 33 O 2.811557 3.555061 4.097285 3.565365 4.971804 34 H 2.087094 3.917072 4.223543 3.646873 5.194384 35 C 4.668107 4.549694 5.633874 5.351290 6.311701 36 H 5.148273 4.900782 6.167749 6.051732 6.823530 37 H 5.187298 5.528212 6.487605 6.070230 7.172005 38 H 5.106652 4.148925 5.196328 4.901429 5.725917 21 22 23 24 25 21 C 0.000000 22 H 1.091977 0.000000 23 H 1.089101 1.762505 0.000000 24 H 1.091587 1.769337 1.773000 0.000000 25 C 2.503156 2.652411 3.472079 2.797809 0.000000 26 H 2.715003 2.405712 3.680929 3.155350 1.091640 27 H 2.735217 2.943210 3.781564 2.586830 1.090724 28 H 3.468415 3.674070 4.339339 3.792849 1.089917 29 O 2.970290 3.900080 3.477439 2.649352 2.815508 30 H 3.909582 4.728911 4.520789 3.602445 3.037826 31 C 5.081046 5.779622 5.758701 4.880780 3.583304 32 H 5.741583 6.551642 6.289467 5.482222 4.552841 33 O 4.937933 5.558488 5.578478 5.027211 3.206165 34 H 5.332431 6.035262 5.816460 5.502693 3.882135 35 C 5.481812 5.995347 6.336301 5.129502 3.716396 36 H 5.567957 6.114702 6.404498 5.011751 4.169485 37 H 6.542651 7.027838 7.394643 6.223670 4.632891 38 H 5.072086 5.411029 6.025357 4.808496 3.026440 26 27 28 29 30 26 H 0.000000 27 H 1.760247 0.000000 28 H 1.769854 1.782396 0.000000 29 O 3.833577 2.569458 3.126192 0.000000 30 H 4.116486 2.709109 3.007629 1.120428 0.000000 31 C 4.614808 3.340307 3.117288 2.523653 1.433130 32 H 5.615589 4.297140 4.135560 2.905099 1.882483 33 O 4.167170 3.376368 2.455464 2.909119 2.126010 34 H 4.837054 4.173710 3.155081 3.259159 2.591024 35 C 4.586778 3.159279 3.327282 3.273295 2.282744 36 H 5.026353 3.387258 4.036245 3.294748 2.435477 37 H 5.441789 4.152937 4.079459 4.291960 3.234446 38 H 3.743977 2.480195 2.639026 3.439826 2.667548 31 32 33 34 35 31 C 0.000000 32 H 1.090638 0.000000 33 O 1.330340 2.061142 0.000000 34 H 1.921629 2.191531 0.969621 0.000000 35 C 1.489513 2.232792 2.398554 3.222873 0.000000 36 H 2.136769 2.573923 3.287175 4.040902 1.090374 37 H 2.101122 2.571364 2.850190 3.560258 1.098788 38 H 2.146838 3.119660 2.573108 3.525923 1.089445 36 37 38 36 H 0.000000 37 H 1.766174 0.000000 38 H 1.790955 1.774583 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8857001 0.5493731 0.4548740 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1081.8129999341 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01346 SCF Done: E(RB3LYP) = -638.734932444 A.U. after 12 cycles Convg = 0.3291D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000090039 -0.000449002 0.000510687 2 6 -0.000332626 0.000379775 -0.000060157 3 6 0.000121554 -0.000075456 -0.000170779 4 1 0.000196404 0.000018965 0.000019411 5 1 -0.000079178 -0.000079985 -0.000025217 6 6 -0.000008912 -0.000004972 0.000056140 7 1 0.000000332 0.000022146 -0.000022478 8 1 0.000012180 -0.000035518 0.000000678 9 6 -0.000122591 0.000193724 -0.000118785 10 1 -0.000024175 0.000002553 0.000001821 11 1 -0.000051275 0.000135924 0.000006052 12 1 0.000041861 0.000083193 -0.000035387 13 6 0.000021721 -0.000140046 -0.000117311 14 1 0.000083917 0.000077111 0.000201498 15 1 0.000284303 -0.000223790 -0.000101128 16 1 -0.000234076 -0.000209915 0.000052444 17 6 -0.000133181 -0.000035874 -0.000600496 18 6 -0.000110984 0.000231525 0.000002459 19 1 -0.000007870 -0.000034503 -0.000026455 20 1 -0.000004291 -0.000006323 0.000026340 21 6 -0.000114483 -0.000114459 0.000108333 22 1 0.000117765 0.000045985 -0.000004164 23 1 0.000054443 -0.000218019 -0.000125850 24 1 -0.000030957 0.000068527 0.000037732 25 6 -0.000062858 0.000189243 -0.000165667 26 1 0.000132344 -0.000029972 0.000312617 27 1 0.000172918 0.000193506 -0.000178001 28 1 0.000085743 0.000275922 -0.000374630 29 8 0.001850129 0.000518691 0.000079986 30 1 -0.000406907 0.000352596 0.001667240 31 6 -0.002343840 -0.000322241 0.000325464 32 1 0.000424905 -0.000089547 -0.000226868 33 8 -0.000025116 -0.000867394 -0.000450921 34 1 0.000256954 0.000295087 -0.000663506 35 6 0.000377108 -0.000419434 0.000186020 36 1 -0.000044157 0.000086583 0.000065493 37 1 0.000084607 0.000271998 0.000100203 38 1 -0.000091675 -0.000086606 -0.000292818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343840 RMS 0.000388063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003107606 RMS 0.000430815 Search for a saddle point. Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.03490 -0.00153 0.00196 0.00258 0.00318 Eigenvalues --- 0.00365 0.00403 0.00539 0.00587 0.00820 Eigenvalues --- 0.00962 0.01113 0.01708 0.02260 0.02374 Eigenvalues --- 0.03565 0.03596 0.03830 0.03836 0.03935 Eigenvalues --- 0.04033 0.04242 0.04298 0.04351 0.04366 Eigenvalues --- 0.04400 0.04469 0.04572 0.04582 0.04645 Eigenvalues --- 0.04657 0.04745 0.04760 0.04806 0.05540 Eigenvalues --- 0.05809 0.05890 0.06454 0.06730 0.07078 Eigenvalues --- 0.07384 0.07920 0.08206 0.08646 0.10186 Eigenvalues --- 0.10487 0.10812 0.11713 0.11825 0.11901 Eigenvalues --- 0.12170 0.12308 0.12555 0.12710 0.13853 Eigenvalues --- 0.14216 0.14416 0.14527 0.14630 0.14935 Eigenvalues --- 0.15168 0.15322 0.15448 0.15545 0.17279 Eigenvalues --- 0.17461 0.18142 0.18244 0.18853 0.20930 Eigenvalues --- 0.22496 0.23509 0.24460 0.25974 0.26192 Eigenvalues --- 0.26285 0.26473 0.26878 0.27657 0.29294 Eigenvalues --- 0.29790 0.31518 0.32687 0.32755 0.32920 Eigenvalues --- 0.33539 0.33594 0.33638 0.33661 0.33768 Eigenvalues --- 0.33850 0.33902 0.33920 0.33994 0.34025 Eigenvalues --- 0.34125 0.34197 0.34510 0.34670 0.34806 Eigenvalues --- 0.34959 0.37804 0.38254 0.38458 0.38919 Eigenvalues --- 0.43629 0.51897 0.539541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D96 D101 1 0.60702 -0.56546 0.17228 0.13704 -0.13204 D92 D97 D91 R33 D100 1 0.12823 0.12379 -0.11854 -0.11681 -0.11448 RFO step: Lambda0=8.275539880D-06 Lambda=-1.56475484D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03425604 RMS(Int)= 0.00066529 Iteration 2 RMS(Cart)= 0.00089452 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86621 -0.00004 0.00000 0.00030 0.00028 2.86649 R2 2.86243 0.00077 0.00000 -0.00128 -0.00130 2.86113 R3 2.45571 -0.00041 0.00000 0.00029 0.00029 2.45599 R4 2.91058 -0.00006 0.00000 0.00041 0.00041 2.91098 R5 2.91930 0.00000 0.00000 0.00047 0.00047 2.91977 R6 2.89959 0.00039 0.00000 0.00037 0.00037 2.89995 R7 2.06939 -0.00005 0.00000 0.00003 0.00003 2.06942 R8 2.06553 -0.00001 0.00000 0.00008 0.00008 2.06561 R9 2.88636 -0.00023 0.00000 0.00135 0.00136 2.88773 R10 2.06549 -0.00001 0.00000 0.00010 0.00010 2.06560 R11 2.06722 0.00001 0.00000 -0.00013 -0.00013 2.06709 R12 2.88617 -0.00011 0.00000 0.00122 0.00125 2.88742 R13 2.06375 -0.00002 0.00000 0.00016 0.00016 2.06390 R14 2.05728 0.00008 0.00000 -0.00081 -0.00081 2.05647 R15 2.06281 -0.00003 0.00000 0.00004 0.00004 2.06285 R16 2.06214 0.00000 0.00000 -0.00001 -0.00001 2.06213 R17 2.06034 -0.00008 0.00000 -0.00020 -0.00020 2.06014 R18 2.06398 0.00011 0.00000 -0.00022 -0.00022 2.06376 R19 2.90963 0.00000 0.00000 0.00073 0.00073 2.91036 R20 2.92279 -0.00006 0.00000 -0.00127 -0.00127 2.92152 R21 2.89900 -0.00014 0.00000 0.00033 0.00033 2.89933 R22 2.06955 -0.00003 0.00000 0.00009 0.00009 2.06964 R23 2.06584 -0.00001 0.00000 -0.00012 -0.00012 2.06572 R24 2.06354 0.00004 0.00000 0.00008 0.00008 2.06361 R25 2.05810 0.00016 0.00000 -0.00126 -0.00126 2.05684 R26 2.06280 -0.00002 0.00000 0.00022 0.00022 2.06302 R27 2.06290 -0.00001 0.00000 -0.00009 -0.00009 2.06281 R28 2.06117 -0.00006 0.00000 -0.00052 -0.00052 2.06065 R29 2.05964 -0.00045 0.00000 0.00083 0.00083 2.06047 R30 2.11730 0.00197 0.00000 0.00096 0.00096 2.11827 R31 2.70822 0.00034 0.00000 0.00105 0.00105 2.70927 R32 2.06101 0.00010 0.00000 0.00044 0.00044 2.06145 R33 2.51398 -0.00084 0.00000 0.00111 0.00111 2.51508 R34 2.81477 -0.00053 0.00000 -0.00089 -0.00089 2.81389 R35 1.83232 -0.00030 0.00000 -0.00049 -0.00049 1.83183 R36 2.06051 -0.00007 0.00000 -0.00070 -0.00070 2.05981 R37 2.07641 -0.00007 0.00000 -0.00031 -0.00031 2.07610 R38 2.05875 -0.00012 0.00000 0.00023 0.00023 2.05898 A1 2.17946 -0.00036 0.00000 -0.00381 -0.00391 2.17555 A2 1.99993 0.00002 0.00000 0.00117 0.00122 2.00115 A3 2.00824 0.00009 0.00000 0.00396 0.00400 2.01224 A4 1.89814 0.00020 0.00000 -0.00272 -0.00275 1.89539 A5 1.90045 -0.00032 0.00000 0.00356 0.00357 1.90402 A6 1.90320 0.00026 0.00000 0.00140 0.00141 1.90461 A7 1.95417 -0.00004 0.00000 -0.00035 -0.00034 1.95382 A8 1.91288 -0.00017 0.00000 -0.00052 -0.00051 1.91237 A9 1.89443 0.00008 0.00000 -0.00127 -0.00129 1.89314 A10 1.89557 0.00008 0.00000 -0.00053 -0.00052 1.89505 A11 1.87518 0.00004 0.00000 -0.00006 -0.00005 1.87513 A12 1.98774 -0.00014 0.00000 0.00051 0.00048 1.98823 A13 1.86542 -0.00006 0.00000 0.00005 0.00005 1.86547 A14 1.89750 0.00014 0.00000 -0.00176 -0.00176 1.89574 A15 1.93819 -0.00005 0.00000 0.00174 0.00175 1.93994 A16 1.90847 -0.00006 0.00000 -0.00136 -0.00136 1.90711 A17 1.93852 -0.00020 0.00000 0.00204 0.00203 1.94055 A18 1.91217 0.00043 0.00000 -0.00098 -0.00099 1.91118 A19 1.85494 0.00006 0.00000 0.00017 0.00017 1.85511 A20 1.90988 -0.00001 0.00000 -0.00203 -0.00203 1.90784 A21 1.93884 -0.00022 0.00000 0.00209 0.00209 1.94093 A22 1.89726 0.00002 0.00000 -0.00268 -0.00268 1.89458 A23 1.96313 -0.00014 0.00000 0.00362 0.00361 1.96674 A24 1.92885 0.00008 0.00000 0.00044 0.00043 1.92928 A25 1.88365 0.00008 0.00000 -0.00159 -0.00159 1.88207 A26 1.89130 0.00000 0.00000 -0.00061 -0.00061 1.89068 A27 1.89786 -0.00002 0.00000 0.00064 0.00063 1.89850 A28 1.89241 -0.00015 0.00000 -0.00142 -0.00142 1.89100 A29 1.95840 0.00009 0.00000 0.00084 0.00084 1.95923 A30 1.95009 0.00039 0.00000 -0.00036 -0.00036 1.94972 A31 1.87837 -0.00005 0.00000 0.00113 0.00113 1.87950 A32 1.86336 -0.00014 0.00000 0.00061 0.00061 1.86397 A33 1.91713 -0.00015 0.00000 -0.00075 -0.00075 1.91637 A34 1.89713 0.00001 0.00000 -0.00410 -0.00414 1.89299 A35 1.89978 -0.00032 0.00000 0.00652 0.00653 1.90631 A36 1.90751 0.00058 0.00000 -0.00138 -0.00138 1.90614 A37 1.95012 0.00015 0.00000 0.00207 0.00208 1.95219 A38 1.91204 -0.00018 0.00000 -0.00088 -0.00087 1.91117 A39 1.89689 -0.00022 0.00000 -0.00223 -0.00224 1.89465 A40 1.98897 -0.00015 0.00000 0.00111 0.00107 1.99004 A41 1.90070 0.00025 0.00000 -0.00272 -0.00271 1.89799 A42 1.93733 -0.00016 0.00000 0.00192 0.00193 1.93926 A43 1.89553 -0.00001 0.00000 -0.00150 -0.00149 1.89404 A44 1.87215 0.00010 0.00000 0.00100 0.00100 1.87315 A45 1.86476 -0.00002 0.00000 0.00013 0.00013 1.86489 A46 1.89480 0.00008 0.00000 -0.00226 -0.00226 1.89254 A47 1.96724 -0.00001 0.00000 0.00228 0.00228 1.96952 A48 1.92985 -0.00004 0.00000 -0.00026 -0.00027 1.92958 A49 1.88180 0.00000 0.00000 -0.00024 -0.00024 1.88156 A50 1.88932 0.00000 0.00000 -0.00008 -0.00008 1.88924 A51 1.89873 -0.00003 0.00000 0.00049 0.00048 1.89921 A52 1.88792 -0.00011 0.00000 0.00021 0.00021 1.88813 A53 1.95036 -0.00012 0.00000 -0.00073 -0.00073 1.94963 A54 1.94036 0.00019 0.00000 0.00094 0.00094 1.94130 A55 1.87668 0.00008 0.00000 0.00033 0.00033 1.87701 A56 1.89268 -0.00016 0.00000 -0.00137 -0.00137 1.89131 A57 1.91367 0.00010 0.00000 0.00056 0.00056 1.91423 A58 1.97311 0.00311 0.00000 -0.00104 -0.00104 1.97208 A59 1.66704 -0.00040 0.00000 -0.00335 -0.00336 1.66368 A60 1.75442 -0.00147 0.00000 0.00411 0.00412 1.75854 A61 1.79241 0.00138 0.00000 0.00333 0.00333 1.79574 A62 2.03108 -0.00032 0.00000 0.00292 0.00293 2.03402 A63 2.07766 0.00024 0.00000 -0.00097 -0.00098 2.07668 A64 2.03226 0.00032 0.00000 -0.00407 -0.00409 2.02817 A65 1.96157 -0.00013 0.00000 0.00080 0.00080 1.96238 A66 1.93539 0.00010 0.00000 -0.00302 -0.00302 1.93236 A67 1.87765 0.00009 0.00000 0.00033 0.00033 1.87798 A68 1.95065 0.00013 0.00000 0.00281 0.00282 1.95346 A69 1.87736 0.00001 0.00000 0.00409 0.00410 1.88145 A70 1.92845 -0.00020 0.00000 -0.00074 -0.00074 1.92771 A71 1.89159 -0.00012 0.00000 -0.00340 -0.00340 1.88820 A72 3.24080 0.00204 0.00000 -0.01254 -0.01254 3.22825 A73 3.63542 -0.00143 0.00000 -0.06057 -0.06057 3.57485 D1 0.65702 0.00035 0.00000 0.02173 0.02172 0.67875 D2 -1.47672 0.00046 0.00000 0.02165 0.02165 -1.45508 D3 2.74220 0.00040 0.00000 0.02033 0.02032 2.76252 D4 -2.96512 -0.00021 0.00000 0.02606 0.02606 -2.93906 D5 1.18432 -0.00009 0.00000 0.02598 0.02598 1.21030 D6 -0.87995 -0.00015 0.00000 0.02466 0.02466 -0.85529 D7 -0.65758 -0.00035 0.00000 -0.02245 -0.02243 -0.68001 D8 1.47018 -0.00036 0.00000 -0.01845 -0.01845 1.45173 D9 -2.74368 -0.00048 0.00000 -0.01814 -0.01813 -2.76181 D10 2.96657 0.00022 0.00000 -0.02611 -0.02610 2.94047 D11 -1.18886 0.00022 0.00000 -0.02212 -0.02212 -1.21097 D12 0.88047 0.00010 0.00000 -0.02181 -0.02181 0.85867 D13 1.75594 -0.00101 0.00000 0.02911 0.02912 1.78506 D14 -1.81763 -0.00163 0.00000 0.03086 0.03085 -1.78678 D15 1.31093 0.00011 0.00000 -0.00980 -0.00980 1.30114 D16 -2.96035 0.00010 0.00000 -0.01004 -0.01003 -2.97038 D17 -0.80610 -0.00003 0.00000 -0.00750 -0.00749 -0.81360 D18 -2.87140 -0.00017 0.00000 -0.00738 -0.00739 -2.87878 D19 -0.85950 -0.00019 0.00000 -0.00762 -0.00762 -0.86711 D20 1.29475 -0.00032 0.00000 -0.00509 -0.00508 1.28967 D21 -0.76819 -0.00022 0.00000 -0.00957 -0.00957 -0.77777 D22 1.24371 -0.00023 0.00000 -0.00981 -0.00981 1.23390 D23 -2.88523 -0.00036 0.00000 -0.00727 -0.00727 -2.89250 D24 -3.04191 -0.00006 0.00000 0.00939 0.00938 -3.03254 D25 1.15636 -0.00008 0.00000 0.01091 0.01090 1.16727 D26 -0.96839 -0.00001 0.00000 0.00726 0.00725 -0.96114 D27 1.14176 -0.00007 0.00000 0.01064 0.01065 1.15241 D28 -0.94315 -0.00009 0.00000 0.01216 0.01217 -0.93097 D29 -3.06790 -0.00002 0.00000 0.00850 0.00852 -3.05938 D30 -0.97214 0.00011 0.00000 0.01237 0.01237 -0.95977 D31 -3.05704 0.00009 0.00000 0.01389 0.01389 -3.04315 D32 1.10139 0.00016 0.00000 0.01024 0.01023 1.11162 D33 3.06737 -0.00003 0.00000 0.01586 0.01587 3.08324 D34 0.99512 0.00009 0.00000 0.01488 0.01489 1.01001 D35 -1.16695 -0.00007 0.00000 0.01551 0.01553 -1.15143 D36 -1.13981 0.00026 0.00000 0.01309 0.01308 -1.12673 D37 3.07113 0.00038 0.00000 0.01211 0.01209 3.08322 D38 0.90906 0.00022 0.00000 0.01274 0.01273 0.92178 D39 0.99933 0.00016 0.00000 0.01152 0.01152 1.01085 D40 -1.07292 0.00028 0.00000 0.01053 0.01053 -1.06239 D41 3.04819 0.00012 0.00000 0.01117 0.01117 3.05936 D42 3.12746 0.00007 0.00000 -0.00815 -0.00815 3.11932 D43 -1.11405 -0.00001 0.00000 -0.00757 -0.00757 -1.12162 D44 1.03439 -0.00014 0.00000 -0.00423 -0.00424 1.03015 D45 1.01150 -0.00004 0.00000 -0.00654 -0.00653 1.00496 D46 3.05317 -0.00012 0.00000 -0.00596 -0.00596 3.04721 D47 -1.08158 -0.00025 0.00000 -0.00262 -0.00262 -1.08420 D48 -1.03609 -0.00002 0.00000 -0.00654 -0.00654 -1.04263 D49 1.00558 -0.00010 0.00000 -0.00596 -0.00596 0.99962 D50 -3.12917 -0.00023 0.00000 -0.00262 -0.00263 -3.13180 D51 -1.03627 0.00008 0.00000 0.00242 0.00243 -1.03384 D52 1.08279 0.00014 0.00000 -0.00075 -0.00074 1.08205 D53 3.13103 0.00017 0.00000 -0.00112 -0.00112 3.12991 D54 -3.12849 -0.00011 0.00000 0.00592 0.00593 -3.12256 D55 -1.00943 -0.00005 0.00000 0.00276 0.00276 -1.00667 D56 1.03881 -0.00001 0.00000 0.00238 0.00238 1.04119 D57 1.11198 -0.00004 0.00000 0.00573 0.00573 1.11771 D58 -3.05215 0.00002 0.00000 0.00256 0.00256 -3.04959 D59 -1.00391 0.00005 0.00000 0.00219 0.00219 -1.00173 D60 0.80849 0.00002 0.00000 0.00998 0.00997 0.81846 D61 -1.31343 -0.00019 0.00000 0.01382 0.01381 -1.29962 D62 2.96022 -0.00022 0.00000 0.01390 0.01389 2.97412 D63 -1.28832 0.00031 0.00000 0.00328 0.00328 -1.28504 D64 2.87294 0.00011 0.00000 0.00711 0.00712 2.88006 D65 0.86341 0.00008 0.00000 0.00720 0.00720 0.87062 D66 2.89176 0.00062 0.00000 0.00533 0.00533 2.89710 D67 0.76984 0.00041 0.00000 0.00917 0.00918 0.77901 D68 -1.23970 0.00039 0.00000 0.00926 0.00926 -1.23043 D69 2.98875 0.00024 0.00000 0.02767 0.02768 3.01643 D70 -1.21093 0.00029 0.00000 0.02727 0.02728 -1.18365 D71 0.91855 0.00022 0.00000 0.02931 0.02932 0.94787 D72 -1.19917 0.00013 0.00000 0.02816 0.02815 -1.17103 D73 0.88433 0.00019 0.00000 0.02775 0.02774 0.91207 D74 3.01381 0.00011 0.00000 0.02979 0.02978 3.04359 D75 0.91276 -0.00015 0.00000 0.02688 0.02688 0.93964 D76 2.99627 -0.00009 0.00000 0.02648 0.02648 3.02274 D77 -1.15744 -0.00017 0.00000 0.02851 0.02852 -1.12893 D78 -3.13785 -0.00001 0.00000 0.00138 0.00137 -3.13648 D79 -1.07532 -0.00004 0.00000 0.00149 0.00148 -1.07384 D80 1.06910 0.00015 0.00000 0.00237 0.00236 1.07146 D81 1.06847 -0.00026 0.00000 0.00773 0.00774 1.07621 D82 3.13100 -0.00029 0.00000 0.00783 0.00785 3.13884 D83 -1.00776 -0.00010 0.00000 0.00872 0.00873 -0.99904 D84 -1.06672 -0.00019 0.00000 0.00715 0.00715 -1.05957 D85 0.99581 -0.00022 0.00000 0.00725 0.00725 1.00306 D86 3.14023 -0.00003 0.00000 0.00814 0.00814 -3.13482 D87 -1.91130 -0.00003 0.00000 -0.03979 -0.03976 -1.95107 D88 0.13566 -0.00081 0.00000 -0.03371 -0.03375 0.10191 D89 2.20601 -0.00044 0.00000 -0.03244 -0.03242 2.17359 D90 -1.60141 0.00114 0.00000 0.03782 0.03781 -1.56360 D91 0.17193 -0.00022 0.00000 0.03704 0.03705 0.20898 D92 2.76190 0.00027 0.00000 0.03299 0.03299 2.79489 D93 0.85396 0.00046 0.00000 0.07644 0.07644 0.93040 D94 2.90249 0.00058 0.00000 0.07990 0.07990 2.98239 D95 -1.30620 0.00056 0.00000 0.07759 0.07759 -1.22861 D96 -0.95690 -0.00001 0.00000 0.07875 0.07875 -0.87816 D97 1.09163 0.00011 0.00000 0.08220 0.08221 1.17383 D98 -3.11707 0.00009 0.00000 0.07989 0.07990 -3.03717 D99 2.75163 -0.00032 0.00000 0.08167 0.08166 2.83329 D100 -1.48303 -0.00021 0.00000 0.08512 0.08512 -1.39791 D101 0.59146 -0.00022 0.00000 0.08281 0.08281 0.67427 Item Value Threshold Converged? Maximum Force 0.003108 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.230185 0.001800 NO RMS Displacement 0.033975 0.001200 NO Predicted change in Energy=-2.513957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.284223 -0.142106 -0.270191 2 6 0 2.417223 -1.148219 -0.199701 3 6 0 3.484814 -0.618306 0.776186 4 1 0 3.112727 -0.738268 1.799114 5 1 0 4.363779 -1.261045 0.680675 6 6 0 3.848981 0.849742 0.558541 7 1 0 4.591470 1.151250 1.301909 8 1 0 4.315164 1.000593 -0.419437 9 6 0 2.988954 -1.365738 -1.618527 10 1 0 3.725829 -2.170781 -1.576579 11 1 0 3.484693 -0.480290 -2.011570 12 1 0 2.197047 -1.660895 -2.309461 13 6 0 1.869932 -2.486575 0.314344 14 1 0 2.681160 -3.216355 0.303372 15 1 0 1.067797 -2.873505 -0.314433 16 1 0 1.526319 -2.412157 1.348298 17 6 0 1.466356 1.360944 -0.268596 18 6 0 2.598529 1.713950 0.713991 19 1 0 2.219422 1.603978 1.735588 20 1 0 2.831907 2.772778 0.574877 21 6 0 1.781963 1.836976 -1.705226 22 1 0 1.783848 2.928951 -1.714588 23 1 0 2.754697 1.499432 -2.058125 24 1 0 1.015326 1.490524 -2.400968 25 6 0 0.162924 2.027006 0.191158 26 1 0 0.311045 3.108455 0.181049 27 1 0 -0.664356 1.802216 -0.482751 28 1 0 -0.097908 1.725478 1.206008 29 8 0 0.214648 -0.571198 -0.871019 30 1 0 -0.600332 -0.863035 -0.158881 31 6 0 -1.400804 -1.075007 1.011488 32 1 0 -1.432880 -2.161282 0.916752 33 8 0 -0.598923 -0.583601 1.953226 34 1 0 -0.001332 -1.254432 2.317276 35 6 0 -2.631032 -0.288585 0.719368 36 1 0 -3.053089 -0.576417 -0.243508 37 1 0 -3.370716 -0.528425 1.495459 38 1 0 -2.444227 0.784477 0.747652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516879 0.000000 3 C 2.482795 1.540427 0.000000 4 H 2.825041 2.155701 1.095090 0.000000 5 H 3.411721 2.139363 1.093076 1.757650 0.000000 6 C 2.872027 2.572297 1.528120 2.145429 2.176087 7 H 3.883575 3.502820 2.152301 2.450342 2.501388 8 H 3.242628 2.875389 2.177115 3.064549 2.515475 9 C 2.494272 1.545075 2.557182 3.476968 2.680940 10 H 3.432727 2.157285 2.829094 3.717969 2.515910 11 H 2.826452 2.206465 2.791170 3.837476 2.937780 12 H 2.701590 2.182293 3.502364 4.309304 3.714233 13 C 2.486217 1.534590 2.512284 2.608765 2.802748 14 H 3.425116 2.144745 2.760303 2.926501 2.607068 15 H 2.740317 2.193336 3.480997 3.634288 3.801811 16 H 2.798436 2.188046 2.716784 2.349857 3.134001 17 C 1.514046 2.684175 3.013830 3.375300 4.021318 18 C 2.478096 3.009936 2.495754 2.730433 3.459452 19 H 2.818964 3.370320 2.731340 2.507618 3.730880 20 H 3.406760 4.018228 3.459229 3.728949 4.316197 21 C 2.494762 3.403168 3.884008 4.547880 4.685726 22 H 3.430350 4.395380 4.656208 5.249811 5.472604 23 H 2.837896 3.252336 3.612645 4.473677 4.208373 24 H 2.697776 3.711314 4.543109 5.196854 5.317875 25 C 2.484995 3.913654 4.286594 4.351276 5.357060 26 H 3.422987 4.764476 4.931100 5.026414 5.980536 27 H 2.760893 4.275666 4.965830 5.091888 6.001606 28 H 2.752693 4.069403 4.302786 4.090232 5.394622 29 O 1.299655 2.373806 3.661897 3.944158 4.483183 30 H 2.020811 3.031276 4.197936 4.199538 5.050314 31 C 3.118073 4.006204 4.912556 4.594095 5.777064 32 H 3.587277 4.134738 5.155992 4.844180 5.870896 33 O 2.946989 3.748470 4.250122 3.718067 5.167856 34 H 3.095950 3.492258 3.864302 3.198794 4.661835 35 C 4.041027 5.202743 6.124991 5.861640 7.062192 36 H 4.359084 5.500289 6.617077 6.497367 7.505515 37 H 4.993518 6.062834 6.893746 6.493942 7.811724 38 H 3.974406 5.316624 6.092795 5.856967 7.108980 6 7 8 9 10 6 C 0.000000 7 H 1.093066 0.000000 8 H 1.093857 1.749879 0.000000 9 C 3.222984 4.175193 2.965835 0.000000 10 H 3.701009 4.480059 3.426939 1.092171 0.000000 11 H 2.916704 3.855648 2.327571 1.088236 1.762136 12 H 4.154229 5.165599 3.891289 1.091615 1.770388 13 C 3.886808 4.649282 4.321798 2.498895 2.668271 14 H 4.238168 4.870559 4.579856 2.685743 2.391396 15 H 4.728597 5.588156 5.056190 2.768549 3.025222 16 H 4.081477 4.700550 4.748621 3.469343 3.667562 17 C 2.573399 3.503825 2.875467 3.402266 4.391938 18 C 1.527956 2.152694 2.177239 3.882982 4.648511 19 H 2.147038 2.453498 3.065997 4.545490 5.242950 20 H 2.175494 2.500798 2.515821 4.686471 5.465039 21 C 3.220533 4.172099 2.961401 3.423700 4.456151 22 H 3.708773 4.488008 3.435628 4.461599 5.458718 23 H 2.909725 3.845100 2.317153 2.908148 3.826938 24 H 4.147155 5.158993 3.880132 3.558884 4.629427 25 C 3.886893 4.648950 4.320584 4.772014 5.782785 26 H 4.214412 4.838286 4.564716 5.516165 6.528426 27 H 4.728817 5.588603 5.044029 4.967152 6.021204 28 H 4.094393 4.725378 4.758438 5.202147 6.127364 29 O 4.155849 5.181217 4.414599 2.981079 3.922355 30 H 4.821274 5.757262 5.263373 3.907205 4.736638 31 C 5.609818 6.399056 6.247236 5.125571 5.846467 32 H 6.090373 6.885783 6.694988 5.158793 5.729666 33 O 4.876830 5.511271 5.682205 5.122697 5.803632 34 H 4.727114 5.283191 5.586311 4.944163 5.467498 35 C 6.581201 7.387625 7.156011 6.181444 7.015961 36 H 7.093361 7.988268 7.537178 6.246598 7.090331 37 H 7.409533 8.139728 8.067061 7.130456 7.905423 38 H 6.296387 7.067019 6.862811 6.304101 7.225316 11 12 13 14 15 11 H 0.000000 12 H 1.772173 0.000000 13 C 3.470231 2.770038 0.000000 14 H 3.672965 3.079078 1.091233 0.000000 15 H 3.801202 2.593409 1.090181 1.761297 0.000000 16 H 4.342355 3.793873 1.092093 1.752787 1.785429 17 C 3.240645 3.718945 3.912301 4.770175 4.253412 18 C 3.609523 4.548849 4.281937 4.948065 4.944243 19 H 4.470601 5.198300 4.344503 5.049758 5.057339 20 H 4.206934 5.327280 5.352950 5.997180 5.981929 21 C 2.891860 3.573863 4.772787 5.511731 4.963161 22 H 3.821517 4.646643 5.783762 6.530094 6.011794 23 H 2.110536 3.218976 4.722253 5.274536 5.000868 24 H 3.183317 3.366938 4.890868 5.678307 4.837471 25 C 4.708789 4.898098 4.827159 5.817812 5.008934 26 H 5.268653 5.701433 5.809669 6.755415 6.049960 27 H 4.976116 4.849498 5.044969 6.082477 4.989094 28 H 5.296531 5.393780 4.733799 5.741053 4.982093 29 O 3.464435 2.680758 2.795304 3.802596 2.517592 30 H 4.501819 3.617583 2.993665 4.064478 2.617029 31 C 5.775867 4.931177 3.629911 4.663607 3.329663 32 H 5.965176 4.882132 3.373023 4.291240 2.876884 33 O 5.692644 5.210424 3.521717 4.518004 3.628208 34 H 5.611646 5.138558 3.005253 3.885964 3.269606 35 C 6.700511 5.862370 5.025324 6.079825 4.629459 36 H 6.773320 5.745275 5.309994 6.336400 4.718405 37 H 7.700532 6.838121 5.717848 6.728391 5.336245 38 H 6.660708 6.071837 5.431345 6.517180 5.181039 16 17 18 19 20 16 H 0.000000 17 C 4.105390 0.000000 18 C 4.310074 1.540099 0.000000 19 H 4.093864 2.154745 1.095206 0.000000 20 H 5.402434 2.137627 1.093131 1.757407 0.000000 21 C 5.238749 1.546001 2.556271 3.476328 2.678988 22 H 6.162388 2.156465 2.835124 3.721424 2.522790 23 H 5.330399 2.209393 2.784786 3.832716 2.925761 24 H 5.435901 2.183399 3.501345 4.309734 3.714808 25 C 4.785810 1.534258 2.510684 2.606415 2.797658 26 H 5.772045 2.142596 2.731530 2.884778 2.573427 27 H 5.090455 2.186440 3.476551 3.643694 3.779474 28 H 4.447289 2.180427 2.740983 2.380175 3.174740 29 O 3.167803 2.379676 3.662928 3.942703 4.485848 30 H 3.032163 3.037980 4.199461 4.198354 5.053494 31 C 3.235654 3.974051 4.884818 4.561504 5.736891 32 H 3.001005 4.713460 5.595605 5.309142 6.530715 33 O 2.868137 3.603211 4.127729 3.574345 4.993568 34 H 2.147781 3.959929 4.259237 3.666145 5.223181 35 C 4.710485 4.526103 5.599864 5.304847 6.263906 36 H 5.184087 4.917253 6.172792 6.039065 6.820559 37 H 5.248910 5.484421 6.424238 5.987859 7.086462 38 H 5.132687 4.081389 5.127811 4.837068 5.640991 21 22 23 24 25 21 C 0.000000 22 H 1.092017 0.000000 23 H 1.088433 1.761842 0.000000 24 H 1.091704 1.769411 1.772860 0.000000 25 C 2.500734 2.659469 3.472017 2.780920 0.000000 26 H 2.708928 2.407242 3.684331 3.127383 1.091592 27 H 2.734983 2.963218 3.776693 2.568665 1.090448 28 H 3.467222 3.676851 4.340855 3.782164 1.090354 29 O 2.991936 3.927473 3.485481 2.689335 2.807411 30 H 3.918746 4.741698 4.521571 3.629951 3.009555 31 C 5.098057 5.796998 5.772214 4.905557 3.569407 32 H 5.761602 6.571284 6.307657 5.507873 4.540356 33 O 4.991201 5.609678 5.628209 5.085941 3.240457 34 H 5.377496 6.078116 5.858635 5.552495 3.913463 35 C 5.465454 5.980623 6.318034 5.118364 3.667036 36 H 5.598108 6.152044 6.429025 5.047660 4.160466 37 H 6.510730 6.987660 7.366197 6.204487 4.551707 38 H 4.998505 5.342099 5.950829 4.730837 2.941224 26 27 28 29 30 26 H 0.000000 27 H 1.760198 0.000000 28 H 1.769296 1.782880 0.000000 29 O 3.828313 2.560565 3.112307 0.000000 30 H 4.088874 2.685620 2.969133 1.120938 0.000000 31 C 4.595803 3.324683 3.094850 2.531273 1.433685 32 H 5.599345 4.273003 4.119797 2.904969 1.880311 33 O 4.195227 3.410336 2.478145 2.939118 2.130512 34 H 4.867836 4.197958 3.181841 3.267825 2.577469 35 C 4.526089 3.111969 3.272612 3.272169 2.285838 36 H 5.007586 3.379522 4.016579 3.327447 2.470896 37 H 5.339469 4.082840 3.984361 4.296148 3.244046 38 H 3.648758 2.391156 2.569200 3.395227 2.633638 31 32 33 34 35 31 C 0.000000 32 H 1.090870 0.000000 33 O 1.330925 2.063696 0.000000 34 H 1.922446 2.198448 0.969361 0.000000 35 C 1.489044 2.231932 2.395601 3.225134 0.000000 36 H 2.133929 2.546189 3.293724 4.041106 1.090004 37 H 2.100841 2.599295 2.809881 3.543335 1.098624 38 H 2.148493 3.119121 2.594262 3.548043 1.089568 36 37 38 36 H 0.000000 37 H 1.768388 0.000000 38 H 1.790291 1.772373 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8848347 0.5445944 0.4523596 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.0304678322 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01348 SCF Done: E(RB3LYP) = -638.734947476 A.U. after 12 cycles Convg = 0.3251D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000381489 -0.000877530 -0.000640215 2 6 -0.000367199 0.000218654 0.000639297 3 6 0.000159566 0.000073758 -0.000222827 4 1 0.000109394 -0.000128317 -0.000000869 5 1 0.000022305 0.000097090 -0.000080295 6 6 -0.000220573 -0.000027527 0.000290127 7 1 0.000089005 0.000021284 -0.000112282 8 1 -0.000154228 -0.000094928 -0.000097119 9 6 -0.000243367 -0.000141408 -0.000046401 10 1 -0.000041453 -0.000013695 -0.000054947 11 1 -0.000034954 0.000353854 0.000052130 12 1 -0.000018366 0.000090329 -0.000047223 13 6 0.000005929 0.000096094 0.000047159 14 1 0.000093008 0.000066391 0.000168710 15 1 0.000181490 -0.000150717 -0.000084705 16 1 -0.000494194 0.000005849 -0.000002270 17 6 -0.000189444 -0.000126837 0.000300291 18 6 0.000049569 0.000123088 -0.000082919 19 1 -0.000085701 0.000114743 -0.000070440 20 1 0.000152841 -0.000040159 -0.000034630 21 6 -0.000379976 -0.000130754 0.000072761 22 1 0.000000242 0.000040802 -0.000084979 23 1 0.000285552 -0.000220388 -0.000116355 24 1 0.000061657 -0.000076011 -0.000012550 25 6 0.000052637 0.000260486 0.000097127 26 1 0.000122056 -0.000027732 0.000320728 27 1 0.000245408 0.000311608 -0.000279432 28 1 0.000195739 0.000185501 -0.000480516 29 8 0.001787589 0.001462770 0.000272802 30 1 -0.001084169 -0.000026938 0.001241574 31 6 -0.002059309 -0.000305918 0.000476142 32 1 0.000634903 0.000051374 0.000056014 33 8 0.000588871 -0.000359701 -0.001365171 34 1 0.000110368 -0.000230289 -0.000179241 35 6 0.000294584 -0.000604863 0.000048257 36 1 0.000044264 0.000142184 -0.000029902 37 1 -0.000055725 0.000043601 0.000024931 38 1 -0.000239807 -0.000175749 0.000017238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059309 RMS 0.000421119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004426442 RMS 0.000576852 Search for a saddle point. Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- -0.03538 -0.00018 0.00188 0.00242 0.00338 Eigenvalues --- 0.00373 0.00444 0.00564 0.00674 0.00957 Eigenvalues --- 0.00991 0.01017 0.01677 0.02261 0.02376 Eigenvalues --- 0.03538 0.03593 0.03830 0.03835 0.03935 Eigenvalues --- 0.04037 0.04241 0.04296 0.04352 0.04366 Eigenvalues --- 0.04400 0.04469 0.04572 0.04583 0.04649 Eigenvalues --- 0.04666 0.04748 0.04763 0.04820 0.05541 Eigenvalues --- 0.05810 0.05911 0.06456 0.06741 0.07078 Eigenvalues --- 0.07385 0.07932 0.08210 0.08650 0.10183 Eigenvalues --- 0.10488 0.10849 0.11713 0.11825 0.11902 Eigenvalues --- 0.12174 0.12308 0.12553 0.12706 0.13861 Eigenvalues --- 0.14223 0.14416 0.14528 0.14630 0.14935 Eigenvalues --- 0.15174 0.15328 0.15447 0.15545 0.17276 Eigenvalues --- 0.17462 0.18141 0.18248 0.18862 0.20950 Eigenvalues --- 0.22502 0.23618 0.24696 0.25984 0.26198 Eigenvalues --- 0.26287 0.26511 0.26901 0.27657 0.29420 Eigenvalues --- 0.29823 0.31530 0.32687 0.32755 0.32920 Eigenvalues --- 0.33539 0.33594 0.33638 0.33661 0.33771 Eigenvalues --- 0.33852 0.33903 0.33920 0.33995 0.34025 Eigenvalues --- 0.34135 0.34200 0.34512 0.34670 0.34809 Eigenvalues --- 0.34965 0.38017 0.38284 0.38507 0.38936 Eigenvalues --- 0.43663 0.51906 0.539761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D100 1 0.60315 -0.56299 0.17178 -0.14491 -0.12767 D92 D96 D91 R33 D99 1 0.12596 0.12298 -0.12053 -0.11594 -0.11457 RFO step: Lambda0=2.079271323D-05 Lambda=-8.94496407D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.03249952 RMS(Int)= 0.00065038 Iteration 2 RMS(Cart)= 0.00075932 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86649 -0.00070 0.00000 -0.00330 -0.00330 2.86319 R2 2.86113 0.00069 0.00000 -0.00167 -0.00167 2.85946 R3 2.45599 -0.00033 0.00000 0.00266 0.00266 2.45865 R4 2.91098 -0.00009 0.00000 -0.00006 -0.00007 2.91092 R5 2.91977 -0.00009 0.00000 0.00077 0.00077 2.92054 R6 2.89995 0.00011 0.00000 -0.00058 -0.00058 2.89937 R7 2.06942 -0.00003 0.00000 0.00003 0.00003 2.06945 R8 2.06561 -0.00003 0.00000 0.00004 0.00004 2.06566 R9 2.88773 -0.00041 0.00000 -0.00077 -0.00078 2.88695 R10 2.06560 -0.00001 0.00000 -0.00001 -0.00001 2.06559 R11 2.06709 0.00002 0.00000 0.00014 0.00014 2.06723 R12 2.88742 -0.00023 0.00000 -0.00106 -0.00106 2.88636 R13 2.06390 -0.00002 0.00000 0.00005 0.00005 2.06395 R14 2.05647 0.00025 0.00000 0.00090 0.00090 2.05737 R15 2.06285 0.00002 0.00000 -0.00025 -0.00025 2.06261 R16 2.06213 0.00002 0.00000 0.00007 0.00007 2.06220 R17 2.06014 -0.00004 0.00000 0.00017 0.00017 2.06032 R18 2.06376 0.00016 0.00000 -0.00065 -0.00065 2.06310 R19 2.91036 -0.00012 0.00000 -0.00022 -0.00021 2.91015 R20 2.92152 0.00003 0.00000 0.00079 0.00079 2.92231 R21 2.89933 -0.00032 0.00000 -0.00131 -0.00131 2.89802 R22 2.06964 -0.00006 0.00000 0.00000 0.00000 2.06964 R23 2.06572 0.00000 0.00000 0.00003 0.00003 2.06575 R24 2.06361 0.00003 0.00000 0.00015 0.00015 2.06376 R25 2.05684 0.00036 0.00000 0.00069 0.00069 2.05753 R26 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R27 2.06281 -0.00001 0.00000 0.00017 0.00017 2.06298 R28 2.06065 -0.00007 0.00000 0.00020 0.00020 2.06085 R29 2.06047 -0.00055 0.00000 -0.00086 -0.00086 2.05961 R30 2.11827 0.00187 0.00000 -0.00869 -0.00869 2.10958 R31 2.70927 0.00000 0.00000 0.01708 0.01708 2.72635 R32 2.06145 -0.00008 0.00000 -0.00062 -0.00062 2.06082 R33 2.51508 -0.00087 0.00000 -0.00270 -0.00270 2.51239 R34 2.81389 -0.00051 0.00000 -0.00317 -0.00317 2.81071 R35 1.83183 0.00016 0.00000 0.00009 0.00009 1.83192 R36 2.05981 -0.00004 0.00000 -0.00050 -0.00050 2.05931 R37 2.07610 0.00005 0.00000 0.00050 0.00050 2.07660 R38 2.05898 -0.00021 0.00000 0.00036 0.00036 2.05934 A1 2.17555 -0.00033 0.00000 0.00076 0.00075 2.17630 A2 2.00115 -0.00043 0.00000 -0.00084 -0.00084 2.00032 A3 2.01224 0.00060 0.00000 -0.00086 -0.00086 2.01139 A4 1.89539 0.00030 0.00000 0.00187 0.00186 1.89726 A5 1.90402 -0.00031 0.00000 -0.00027 -0.00027 1.90376 A6 1.90461 -0.00010 0.00000 0.00095 0.00095 1.90556 A7 1.95382 -0.00009 0.00000 -0.00166 -0.00166 1.95216 A8 1.91237 -0.00010 0.00000 -0.00088 -0.00088 1.91149 A9 1.89314 0.00029 0.00000 0.00005 0.00005 1.89318 A10 1.89505 0.00008 0.00000 0.00004 0.00004 1.89509 A11 1.87513 0.00008 0.00000 -0.00027 -0.00027 1.87486 A12 1.98823 -0.00021 0.00000 0.00002 0.00001 1.98824 A13 1.86547 -0.00005 0.00000 0.00030 0.00030 1.86577 A14 1.89574 0.00016 0.00000 0.00302 0.00302 1.89876 A15 1.93994 -0.00006 0.00000 -0.00307 -0.00307 1.93687 A16 1.90711 -0.00002 0.00000 0.00028 0.00027 1.90738 A17 1.94055 -0.00027 0.00000 -0.00243 -0.00242 1.93813 A18 1.91118 0.00045 0.00000 0.00432 0.00431 1.91549 A19 1.85511 0.00008 0.00000 -0.00055 -0.00055 1.85456 A20 1.90784 -0.00004 0.00000 0.00142 0.00142 1.90926 A21 1.94093 -0.00021 0.00000 -0.00311 -0.00310 1.93783 A22 1.89458 0.00014 0.00000 0.00160 0.00160 1.89618 A23 1.96674 -0.00035 0.00000 -0.00384 -0.00384 1.96290 A24 1.92928 0.00005 0.00000 0.00169 0.00169 1.93096 A25 1.88207 0.00014 0.00000 -0.00005 -0.00005 1.88202 A26 1.89068 -0.00002 0.00000 -0.00019 -0.00020 1.89048 A27 1.89850 0.00006 0.00000 0.00087 0.00087 1.89936 A28 1.89100 -0.00007 0.00000 -0.00178 -0.00178 1.88922 A29 1.95923 0.00004 0.00000 0.00125 0.00125 1.96049 A30 1.94972 0.00017 0.00000 0.00061 0.00061 1.95033 A31 1.87950 -0.00001 0.00000 0.00163 0.00163 1.88113 A32 1.86397 0.00003 0.00000 -0.00056 -0.00056 1.86341 A33 1.91637 -0.00016 0.00000 -0.00121 -0.00121 1.91516 A34 1.89299 0.00015 0.00000 0.00073 0.00073 1.89372 A35 1.90631 -0.00063 0.00000 -0.00364 -0.00364 1.90267 A36 1.90614 0.00074 0.00000 0.00390 0.00390 1.91004 A37 1.95219 0.00013 0.00000 -0.00010 -0.00010 1.95210 A38 1.91117 -0.00027 0.00000 -0.00029 -0.00030 1.91088 A39 1.89465 -0.00010 0.00000 -0.00049 -0.00049 1.89416 A40 1.99004 -0.00028 0.00000 -0.00138 -0.00138 1.98866 A41 1.89799 0.00036 0.00000 0.00318 0.00318 1.90117 A42 1.93926 -0.00021 0.00000 -0.00256 -0.00256 1.93669 A43 1.89404 -0.00002 0.00000 0.00021 0.00021 1.89425 A44 1.87315 0.00020 0.00000 0.00038 0.00038 1.87353 A45 1.86489 -0.00004 0.00000 0.00027 0.00027 1.86516 A46 1.89254 0.00019 0.00000 0.00207 0.00207 1.89461 A47 1.96952 -0.00010 0.00000 -0.00083 -0.00083 1.96869 A48 1.92958 -0.00003 0.00000 -0.00116 -0.00117 1.92842 A49 1.88156 0.00001 0.00000 0.00084 0.00084 1.88240 A50 1.88924 -0.00003 0.00000 0.00010 0.00010 1.88934 A51 1.89921 -0.00003 0.00000 -0.00092 -0.00093 1.89829 A52 1.88813 -0.00006 0.00000 -0.00080 -0.00080 1.88734 A53 1.94963 -0.00014 0.00000 0.00011 0.00011 1.94974 A54 1.94130 0.00002 0.00000 -0.00071 -0.00071 1.94059 A55 1.87701 0.00005 0.00000 0.00096 0.00096 1.87797 A56 1.89131 -0.00009 0.00000 -0.00022 -0.00022 1.89109 A57 1.91423 0.00023 0.00000 0.00067 0.00067 1.91490 A58 1.97208 0.00273 0.00000 0.00685 0.00685 1.97893 A59 1.66368 -0.00044 0.00000 -0.00424 -0.00424 1.65944 A60 1.75854 -0.00189 0.00000 -0.00919 -0.00918 1.74936 A61 1.79574 0.00173 0.00000 -0.00158 -0.00157 1.79417 A62 2.03402 -0.00051 0.00000 -0.00038 -0.00045 2.03357 A63 2.07668 0.00005 0.00000 0.00383 0.00379 2.08048 A64 2.02817 0.00074 0.00000 0.00478 0.00475 2.03292 A65 1.96238 -0.00039 0.00000 0.00103 0.00103 1.96341 A66 1.93236 0.00003 0.00000 -0.00140 -0.00140 1.93096 A67 1.87798 0.00003 0.00000 -0.00033 -0.00033 1.87765 A68 1.95346 0.00024 0.00000 0.00251 0.00252 1.95598 A69 1.88145 0.00000 0.00000 0.00182 0.00182 1.88328 A70 1.92771 -0.00016 0.00000 0.00008 0.00008 1.92779 A71 1.88820 -0.00015 0.00000 -0.00275 -0.00275 1.88545 A72 3.22825 0.00443 0.00000 0.00582 0.00582 3.23407 A73 3.57485 -0.00099 0.00000 -0.00300 -0.00300 3.57185 D1 0.67875 0.00012 0.00000 -0.00138 -0.00138 0.67736 D2 -1.45508 0.00023 0.00000 -0.00034 -0.00034 -1.45542 D3 2.76252 0.00011 0.00000 -0.00079 -0.00079 2.76172 D4 -2.93906 -0.00012 0.00000 -0.00388 -0.00388 -2.94294 D5 1.21030 -0.00001 0.00000 -0.00284 -0.00284 1.20746 D6 -0.85529 -0.00012 0.00000 -0.00329 -0.00329 -0.85858 D7 -0.68001 -0.00009 0.00000 -0.00148 -0.00148 -0.68149 D8 1.45173 -0.00022 0.00000 -0.00337 -0.00337 1.44836 D9 -2.76181 -0.00028 0.00000 -0.00381 -0.00381 -2.76563 D10 2.94047 0.00040 0.00000 0.00103 0.00103 2.94149 D11 -1.21097 0.00027 0.00000 -0.00087 -0.00087 -1.21184 D12 0.85867 0.00020 0.00000 -0.00131 -0.00131 0.85735 D13 1.78506 -0.00271 0.00000 -0.01945 -0.01945 1.76561 D14 -1.78678 -0.00316 0.00000 -0.02125 -0.02125 -1.80803 D15 1.30114 0.00010 0.00000 0.01048 0.01048 1.31161 D16 -2.97038 0.00013 0.00000 0.01071 0.01071 -2.95967 D17 -0.81360 -0.00002 0.00000 0.00658 0.00658 -0.80702 D18 -2.87878 -0.00013 0.00000 0.01034 0.01034 -2.86844 D19 -0.86711 -0.00010 0.00000 0.01057 0.01057 -0.85655 D20 1.28967 -0.00026 0.00000 0.00644 0.00644 1.29611 D21 -0.77777 0.00011 0.00000 0.00873 0.00873 -0.76903 D22 1.23390 0.00014 0.00000 0.00896 0.00896 1.24286 D23 -2.89250 -0.00002 0.00000 0.00483 0.00483 -2.88767 D24 -3.03254 0.00008 0.00000 0.06068 0.06068 -2.97186 D25 1.16727 0.00003 0.00000 0.06206 0.06206 1.22932 D26 -0.96114 0.00016 0.00000 0.06241 0.06241 -0.89873 D27 1.15241 -0.00004 0.00000 0.05958 0.05958 1.21199 D28 -0.93097 -0.00009 0.00000 0.06096 0.06096 -0.87001 D29 -3.05938 0.00004 0.00000 0.06131 0.06132 -2.99806 D30 -0.95977 -0.00005 0.00000 0.06170 0.06170 -0.89807 D31 -3.04315 -0.00010 0.00000 0.06307 0.06307 -2.98008 D32 1.11162 0.00003 0.00000 0.06343 0.06343 1.17505 D33 3.08324 -0.00002 0.00000 0.04891 0.04891 3.13216 D34 1.01001 0.00002 0.00000 0.04729 0.04729 1.05730 D35 -1.15143 0.00007 0.00000 0.04748 0.04748 -1.10395 D36 -1.12673 0.00023 0.00000 0.05123 0.05123 -1.07550 D37 3.08322 0.00027 0.00000 0.04960 0.04960 3.13282 D38 0.92178 0.00032 0.00000 0.04979 0.04979 0.97158 D39 1.01085 0.00024 0.00000 0.04867 0.04867 1.05952 D40 -1.06239 0.00028 0.00000 0.04705 0.04705 -1.01534 D41 3.05936 0.00033 0.00000 0.04723 0.04723 3.10659 D42 3.11932 0.00014 0.00000 -0.00211 -0.00211 3.11721 D43 -1.12162 0.00007 0.00000 -0.00404 -0.00404 -1.12567 D44 1.03015 -0.00007 0.00000 -0.00663 -0.00663 1.02352 D45 1.00496 0.00006 0.00000 -0.00436 -0.00436 1.00061 D46 3.04721 -0.00001 0.00000 -0.00629 -0.00629 3.04092 D47 -1.08420 -0.00015 0.00000 -0.00887 -0.00887 -1.09308 D48 -1.04263 0.00005 0.00000 -0.00478 -0.00478 -1.04741 D49 0.99962 -0.00002 0.00000 -0.00671 -0.00671 0.99291 D50 -3.13180 -0.00016 0.00000 -0.00929 -0.00930 -3.14109 D51 -1.03384 0.00011 0.00000 0.00357 0.00358 -1.03027 D52 1.08205 0.00016 0.00000 0.00524 0.00524 1.08729 D53 3.12991 0.00021 0.00000 0.00601 0.00601 3.13592 D54 -3.12256 -0.00012 0.00000 -0.00025 -0.00025 -3.12281 D55 -1.00667 -0.00007 0.00000 0.00142 0.00142 -1.00525 D56 1.04119 -0.00002 0.00000 0.00220 0.00219 1.04338 D57 1.11771 -0.00008 0.00000 0.00139 0.00139 1.11910 D58 -3.04959 -0.00002 0.00000 0.00306 0.00306 -3.04653 D59 -1.00173 0.00002 0.00000 0.00383 0.00383 -0.99790 D60 0.81846 -0.00018 0.00000 -0.00097 -0.00097 0.81749 D61 -1.29962 -0.00045 0.00000 -0.00428 -0.00428 -1.30390 D62 2.97412 -0.00049 0.00000 -0.00490 -0.00490 2.96922 D63 -1.28504 0.00042 0.00000 0.00313 0.00313 -1.28190 D64 2.88006 0.00015 0.00000 -0.00018 -0.00018 2.87988 D65 0.87062 0.00011 0.00000 -0.00079 -0.00079 0.86982 D66 2.89710 0.00065 0.00000 0.00401 0.00401 2.90110 D67 0.77901 0.00038 0.00000 0.00070 0.00070 0.77971 D68 -1.23043 0.00034 0.00000 0.00008 0.00008 -1.23035 D69 3.01643 0.00020 0.00000 0.00652 0.00652 3.02295 D70 -1.18365 0.00027 0.00000 0.00845 0.00845 -1.17520 D71 0.94787 0.00014 0.00000 0.00581 0.00581 0.95368 D72 -1.17103 0.00005 0.00000 0.00495 0.00495 -1.16608 D73 0.91207 0.00012 0.00000 0.00688 0.00688 0.91896 D74 3.04359 -0.00001 0.00000 0.00424 0.00425 3.04784 D75 0.93964 -0.00027 0.00000 0.00420 0.00420 0.94384 D76 3.02274 -0.00020 0.00000 0.00613 0.00613 3.02887 D77 -1.12893 -0.00033 0.00000 0.00349 0.00349 -1.12544 D78 -3.13648 0.00011 0.00000 -0.01743 -0.01743 3.12927 D79 -1.07384 0.00004 0.00000 -0.01669 -0.01669 -1.09053 D80 1.07146 0.00025 0.00000 -0.01626 -0.01626 1.05521 D81 1.07621 -0.00036 0.00000 -0.02047 -0.02047 1.05574 D82 3.13884 -0.00043 0.00000 -0.01972 -0.01972 3.11912 D83 -0.99904 -0.00022 0.00000 -0.01929 -0.01929 -1.01832 D84 -1.05957 -0.00029 0.00000 -0.01986 -0.01986 -1.07943 D85 1.00306 -0.00035 0.00000 -0.01911 -0.01911 0.98395 D86 -3.13482 -0.00014 0.00000 -0.01868 -0.01868 3.12969 D87 -1.95107 0.00030 0.00000 0.03674 0.03672 -1.91434 D88 0.10191 -0.00099 0.00000 0.03350 0.03352 0.13543 D89 2.17359 -0.00007 0.00000 0.03578 0.03578 2.20937 D90 -1.56360 0.00105 0.00000 -0.01986 -0.01987 -1.58348 D91 0.20898 -0.00065 0.00000 -0.02992 -0.02991 0.17907 D92 2.79489 -0.00015 0.00000 -0.01436 -0.01436 2.78053 D93 0.93040 0.00044 0.00000 0.05162 0.05162 0.98202 D94 2.98239 0.00047 0.00000 0.05284 0.05284 3.03523 D95 -1.22861 0.00045 0.00000 0.05073 0.05073 -1.17789 D96 -0.87816 -0.00013 0.00000 0.05629 0.05630 -0.82185 D97 1.17383 -0.00010 0.00000 0.05751 0.05753 1.23136 D98 -3.03717 -0.00012 0.00000 0.05540 0.05541 -2.98176 D99 2.83329 -0.00045 0.00000 0.04172 0.04171 2.87499 D100 -1.39791 -0.00043 0.00000 0.04294 0.04293 -1.35498 D101 0.67427 -0.00045 0.00000 0.04083 0.04082 0.71509 Item Value Threshold Converged? Maximum Force 0.004426 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.201273 0.001800 NO RMS Displacement 0.032440 0.001200 NO Predicted change in Energy=-2.864468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.285003 -0.127700 -0.264266 2 6 0 2.409630 -1.140853 -0.198250 3 6 0 3.487737 -0.619735 0.770734 4 1 0 3.125324 -0.745706 1.796427 5 1 0 4.364287 -1.263720 0.662072 6 6 0 3.856790 0.847077 0.555883 7 1 0 4.605255 1.143079 1.295456 8 1 0 4.319002 0.996380 -0.424296 9 6 0 2.973177 -1.363340 -1.620018 10 1 0 3.658028 -2.213779 -1.595011 11 1 0 3.526108 -0.500729 -1.988072 12 1 0 2.168567 -1.591378 -2.321403 13 6 0 1.856482 -2.474945 0.319674 14 1 0 2.675807 -3.195037 0.351939 15 1 0 1.080970 -2.881856 -0.329710 16 1 0 1.474836 -2.386273 1.338692 17 6 0 1.476859 1.373250 -0.264247 18 6 0 2.613907 1.720573 0.714549 19 1 0 2.236065 1.618399 1.737422 20 1 0 2.856969 2.776540 0.570234 21 6 0 1.793901 1.840695 -1.703827 22 1 0 1.810687 2.932558 -1.718872 23 1 0 2.760489 1.487056 -2.058977 24 1 0 1.020113 1.501085 -2.395029 25 6 0 0.181225 2.053335 0.194706 26 1 0 0.346901 3.132363 0.198983 27 1 0 -0.644979 1.849281 -0.487245 28 1 0 -0.090009 1.743809 1.203915 29 8 0 0.210099 -0.549677 -0.863668 30 1 0 -0.599091 -0.856326 -0.158406 31 6 0 -1.404876 -1.091514 1.014987 32 1 0 -1.399370 -2.177872 0.919728 33 8 0 -0.615508 -0.573791 1.951163 34 1 0 -0.010264 -1.229399 2.330125 35 6 0 -2.653948 -0.342835 0.712406 36 1 0 -3.087354 -0.682926 -0.227825 37 1 0 -3.373484 -0.559843 1.514114 38 1 0 -2.490158 0.734281 0.688683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515132 0.000000 3 C 2.483014 1.540392 0.000000 4 H 2.831107 2.155712 1.095106 0.000000 5 H 3.410372 2.139143 1.093099 1.757876 0.000000 6 C 2.870004 2.571936 1.527710 2.147312 2.173543 7 H 3.882227 3.502610 2.152137 2.451260 2.500384 8 H 3.239494 2.874816 2.175070 3.064530 2.508047 9 C 2.492951 1.545481 2.556055 3.475157 2.674519 10 H 3.428390 2.158844 2.857748 3.733746 2.548694 11 H 2.851879 2.204483 2.761638 3.813538 2.882354 12 H 2.674855 2.183772 3.499372 4.311272 3.718827 13 C 2.485385 1.534281 2.511225 2.604040 2.805956 14 H 3.423829 2.143181 2.732544 2.878859 2.584015 15 H 2.762479 2.194016 3.481478 3.641837 3.792383 16 H 2.776088 2.187944 2.737700 2.371728 3.172833 17 C 1.513162 2.682375 3.014433 3.384345 4.018572 18 C 2.477938 3.010431 2.498755 2.741266 3.460143 19 H 2.821371 3.374970 2.740513 2.526511 3.740630 20 H 3.406183 4.017046 3.460167 3.739222 4.313252 21 C 2.491162 3.396397 3.878949 4.551256 4.673516 22 H 3.428907 4.389044 4.650744 5.255019 5.458802 23 H 2.829396 3.239030 3.602044 4.470175 4.188441 24 H 2.695044 3.706270 4.539725 5.200797 5.307874 25 C 2.487146 3.914466 4.290703 4.366677 5.359039 26 H 3.423835 4.761620 4.926458 5.030993 5.973223 27 H 2.771822 4.284280 4.975729 5.115105 6.008697 28 H 2.747500 4.066391 4.309785 4.109394 5.401812 29 O 1.301064 2.372806 3.663207 3.951338 4.482747 30 H 2.022847 3.022407 4.197789 4.207716 5.047204 31 C 3.130635 4.003103 4.921371 4.610092 5.782512 32 H 3.579232 4.102897 5.131647 4.826236 5.841387 33 O 2.952806 3.754064 4.269911 3.747976 5.190001 34 H 3.101986 3.500915 3.878067 3.217252 4.681910 35 C 4.063928 5.206338 6.148201 5.893844 7.078573 36 H 4.407619 5.516104 6.650784 6.534439 7.527030 37 H 5.005086 6.059222 6.901634 6.507592 7.816299 38 H 3.987852 5.320781 6.129871 5.911946 7.139758 6 7 8 9 10 6 C 0.000000 7 H 1.093063 0.000000 8 H 1.093929 1.749574 0.000000 9 C 3.225099 4.176818 2.968043 0.000000 10 H 3.746290 4.529960 3.480314 1.092196 0.000000 11 H 2.897868 3.827300 2.305519 1.088712 1.762510 12 H 4.132182 5.147463 3.862626 1.091485 1.770176 13 C 3.884953 4.647365 4.320602 2.499016 2.641930 14 H 4.216040 4.840686 4.568436 2.707795 2.391283 15 H 4.732271 5.591230 5.053169 2.747950 2.947632 16 H 4.091582 4.717809 4.758125 3.470646 3.660968 17 C 2.571681 3.503215 2.871485 3.400884 4.403999 18 C 1.527393 2.153235 2.174574 3.884560 4.680105 19 H 2.148889 2.456486 3.065707 4.550441 5.273773 20 H 2.173173 2.500129 2.509104 4.685011 5.498479 21 C 3.216998 4.169662 2.954015 3.415195 4.463806 22 H 3.702740 4.483082 3.422916 4.451505 5.469259 23 H 2.906706 3.843657 2.311256 2.891829 3.836277 24 H 4.145160 5.157625 3.875718 3.552469 4.625889 25 C 3.885266 4.648899 4.315266 4.770942 5.787876 26 H 4.203479 4.826291 4.552855 5.515201 6.539359 27 H 4.728472 5.589427 5.037113 4.969422 6.020919 28 H 4.098938 4.734423 4.759107 5.197315 6.127338 29 O 4.155046 5.181182 4.412078 2.978039 3.897732 30 H 4.823553 5.761645 5.262210 3.892874 4.693567 31 C 5.626192 6.418235 6.260481 5.117078 5.805563 32 H 6.075353 6.872074 6.676979 5.121810 5.648227 33 O 4.895622 5.534795 5.697160 5.124001 5.790338 34 H 4.734321 5.291711 5.593163 4.952019 5.461873 35 C 6.620431 7.432626 7.190802 6.176259 6.976077 36 H 7.153757 8.051764 7.596892 6.255493 7.050736 37 H 7.427954 8.161375 8.084158 7.123798 7.864116 38 H 6.349340 7.133035 6.904497 6.291117 7.190724 11 12 13 14 15 11 H 0.000000 12 H 1.773003 0.000000 13 C 3.465671 2.802388 0.000000 14 H 3.668509 3.158444 1.091269 0.000000 15 H 3.794552 2.610563 1.090273 1.762450 0.000000 16 H 4.339395 3.809122 1.091748 1.752174 1.784460 17 C 3.268455 3.674148 3.910714 4.763025 4.273984 18 C 3.615309 4.514903 4.281588 4.929355 4.962129 19 H 4.475961 5.175063 4.348512 5.028131 5.085231 20 H 4.211078 5.283386 5.351809 5.978311 5.998460 21 C 2.926364 3.507263 4.766888 5.510220 4.969804 22 H 3.847415 4.577894 5.779175 6.525650 6.022430 23 H 2.131312 3.145789 4.708786 5.267037 4.989843 24 H 3.233093 3.299651 4.886507 5.686890 4.845557 25 C 4.740887 4.854303 4.829847 5.813181 5.043874 26 H 5.299994 5.655487 5.808210 6.744123 6.081875 27 H 5.017270 4.808150 5.060371 6.097293 5.038588 28 H 5.320060 5.352803 4.729545 5.724317 5.011983 29 O 3.501799 2.654379 2.795985 3.815147 2.546092 30 H 4.526742 3.588702 2.979651 4.056473 2.637180 31 C 5.803619 4.914351 3.610235 4.638579 3.345589 32 H 5.960574 4.855829 3.323986 4.238405 2.865096 33 O 5.716283 5.200132 3.519499 4.501245 3.661637 34 H 5.628829 5.149276 3.012978 3.871942 3.316041 35 C 6.746156 5.832624 5.004409 6.055682 4.634895 36 H 6.846133 5.730013 5.287021 6.313545 4.713873 37 H 7.737776 6.818327 5.696213 6.699912 5.351037 38 H 6.699682 6.014401 5.415587 6.499242 5.183294 16 17 18 19 20 16 H 0.000000 17 C 4.086983 0.000000 18 C 4.307345 1.539985 0.000000 19 H 4.095834 2.154802 1.095204 0.000000 20 H 5.399580 2.137823 1.093148 1.757595 0.000000 21 C 5.217852 1.546419 2.556439 3.476653 2.679044 22 H 6.144222 2.158430 2.834715 3.722087 2.521717 23 H 5.310342 2.209460 2.787196 3.834699 2.929988 24 H 5.409159 2.182932 3.501119 4.309229 3.713976 25 C 4.763639 1.533565 2.509763 2.606053 2.797080 26 H 5.746871 2.141464 2.719977 2.868418 2.562202 27 H 5.076177 2.185984 3.475803 3.647309 3.773819 28 H 4.418652 2.178965 2.747941 2.389765 3.186340 29 O 3.134172 2.379420 3.663755 3.945981 4.486171 30 H 2.980471 3.048242 4.210204 4.213851 5.066852 31 C 3.173945 4.001986 4.914134 4.595867 5.772606 32 H 2.912047 4.720694 5.598782 5.319463 6.541007 33 O 2.833681 3.616214 4.149993 3.603172 5.018942 34 H 2.127633 3.964351 4.265993 3.675221 5.231232 35 C 4.649165 4.578468 5.657557 5.367432 6.334108 36 H 5.115559 5.006118 6.258534 6.123486 6.923856 37 H 5.183901 5.515908 6.456660 6.021765 7.130282 38 H 5.087392 4.129598 5.198550 4.921251 5.725087 21 22 23 24 25 21 C 0.000000 22 H 1.092096 0.000000 23 H 1.088800 1.762746 0.000000 24 H 1.091716 1.769551 1.772580 0.000000 25 C 2.500074 2.662698 3.471652 2.777668 0.000000 26 H 2.717150 2.420901 3.691995 3.137384 1.091681 27 H 2.725487 2.953082 3.768124 2.556054 1.090554 28 H 3.466045 3.683539 4.340245 3.774081 1.089898 29 O 2.988005 3.926732 3.475851 2.684552 2.810100 30 H 3.922838 4.753707 4.515572 3.630660 3.033102 31 C 5.120739 5.831551 5.783471 4.922433 3.616442 32 H 5.764451 6.586590 6.293552 5.511464 4.574609 33 O 4.999394 5.625839 5.632554 5.086232 3.259097 34 H 5.380822 6.085403 5.858363 5.553765 3.920845 35 C 5.512653 6.047502 6.351787 5.153147 3.748046 36 H 5.689806 6.267835 6.500708 5.132052 4.283604 37 H 6.543668 7.037379 7.387990 6.231574 4.604942 38 H 5.030051 5.396852 5.973743 4.734899 3.019968 26 27 28 29 30 26 H 0.000000 27 H 1.760975 0.000000 28 H 1.768859 1.783014 0.000000 29 O 3.834757 2.574461 3.102426 0.000000 30 H 4.114884 2.725904 2.979226 1.116340 0.000000 31 C 4.644967 3.388571 3.131074 2.535956 1.442724 32 H 5.636269 4.332047 4.144245 2.902052 1.883959 33 O 4.210931 3.437728 2.491144 2.933510 2.128468 34 H 4.867679 4.221220 3.180357 3.272750 2.584315 35 C 4.620141 3.206321 3.342073 3.275601 2.290072 36 H 5.150990 3.527685 4.113757 3.360840 2.495263 37 H 5.404000 4.153800 4.022965 4.300700 3.253073 38 H 3.746933 2.455752 2.654304 3.368936 2.612227 31 32 33 34 35 31 C 0.000000 32 H 1.090540 0.000000 33 O 1.329498 2.061886 0.000000 34 H 1.921859 2.195093 0.969408 0.000000 35 C 1.487366 2.232557 2.396477 3.223674 0.000000 36 H 2.131257 2.530026 3.296956 4.038591 1.089741 37 H 2.099338 2.620771 2.792426 3.524972 1.098890 38 H 2.148916 3.118307 2.611365 3.563740 1.089757 36 37 38 36 H 0.000000 37 H 1.769567 0.000000 38 H 1.790280 1.770977 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8852973 0.5417712 0.4502114 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1079.2337544319 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01348 SCF Done: E(RB3LYP) = -638.735067935 A.U. after 12 cycles Convg = 0.3281D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000625655 -0.000736917 0.001165590 2 6 -0.000108913 0.000238136 -0.000135259 3 6 -0.000031524 -0.000020376 -0.000035195 4 1 0.000118417 0.000027043 0.000046874 5 1 -0.000053795 -0.000047469 -0.000009987 6 6 0.000081758 0.000018652 0.000146797 7 1 0.000048409 0.000032517 -0.000067012 8 1 -0.000048510 -0.000052782 -0.000022517 9 6 0.000065695 0.000050460 -0.000093462 10 1 0.000135295 0.000121431 0.000024137 11 1 -0.000187417 0.000247844 -0.000156169 12 1 0.000001810 -0.000127209 0.000041768 13 6 -0.000158296 -0.000012634 -0.000029952 14 1 -0.000038067 -0.000021967 -0.000010360 15 1 0.000102934 -0.000045430 -0.000047016 16 1 -0.000246206 -0.000093953 0.000150187 17 6 0.000131078 0.000032547 -0.000502450 18 6 -0.000025741 0.000013672 -0.000053047 19 1 -0.000008601 -0.000017879 -0.000018497 20 1 0.000001380 -0.000004074 0.000024533 21 6 -0.000088339 -0.000110093 0.000034736 22 1 -0.000007789 0.000006414 -0.000013631 23 1 0.000106605 -0.000085302 -0.000081956 24 1 0.000058882 -0.000064323 -0.000000623 25 6 -0.000142153 0.000000615 0.000029151 26 1 0.000037657 -0.000045450 0.000235133 27 1 0.000038999 0.000162387 -0.000102046 28 1 -0.000088892 0.000056672 -0.000102527 29 8 0.001229040 0.000630619 -0.001035643 30 1 -0.000194441 0.000282501 0.000880768 31 6 -0.000900842 -0.000466993 0.000428201 32 1 0.000273685 -0.000142966 0.000133012 33 8 0.000079865 -0.000036774 -0.000302382 34 1 0.000303875 0.000136981 -0.000382223 35 6 0.000103113 -0.000204592 -0.000005843 36 1 0.000093722 0.000269352 -0.000112068 37 1 -0.000034847 -0.000037257 -0.000090725 38 1 -0.000022191 0.000046596 0.000069706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229040 RMS 0.000280369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001592520 RMS 0.000216110 Search for a saddle point. Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 12 13 14 15 16 Eigenvalues --- -0.03538 0.00023 0.00108 0.00246 0.00364 Eigenvalues --- 0.00414 0.00452 0.00561 0.00603 0.00901 Eigenvalues --- 0.01005 0.01031 0.01594 0.02258 0.02377 Eigenvalues --- 0.03462 0.03591 0.03831 0.03835 0.03935 Eigenvalues --- 0.04037 0.04241 0.04292 0.04356 0.04366 Eigenvalues --- 0.04399 0.04468 0.04573 0.04584 0.04649 Eigenvalues --- 0.04669 0.04748 0.04758 0.04820 0.05534 Eigenvalues --- 0.05809 0.05913 0.06455 0.06742 0.07078 Eigenvalues --- 0.07385 0.07931 0.08208 0.08649 0.10182 Eigenvalues --- 0.10487 0.10850 0.11708 0.11825 0.11902 Eigenvalues --- 0.12173 0.12307 0.12551 0.12702 0.13854 Eigenvalues --- 0.14223 0.14416 0.14528 0.14628 0.14919 Eigenvalues --- 0.15174 0.15321 0.15443 0.15533 0.17275 Eigenvalues --- 0.17442 0.18139 0.18230 0.18849 0.20951 Eigenvalues --- 0.22502 0.23393 0.24274 0.25977 0.26180 Eigenvalues --- 0.26286 0.26439 0.26866 0.27657 0.29302 Eigenvalues --- 0.29837 0.31524 0.32687 0.32755 0.32920 Eigenvalues --- 0.33539 0.33594 0.33637 0.33661 0.33767 Eigenvalues --- 0.33848 0.33903 0.33920 0.33995 0.34024 Eigenvalues --- 0.34122 0.34199 0.34511 0.34670 0.34806 Eigenvalues --- 0.34963 0.37830 0.38255 0.38459 0.38930 Eigenvalues --- 0.43683 0.51902 0.539911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D96 D101 1 0.60600 -0.56448 0.17218 0.13564 -0.13469 D92 D97 D91 D100 R33 1 0.12619 0.12288 -0.12186 -0.11693 -0.11609 RFO step: Lambda0=7.047372290D-08 Lambda=-3.04372931D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.02688921 RMS(Int)= 0.00093745 Iteration 2 RMS(Cart)= 0.00108517 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86319 -0.00042 0.00000 0.00166 0.00167 2.86486 R2 2.85946 0.00002 0.00000 0.00291 0.00292 2.86238 R3 2.45865 -0.00077 0.00000 -0.00170 -0.00170 2.45695 R4 2.91092 0.00003 0.00000 -0.00034 -0.00034 2.91058 R5 2.92054 0.00012 0.00000 0.00004 0.00004 2.92058 R6 2.89937 0.00031 0.00000 -0.00003 -0.00003 2.89934 R7 2.06945 0.00000 0.00000 -0.00010 -0.00010 2.06935 R8 2.06566 -0.00001 0.00000 -0.00009 -0.00009 2.06556 R9 2.88695 -0.00008 0.00000 -0.00034 -0.00035 2.88660 R10 2.06559 -0.00001 0.00000 -0.00008 -0.00008 2.06551 R11 2.06723 0.00000 0.00000 0.00002 0.00002 2.06725 R12 2.88636 -0.00002 0.00000 -0.00016 -0.00017 2.88619 R13 2.06395 -0.00001 0.00000 -0.00014 -0.00014 2.06381 R14 2.05737 0.00015 0.00000 -0.00023 -0.00023 2.05713 R15 2.06261 0.00000 0.00000 0.00003 0.00003 2.06264 R16 2.06220 -0.00002 0.00000 0.00007 0.00007 2.06227 R17 2.06032 -0.00003 0.00000 -0.00007 -0.00007 2.06025 R18 2.06310 0.00023 0.00000 0.00045 0.00045 2.06356 R19 2.91015 -0.00001 0.00000 -0.00041 -0.00041 2.90974 R20 2.92231 0.00001 0.00000 0.00000 0.00000 2.92231 R21 2.89802 0.00022 0.00000 -0.00016 -0.00016 2.89786 R22 2.06964 -0.00002 0.00000 -0.00006 -0.00006 2.06957 R23 2.06575 0.00000 0.00000 0.00001 0.00001 2.06577 R24 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R25 2.05753 0.00015 0.00000 0.00026 0.00026 2.05779 R26 2.06304 -0.00002 0.00000 -0.00015 -0.00015 2.06290 R27 2.06298 -0.00004 0.00000 0.00001 0.00001 2.06299 R28 2.06085 0.00001 0.00000 0.00022 0.00022 2.06107 R29 2.05961 -0.00010 0.00000 -0.00064 -0.00064 2.05897 R30 2.10958 0.00066 0.00000 0.00681 0.00681 2.11639 R31 2.72635 -0.00004 0.00000 -0.00894 -0.00894 2.71742 R32 2.06082 0.00013 0.00000 -0.00004 -0.00004 2.06078 R33 2.51239 -0.00020 0.00000 0.00016 0.00016 2.51254 R34 2.81071 -0.00007 0.00000 -0.00059 -0.00059 2.81012 R35 1.83192 -0.00006 0.00000 -0.00009 -0.00009 1.83182 R36 2.05931 -0.00003 0.00000 0.00076 0.00076 2.06007 R37 2.07660 -0.00003 0.00000 0.00003 0.00003 2.07663 R38 2.05934 0.00005 0.00000 -0.00052 -0.00052 2.05882 A1 2.17630 -0.00007 0.00000 -0.00234 -0.00236 2.17395 A2 2.00032 0.00006 0.00000 -0.00174 -0.00182 1.99850 A3 2.01139 -0.00011 0.00000 -0.00385 -0.00392 2.00746 A4 1.89726 0.00010 0.00000 0.00058 0.00059 1.89784 A5 1.90376 -0.00011 0.00000 -0.00192 -0.00192 1.90183 A6 1.90556 -0.00008 0.00000 0.00210 0.00209 1.90764 A7 1.95216 -0.00009 0.00000 -0.00009 -0.00010 1.95206 A8 1.91149 0.00004 0.00000 0.00123 0.00122 1.91272 A9 1.89318 0.00014 0.00000 -0.00183 -0.00182 1.89136 A10 1.89509 0.00011 0.00000 0.00122 0.00122 1.89631 A11 1.87486 -0.00001 0.00000 -0.00016 -0.00016 1.87470 A12 1.98824 -0.00010 0.00000 -0.00095 -0.00095 1.98729 A13 1.86577 -0.00004 0.00000 -0.00050 -0.00050 1.86527 A14 1.89876 0.00003 0.00000 0.00045 0.00046 1.89922 A15 1.93687 0.00002 0.00000 -0.00002 -0.00002 1.93685 A16 1.90738 0.00003 0.00000 0.00101 0.00101 1.90840 A17 1.93813 -0.00008 0.00000 -0.00116 -0.00116 1.93696 A18 1.91549 0.00007 0.00000 0.00015 0.00015 1.91564 A19 1.85456 0.00000 0.00000 -0.00009 -0.00009 1.85447 A20 1.90926 0.00004 0.00000 0.00090 0.00090 1.91016 A21 1.93783 -0.00006 0.00000 -0.00075 -0.00075 1.93707 A22 1.89618 0.00004 0.00000 0.00050 0.00050 1.89668 A23 1.96290 -0.00003 0.00000 -0.00007 -0.00007 1.96283 A24 1.93096 -0.00005 0.00000 -0.00071 -0.00071 1.93026 A25 1.88202 0.00004 0.00000 0.00065 0.00065 1.88267 A26 1.89048 0.00002 0.00000 0.00046 0.00046 1.89094 A27 1.89936 -0.00002 0.00000 -0.00077 -0.00077 1.89860 A28 1.88922 0.00003 0.00000 -0.00016 -0.00016 1.88906 A29 1.96049 -0.00007 0.00000 -0.00030 -0.00030 1.96019 A30 1.95033 0.00023 0.00000 0.00282 0.00282 1.95315 A31 1.88113 -0.00005 0.00000 -0.00123 -0.00123 1.87991 A32 1.86341 -0.00005 0.00000 -0.00190 -0.00190 1.86152 A33 1.91516 -0.00009 0.00000 0.00051 0.00050 1.91567 A34 1.89372 0.00005 0.00000 0.00052 0.00053 1.89425 A35 1.90267 -0.00018 0.00000 -0.00070 -0.00070 1.90198 A36 1.91004 0.00012 0.00000 0.00049 0.00048 1.91052 A37 1.95210 0.00001 0.00000 0.00007 0.00007 1.95217 A38 1.91088 -0.00004 0.00000 0.00006 0.00006 1.91093 A39 1.89416 0.00005 0.00000 -0.00043 -0.00043 1.89373 A40 1.98866 -0.00011 0.00000 -0.00033 -0.00033 1.98833 A41 1.90117 0.00010 0.00000 0.00085 0.00086 1.90203 A42 1.93669 -0.00004 0.00000 -0.00058 -0.00059 1.93611 A43 1.89425 0.00002 0.00000 0.00023 0.00023 1.89448 A44 1.87353 0.00004 0.00000 -0.00014 -0.00014 1.87339 A45 1.86516 -0.00002 0.00000 -0.00002 -0.00002 1.86514 A46 1.89461 0.00005 0.00000 -0.00002 -0.00002 1.89459 A47 1.96869 0.00001 0.00000 0.00049 0.00049 1.96918 A48 1.92842 -0.00002 0.00000 0.00026 0.00026 1.92868 A49 1.88240 0.00000 0.00000 -0.00054 -0.00054 1.88186 A50 1.88934 0.00001 0.00000 -0.00012 -0.00012 1.88922 A51 1.89829 -0.00005 0.00000 -0.00011 -0.00011 1.89818 A52 1.88734 -0.00001 0.00000 -0.00057 -0.00057 1.88676 A53 1.94974 -0.00001 0.00000 0.00084 0.00084 1.95058 A54 1.94059 0.00016 0.00000 -0.00009 -0.00009 1.94050 A55 1.87797 0.00000 0.00000 0.00037 0.00037 1.87834 A56 1.89109 -0.00012 0.00000 -0.00093 -0.00093 1.89016 A57 1.91490 -0.00002 0.00000 0.00032 0.00032 1.91522 A58 1.97893 -0.00122 0.00000 0.00279 0.00279 1.98172 A59 1.65944 -0.00012 0.00000 0.00233 0.00231 1.66175 A60 1.74936 -0.00074 0.00000 -0.01031 -0.01032 1.73904 A61 1.79417 0.00044 0.00000 0.00613 0.00612 1.80030 A62 2.03357 -0.00013 0.00000 -0.00229 -0.00231 2.03125 A63 2.08048 0.00027 0.00000 0.00138 0.00138 2.08185 A64 2.03292 0.00007 0.00000 0.00169 0.00172 2.03464 A65 1.96341 -0.00001 0.00000 -0.00125 -0.00125 1.96216 A66 1.93096 0.00013 0.00000 0.00356 0.00356 1.93452 A67 1.87765 0.00007 0.00000 0.00059 0.00059 1.87824 A68 1.95598 -0.00005 0.00000 -0.00286 -0.00285 1.95313 A69 1.88328 -0.00001 0.00000 -0.00402 -0.00402 1.87926 A70 1.92779 -0.00011 0.00000 -0.00077 -0.00077 1.92702 A71 1.88545 -0.00003 0.00000 0.00346 0.00346 1.88891 A72 3.23407 0.00159 0.00000 0.01793 0.01794 3.25201 A73 3.57185 0.00001 0.00000 0.03214 0.03214 3.60399 D1 0.67736 0.00014 0.00000 0.00129 0.00128 0.67865 D2 -1.45542 0.00026 0.00000 0.00223 0.00223 -1.45319 D3 2.76172 0.00021 0.00000 0.00434 0.00434 2.76606 D4 -2.94294 -0.00016 0.00000 -0.01841 -0.01842 -2.96136 D5 1.20746 -0.00005 0.00000 -0.01747 -0.01747 1.18999 D6 -0.85858 -0.00010 0.00000 -0.01536 -0.01536 -0.87394 D7 -0.68149 -0.00013 0.00000 -0.00027 -0.00027 -0.68176 D8 1.44836 -0.00020 0.00000 -0.00028 -0.00028 1.44809 D9 -2.76563 -0.00018 0.00000 -0.00093 -0.00093 -2.76656 D10 2.94149 0.00013 0.00000 0.01902 0.01901 2.96051 D11 -1.21184 0.00006 0.00000 0.01901 0.01900 -1.19284 D12 0.85735 0.00009 0.00000 0.01836 0.01835 0.87570 D13 1.76561 -0.00057 0.00000 0.00600 0.00599 1.77160 D14 -1.80803 -0.00084 0.00000 -0.01141 -0.01139 -1.81942 D15 1.31161 0.00000 0.00000 -0.00162 -0.00162 1.30999 D16 -2.95967 0.00000 0.00000 -0.00167 -0.00167 -2.96135 D17 -0.80702 -0.00005 0.00000 -0.00245 -0.00245 -0.80947 D18 -2.86844 -0.00013 0.00000 -0.00369 -0.00369 -2.87213 D19 -0.85655 -0.00013 0.00000 -0.00374 -0.00374 -0.86029 D20 1.29611 -0.00018 0.00000 -0.00452 -0.00452 1.29159 D21 -0.76903 0.00001 0.00000 -0.00522 -0.00522 -0.77426 D22 1.24286 0.00001 0.00000 -0.00527 -0.00527 1.23759 D23 -2.88767 -0.00004 0.00000 -0.00605 -0.00605 -2.89372 D24 -2.97186 -0.00009 0.00000 -0.03304 -0.03303 -3.00489 D25 1.22932 -0.00015 0.00000 -0.03414 -0.03413 1.19519 D26 -0.89873 -0.00007 0.00000 -0.03259 -0.03259 -0.93132 D27 1.21199 -0.00009 0.00000 -0.03242 -0.03242 1.17957 D28 -0.87001 -0.00015 0.00000 -0.03352 -0.03353 -0.90354 D29 -2.99806 -0.00007 0.00000 -0.03198 -0.03198 -3.03005 D30 -0.89807 -0.00018 0.00000 -0.03267 -0.03267 -0.93075 D31 -2.98008 -0.00024 0.00000 -0.03377 -0.03377 -3.01386 D32 1.17505 -0.00016 0.00000 -0.03223 -0.03223 1.14282 D33 3.13216 -0.00008 0.00000 -0.02020 -0.02020 3.11196 D34 1.05730 0.00001 0.00000 -0.01840 -0.01840 1.03890 D35 -1.10395 0.00001 0.00000 -0.02099 -0.02099 -1.12494 D36 -1.07550 0.00002 0.00000 -0.01751 -0.01751 -1.09301 D37 3.13282 0.00011 0.00000 -0.01571 -0.01571 3.11712 D38 0.97158 0.00011 0.00000 -0.01830 -0.01830 0.95328 D39 1.05952 0.00003 0.00000 -0.01802 -0.01802 1.04149 D40 -1.01534 0.00012 0.00000 -0.01622 -0.01622 -1.03156 D41 3.10659 0.00012 0.00000 -0.01881 -0.01881 3.08778 D42 3.11721 0.00007 0.00000 0.00382 0.00382 3.12102 D43 -1.12567 0.00005 0.00000 0.00364 0.00364 -1.12203 D44 1.02352 -0.00004 0.00000 0.00200 0.00200 1.02552 D45 1.00061 -0.00002 0.00000 0.00257 0.00257 1.00317 D46 3.04092 -0.00004 0.00000 0.00239 0.00239 3.04331 D47 -1.09308 -0.00013 0.00000 0.00075 0.00075 -1.09233 D48 -1.04741 0.00000 0.00000 0.00291 0.00291 -1.04449 D49 0.99291 -0.00002 0.00000 0.00273 0.00273 0.99564 D50 -3.14109 -0.00011 0.00000 0.00109 0.00109 -3.14000 D51 -1.03027 0.00004 0.00000 -0.00116 -0.00115 -1.03142 D52 1.08729 0.00006 0.00000 -0.00046 -0.00045 1.08683 D53 3.13592 0.00008 0.00000 -0.00030 -0.00030 3.13563 D54 -3.12281 -0.00007 0.00000 -0.00304 -0.00304 -3.12585 D55 -1.00525 -0.00004 0.00000 -0.00235 -0.00235 -1.00760 D56 1.04338 -0.00002 0.00000 -0.00219 -0.00219 1.04120 D57 1.11910 -0.00006 0.00000 -0.00304 -0.00304 1.11606 D58 -3.04653 -0.00003 0.00000 -0.00234 -0.00234 -3.04887 D59 -0.99790 -0.00001 0.00000 -0.00218 -0.00218 -1.00008 D60 0.81749 0.00000 0.00000 0.00049 0.00049 0.81798 D61 -1.30390 -0.00007 0.00000 -0.00056 -0.00055 -1.30446 D62 2.96922 -0.00009 0.00000 -0.00058 -0.00058 2.96864 D63 -1.28190 0.00018 0.00000 0.00096 0.00096 -1.28094 D64 2.87988 0.00011 0.00000 -0.00008 -0.00008 2.87980 D65 0.86982 0.00010 0.00000 -0.00011 -0.00011 0.86971 D66 2.90110 0.00014 0.00000 0.00142 0.00142 2.90252 D67 0.77971 0.00007 0.00000 0.00038 0.00038 0.78008 D68 -1.23035 0.00005 0.00000 0.00035 0.00035 -1.23000 D69 3.02295 0.00003 0.00000 -0.01289 -0.01289 3.01006 D70 -1.17520 0.00007 0.00000 -0.01327 -0.01327 -1.18848 D71 0.95368 0.00000 0.00000 -0.01288 -0.01288 0.94079 D72 -1.16608 -0.00003 0.00000 -0.01265 -0.01264 -1.17872 D73 0.91896 0.00001 0.00000 -0.01303 -0.01303 0.90593 D74 3.04784 -0.00006 0.00000 -0.01264 -0.01264 3.03520 D75 0.94384 -0.00004 0.00000 -0.01282 -0.01282 0.93102 D76 3.02887 0.00000 0.00000 -0.01320 -0.01320 3.01567 D77 -1.12544 -0.00007 0.00000 -0.01281 -0.01281 -1.13825 D78 3.12927 -0.00004 0.00000 -0.00790 -0.00790 3.12138 D79 -1.09053 -0.00006 0.00000 -0.00732 -0.00731 -1.09785 D80 1.05521 0.00002 0.00000 -0.00636 -0.00636 1.04885 D81 1.05574 -0.00014 0.00000 -0.00886 -0.00886 1.04688 D82 3.11912 -0.00016 0.00000 -0.00828 -0.00828 3.11084 D83 -1.01832 -0.00008 0.00000 -0.00732 -0.00732 -1.02565 D84 -1.07943 -0.00016 0.00000 -0.00872 -0.00872 -1.08815 D85 0.98395 -0.00018 0.00000 -0.00813 -0.00813 0.97581 D86 3.12969 -0.00010 0.00000 -0.00717 -0.00717 3.12252 D87 -1.91434 0.00018 0.00000 -0.00131 -0.00133 -1.91567 D88 0.13543 -0.00022 0.00000 -0.00743 -0.00737 0.12805 D89 2.20937 -0.00020 0.00000 -0.00902 -0.00905 2.20031 D90 -1.58348 0.00051 0.00000 -0.00176 -0.00176 -1.58524 D91 0.17907 -0.00007 0.00000 -0.00531 -0.00531 0.17376 D92 2.78053 0.00041 0.00000 -0.00346 -0.00346 2.77707 D93 0.98202 0.00011 0.00000 -0.08291 -0.08291 0.89911 D94 3.03523 0.00022 0.00000 -0.08543 -0.08543 2.94980 D95 -1.17789 0.00020 0.00000 -0.08248 -0.08248 -1.26036 D96 -0.82185 -0.00012 0.00000 -0.09007 -0.09008 -0.91193 D97 1.23136 -0.00001 0.00000 -0.09259 -0.09259 1.13876 D98 -2.98176 -0.00003 0.00000 -0.08964 -0.08964 -3.07140 D99 2.87499 -0.00047 0.00000 -0.09080 -0.09080 2.78419 D100 -1.35498 -0.00037 0.00000 -0.09332 -0.09332 -1.44830 D101 0.71509 -0.00039 0.00000 -0.09037 -0.09036 0.62472 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.202232 0.001800 NO RMS Displacement 0.027092 0.001200 NO Predicted change in Energy=-1.447321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.280130 -0.123773 -0.255770 2 6 0 2.403457 -1.139489 -0.186708 3 6 0 3.484223 -0.617110 0.778342 4 1 0 3.123563 -0.735904 1.805453 5 1 0 4.358278 -1.264799 0.672118 6 6 0 3.857979 0.846833 0.553610 7 1 0 4.611030 1.145004 1.287577 8 1 0 4.316242 0.987571 -0.429700 9 6 0 2.963684 -1.366373 -1.609117 10 1 0 3.672887 -2.196283 -1.577312 11 1 0 3.488108 -0.493400 -1.993726 12 1 0 2.160716 -1.627039 -2.300979 13 6 0 1.850330 -2.472724 0.333388 14 1 0 2.665309 -3.198368 0.347350 15 1 0 1.062203 -2.871382 -0.305789 16 1 0 1.486915 -2.390392 1.359834 17 6 0 1.478823 1.377822 -0.263999 18 6 0 2.618972 1.725976 0.710546 19 1 0 2.242758 1.631679 1.734738 20 1 0 2.866310 2.779990 0.559326 21 6 0 1.795179 1.835276 -1.706935 22 1 0 1.803847 2.927069 -1.731295 23 1 0 2.765275 1.486361 -2.057588 24 1 0 1.025483 1.484140 -2.396825 25 6 0 0.187159 2.066694 0.192748 26 1 0 0.361219 3.144400 0.198488 27 1 0 -0.639708 1.869430 -0.490582 28 1 0 -0.087637 1.759185 1.201243 29 8 0 0.213212 -0.540636 -0.870857 30 1 0 -0.610665 -0.849610 -0.178010 31 6 0 -1.402125 -1.098259 0.996550 32 1 0 -1.396045 -2.183751 0.892124 33 8 0 -0.593960 -0.589164 1.921469 34 1 0 0.015783 -1.249860 2.283894 35 6 0 -2.656979 -0.348374 0.723894 36 1 0 -3.062248 -0.612670 -0.252996 37 1 0 -3.393998 -0.646375 1.482569 38 1 0 -2.510536 0.728830 0.795700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516018 0.000000 3 C 2.484108 1.540214 0.000000 4 H 2.832241 2.156419 1.095055 0.000000 5 H 3.411438 2.138834 1.093049 1.757469 0.000000 6 C 2.870971 2.570833 1.527523 2.147448 2.173324 7 H 3.884148 3.502257 2.152686 2.453276 2.499964 8 H 3.237794 2.870919 2.174079 3.064108 2.507776 9 C 2.491979 1.545503 2.555839 3.475966 2.675676 10 H 3.430314 2.159177 2.842267 3.725260 2.529300 11 H 2.834128 2.204362 2.774830 3.824325 2.908432 12 H 2.686656 2.183293 3.500549 4.310914 3.714809 13 C 2.487932 1.534264 2.512149 2.608571 2.804215 14 H 3.425727 2.143074 2.742128 2.898240 2.590426 15 H 2.756692 2.193763 3.481848 3.642364 3.794933 16 H 2.791146 2.190114 2.733478 2.369499 3.159847 17 C 1.514706 2.682867 3.014607 3.384618 4.018833 18 C 2.479483 3.010382 2.498661 2.741220 3.459970 19 H 2.823187 3.375967 2.740982 2.527107 3.740878 20 H 3.407666 4.016605 3.459780 3.739054 4.312657 21 C 2.491792 3.395632 3.878616 4.551092 4.673311 22 H 3.429153 4.391147 4.656516 5.260001 5.465644 23 H 2.836324 3.244409 3.603328 4.471009 4.190207 24 H 2.689674 3.696871 4.532366 5.195159 5.299302 25 C 2.488755 3.916066 4.291428 4.367819 5.359746 26 H 3.425157 4.761388 4.923245 5.026891 5.970079 27 H 2.777368 4.290313 4.979946 5.120718 6.012913 28 H 2.745761 4.066235 4.310894 4.111246 5.402833 29 O 1.300162 2.371467 3.664044 3.958650 4.481825 30 H 2.026818 3.028041 4.211505 4.229837 5.058210 31 C 3.116476 3.985506 4.914827 4.611668 5.771935 32 H 3.566943 4.085410 5.126824 4.832938 5.831389 33 O 2.910184 3.705641 4.235458 3.722227 5.151895 34 H 3.052300 3.437592 3.833684 3.186119 4.631987 35 C 4.063375 5.202218 6.147320 5.893608 7.075051 36 H 4.369815 5.491436 6.627214 6.520481 7.506352 37 H 5.014220 6.053109 6.914240 6.526168 7.819019 38 H 4.025130 5.348183 6.144021 5.908310 7.153351 6 7 8 9 10 6 C 0.000000 7 H 1.093023 0.000000 8 H 1.093942 1.749493 0.000000 9 C 3.221092 4.172720 2.959981 0.000000 10 H 3.719629 4.500210 3.444974 1.092122 0.000000 11 H 2.902060 3.835658 2.307652 1.088589 1.762769 12 H 4.141186 5.154221 3.870938 1.091503 1.770423 13 C 3.885693 4.649720 4.317021 2.497378 2.654978 14 H 4.222400 4.851261 4.566341 2.696850 2.392428 15 H 4.730756 5.591452 5.049321 2.753062 2.981309 16 H 4.092868 4.718510 4.755855 3.470466 3.666466 17 C 2.571151 3.503186 2.868920 3.397758 4.394648 18 C 1.527304 2.153784 2.173965 3.881015 4.661453 19 H 2.149415 2.458763 3.065779 4.548562 5.260060 20 H 2.172679 2.499516 2.508634 4.680166 5.475316 21 C 3.215933 4.168044 2.950541 3.409622 4.449275 22 H 3.710475 4.491060 3.430442 4.449021 5.455800 23 H 2.901956 3.835813 2.303109 2.894578 3.823126 24 H 4.139355 5.152279 3.865910 3.535892 4.607154 25 C 3.884997 4.649602 4.312920 4.768832 5.784149 26 H 4.199078 4.821265 4.548488 5.512471 6.530199 27 H 4.729189 5.590786 5.034166 4.970511 6.025735 28 H 4.101182 4.739424 4.759150 5.194015 6.124348 29 O 4.151927 5.180832 4.400556 2.965125 3.899949 30 H 4.835490 5.778627 5.264313 3.884724 4.703232 31 C 5.625680 6.424559 6.251768 5.091334 5.795358 32 H 6.074849 6.879094 6.665937 5.092303 5.638470 33 O 4.873694 5.522778 5.667819 5.072073 5.747198 34 H 4.706641 5.276771 5.555505 4.884591 5.401762 35 C 6.625873 7.441227 7.193145 6.170180 6.984091 36 H 7.118308 8.021345 7.552094 6.222459 7.044409 37 H 7.462158 8.205335 8.110139 7.106127 7.855313 38 H 6.374207 7.150653 6.940709 6.335622 7.240317 11 12 13 14 15 11 H 0.000000 12 H 1.772431 0.000000 13 C 3.466339 2.784136 0.000000 14 H 3.670761 3.120470 1.091304 0.000000 15 H 3.793276 2.595362 1.090238 1.761663 0.000000 16 H 4.341626 3.799772 1.091988 1.751160 1.784945 17 C 3.245097 3.693704 3.914280 4.766866 4.269783 18 C 3.604735 4.530120 4.285107 4.937937 4.959049 19 H 4.468590 5.187773 4.354757 5.043089 5.082816 20 H 4.197593 5.301048 5.354836 5.985491 5.995101 21 C 2.893266 3.531873 4.767056 5.505886 4.965188 22 H 3.821676 4.603454 5.781249 6.525631 6.016987 23 H 2.108558 3.180879 4.714684 5.266916 4.995916 24 H 3.183972 3.313212 4.877623 5.669692 4.831600 25 C 4.714978 4.874142 4.836552 5.821169 5.039726 26 H 5.274166 5.679098 5.812721 6.749940 6.077442 27 H 4.988113 4.831688 5.072821 6.108015 5.040431 28 H 5.297916 5.365367 4.734759 5.734560 5.003541 29 O 3.462371 2.649206 2.804162 3.815802 2.544104 30 H 4.497071 3.576583 2.992077 4.065055 2.627238 31 C 5.763852 4.883354 3.592687 4.623412 3.303478 32 H 5.919490 4.812108 3.306757 4.221471 2.819719 33 O 5.656961 5.147280 3.470497 4.461909 3.593337 34 H 5.561232 5.075831 2.943710 3.816658 3.229672 35 C 6.720758 5.830525 4.998119 6.049049 4.610654 36 H 6.778756 5.701100 5.285554 6.312778 4.702730 37 H 7.711771 6.792038 5.670903 6.672075 5.292127 38 H 6.727442 6.079485 5.429625 6.512547 5.190305 16 17 18 19 20 16 H 0.000000 17 C 4.103210 0.000000 18 C 4.318288 1.539770 0.000000 19 H 4.109612 2.154760 1.095170 0.000000 20 H 5.410767 2.137536 1.093156 1.757563 0.000000 21 C 5.230331 1.546419 2.556325 3.476621 2.678758 22 H 6.158808 2.158417 2.840711 3.726132 2.529309 23 H 5.323738 2.209910 2.782334 3.830911 2.920945 24 H 5.416401 2.183063 3.500492 4.309679 3.715736 25 C 4.787178 1.533479 2.509566 2.606235 2.796609 26 H 5.766267 2.140965 2.715065 2.861569 2.557045 27 H 5.108096 2.186594 3.475958 3.649272 3.771417 28 H 4.441098 2.178570 2.750931 2.394079 3.190596 29 O 3.165422 2.377083 3.664157 3.953117 4.484518 30 H 3.023048 3.055291 4.225367 4.237620 5.080060 31 C 3.185614 4.002477 4.922127 4.613314 5.783729 32 H 2.927953 4.720835 5.607075 5.339325 6.551118 33 O 2.808896 3.597462 4.141153 3.607490 5.017978 34 H 2.078204 3.941694 4.255304 3.682968 5.228702 35 C 4.663273 4.589176 5.669106 5.380505 6.349840 36 H 5.143579 4.958176 6.218838 6.093545 6.878794 37 H 5.184590 5.558080 6.509983 6.084911 7.196097 38 H 5.101707 4.178413 5.226223 4.928563 5.759653 21 22 23 24 25 21 C 0.000000 22 H 1.092099 0.000000 23 H 1.088938 1.762512 0.000000 24 H 1.091639 1.769413 1.772559 0.000000 25 C 2.499616 2.656288 3.470948 2.783530 0.000000 26 H 2.720421 2.419189 3.690320 3.151723 1.091687 27 H 2.722014 2.937504 3.767780 2.560288 1.090670 28 H 3.465298 3.679870 4.339760 3.776345 1.089559 29 O 2.974324 3.910939 3.468440 2.662345 2.816043 30 H 3.915904 4.744034 4.515146 3.611995 3.046114 31 C 5.112457 5.824317 5.777132 4.906838 3.631646 32 H 5.752529 6.575874 6.283877 5.489482 4.589329 33 O 4.975059 5.608570 5.605815 5.056565 3.263772 34 H 5.348928 6.063468 5.821948 5.513926 3.924511 35 C 5.522587 6.054374 6.364255 5.163092 3.768791 36 H 5.630362 6.196289 6.451552 5.069730 4.235130 37 H 6.577164 7.079266 7.417406 6.254646 4.674298 38 H 5.101626 5.461855 6.045601 4.823498 3.070991 26 27 28 29 30 26 H 0.000000 27 H 1.761312 0.000000 28 H 1.767995 1.783034 0.000000 29 O 3.839908 2.584666 3.110190 0.000000 30 H 4.127762 2.737101 2.996950 1.119944 0.000000 31 C 4.663308 3.405880 3.151947 2.531297 1.437994 32 H 5.653167 4.348815 4.165841 2.897868 1.882005 33 O 4.221437 3.444527 2.507954 2.907054 2.115638 34 H 4.876244 4.225796 3.199559 3.239510 2.571694 35 C 4.645970 3.234654 3.357259 3.289102 2.291739 36 H 5.102895 3.476488 4.072938 3.334004 2.464148 37 H 5.488213 4.220037 4.098522 4.308335 3.247425 38 H 3.799817 2.540764 2.663933 3.436242 2.655013 31 32 33 34 35 31 C 0.000000 32 H 1.090520 0.000000 33 O 1.329580 2.060484 0.000000 34 H 1.921120 2.191445 0.969359 0.000000 35 C 1.487053 2.233129 2.397543 3.223342 0.000000 36 H 2.133816 2.560436 3.289574 4.039319 1.090143 37 H 2.099516 2.589202 2.834805 3.554282 1.098903 38 H 2.146432 3.120019 2.584130 3.537262 1.089482 36 37 38 36 H 0.000000 37 H 1.767309 0.000000 38 H 1.789908 1.772987 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8859844 0.5441381 0.4509207 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.0782462849 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01348 SCF Done: E(RB3LYP) = -638.735137389 A.U. after 12 cycles Convg = 0.2036D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000886450 -0.000629768 0.001254258 2 6 0.000080872 0.000139960 -0.000384554 3 6 -0.000050326 -0.000004858 -0.000011711 4 1 0.000056482 0.000069119 0.000073192 5 1 -0.000050418 -0.000069911 -0.000005669 6 6 0.000147838 0.000026275 0.000021458 7 1 -0.000000698 0.000018708 -0.000002816 8 1 0.000031774 -0.000000856 0.000033294 9 6 0.000065358 0.000097181 -0.000078349 10 1 0.000062431 0.000048722 0.000029342 11 1 -0.000062299 0.000026973 -0.000092624 12 1 0.000002236 -0.000027154 0.000028454 13 6 -0.000107703 -0.000013461 -0.000021930 14 1 -0.000056989 -0.000015462 0.000031205 15 1 0.000110054 -0.000028964 -0.000087638 16 1 -0.000175645 -0.000019387 0.000211813 17 6 0.000197869 0.000079266 -0.000494348 18 6 -0.000040006 -0.000000437 -0.000023018 19 1 0.000023378 -0.000043672 0.000026750 20 1 -0.000050308 0.000009339 0.000024007 21 6 0.000039521 -0.000065083 0.000004962 22 1 -0.000003044 -0.000006725 0.000032165 23 1 -0.000025569 0.000011793 -0.000025040 24 1 0.000026934 -0.000013097 0.000008956 25 6 -0.000148036 -0.000161143 -0.000011118 26 1 0.000011460 -0.000034478 0.000156401 27 1 -0.000045958 0.000061217 -0.000021079 28 1 -0.000220447 -0.000089956 0.000135760 29 8 0.000237189 0.000031813 -0.001434445 30 1 0.000689489 0.000611692 0.000460445 31 6 0.000026715 -0.000410807 0.000358150 32 1 0.000030338 -0.000081513 -0.000097087 33 8 -0.000384518 0.000089821 0.000616668 34 1 0.000317133 0.000115363 -0.000423929 35 6 -0.000025507 0.000113162 -0.000216457 36 1 -0.000011100 -0.000002380 0.000016459 37 1 0.000075076 0.000076691 0.000027070 38 1 0.000112873 0.000092016 -0.000118994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434445 RMS 0.000265335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003061817 RMS 0.000246194 Search for a saddle point. Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 Eigenvalues --- -0.03601 -0.00062 0.00170 0.00246 0.00361 Eigenvalues --- 0.00424 0.00456 0.00563 0.00676 0.01007 Eigenvalues --- 0.01041 0.01135 0.01741 0.02259 0.02385 Eigenvalues --- 0.03503 0.03600 0.03831 0.03835 0.03935 Eigenvalues --- 0.04040 0.04240 0.04294 0.04355 0.04367 Eigenvalues --- 0.04401 0.04469 0.04573 0.04585 0.04649 Eigenvalues --- 0.04675 0.04750 0.04763 0.04828 0.05552 Eigenvalues --- 0.05811 0.05931 0.06456 0.06751 0.07078 Eigenvalues --- 0.07385 0.07944 0.08214 0.08653 0.10183 Eigenvalues --- 0.10487 0.10886 0.11711 0.11826 0.11902 Eigenvalues --- 0.12176 0.12307 0.12551 0.12697 0.13863 Eigenvalues --- 0.14227 0.14415 0.14529 0.14632 0.14935 Eigenvalues --- 0.15177 0.15341 0.15447 0.15552 0.17271 Eigenvalues --- 0.17461 0.18138 0.18240 0.18859 0.20957 Eigenvalues --- 0.22505 0.23616 0.24678 0.25985 0.26197 Eigenvalues --- 0.26288 0.26502 0.26901 0.27657 0.29596 Eigenvalues --- 0.29958 0.31533 0.32687 0.32756 0.32920 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33769 Eigenvalues --- 0.33851 0.33904 0.33920 0.33995 0.34025 Eigenvalues --- 0.34133 0.34206 0.34509 0.34670 0.34815 Eigenvalues --- 0.34965 0.38002 0.38279 0.38504 0.38944 Eigenvalues --- 0.43746 0.51910 0.540531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D100 1 0.60124 -0.56196 0.17123 -0.15311 -0.13640 D92 D99 D91 D96 R33 1 0.12594 -0.12249 -0.12096 0.11583 -0.11506 RFO step: Lambda0=5.839023998D-06 Lambda=-6.60167968D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02724374 RMS(Int)= 0.00053728 Iteration 2 RMS(Cart)= 0.00075097 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86486 -0.00023 0.00000 -0.00199 -0.00199 2.86287 R2 2.86238 -0.00033 0.00000 -0.00144 -0.00144 2.86094 R3 2.45695 -0.00075 0.00000 -0.00369 -0.00369 2.45326 R4 2.91058 0.00008 0.00000 0.00011 0.00011 2.91070 R5 2.92058 0.00010 0.00000 0.00017 0.00017 2.92075 R6 2.89934 0.00020 0.00000 0.00014 0.00014 2.89948 R7 2.06935 0.00004 0.00000 0.00029 0.00029 2.06964 R8 2.06556 0.00000 0.00000 0.00005 0.00005 2.06561 R9 2.88660 0.00011 0.00000 0.00071 0.00071 2.88731 R10 2.06551 0.00000 0.00000 -0.00001 -0.00001 2.06550 R11 2.06725 -0.00001 0.00000 -0.00009 -0.00009 2.06716 R12 2.88619 0.00009 0.00000 0.00054 0.00055 2.88673 R13 2.06381 0.00001 0.00000 0.00020 0.00020 2.06401 R14 2.05713 0.00002 0.00000 0.00020 0.00020 2.05733 R15 2.06264 -0.00001 0.00000 -0.00017 -0.00017 2.06247 R16 2.06227 -0.00003 0.00000 -0.00005 -0.00005 2.06222 R17 2.06025 -0.00002 0.00000 0.00001 0.00001 2.06026 R18 2.06356 0.00026 0.00000 0.00022 0.00022 2.06378 R19 2.90974 0.00005 0.00000 0.00007 0.00007 2.90981 R20 2.92231 -0.00002 0.00000 -0.00062 -0.00062 2.92169 R21 2.89786 0.00031 0.00000 0.00113 0.00113 2.89898 R22 2.06957 0.00001 0.00000 0.00013 0.00013 2.06971 R23 2.06577 0.00000 0.00000 -0.00003 -0.00003 2.06573 R24 2.06377 -0.00001 0.00000 0.00006 0.00006 2.06382 R25 2.05779 -0.00002 0.00000 -0.00013 -0.00013 2.05766 R26 2.06290 -0.00001 0.00000 -0.00008 -0.00008 2.06282 R27 2.06299 -0.00003 0.00000 0.00003 0.00003 2.06301 R28 2.06107 0.00004 0.00000 0.00027 0.00027 2.06134 R29 2.05897 0.00020 0.00000 0.00049 0.00049 2.05946 R30 2.11639 -0.00037 0.00000 0.01195 0.01195 2.12834 R31 2.71742 0.00005 0.00000 -0.01729 -0.01729 2.70012 R32 2.06078 0.00009 0.00000 0.00056 0.00056 2.06134 R33 2.51254 0.00019 0.00000 0.00377 0.00377 2.51632 R34 2.81012 0.00010 0.00000 0.00200 0.00200 2.81212 R35 1.83182 -0.00004 0.00000 -0.00010 -0.00010 1.83172 R36 2.06007 -0.00002 0.00000 0.00042 0.00042 2.06049 R37 2.07663 -0.00005 0.00000 -0.00050 -0.00050 2.07613 R38 2.05882 0.00010 0.00000 -0.00008 -0.00008 2.05874 A1 2.17395 0.00011 0.00000 -0.00122 -0.00123 2.17271 A2 1.99850 0.00034 0.00000 0.00077 0.00078 1.99928 A3 2.00746 -0.00044 0.00000 -0.00038 -0.00037 2.00709 A4 1.89784 -0.00002 0.00000 -0.00044 -0.00045 1.89740 A5 1.90183 0.00007 0.00000 0.00140 0.00141 1.90324 A6 1.90764 -0.00013 0.00000 -0.00293 -0.00293 1.90472 A7 1.95206 -0.00008 0.00000 -0.00032 -0.00032 1.95174 A8 1.91272 0.00009 0.00000 0.00086 0.00086 1.91358 A9 1.89136 0.00007 0.00000 0.00134 0.00134 1.89271 A10 1.89631 0.00007 0.00000 0.00108 0.00108 1.89739 A11 1.87470 -0.00006 0.00000 -0.00144 -0.00144 1.87327 A12 1.98729 0.00001 0.00000 0.00055 0.00054 1.98783 A13 1.86527 -0.00001 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1.86152 -0.00004 0.00000 0.00063 0.00063 1.86214 A33 1.91567 0.00000 0.00000 -0.00180 -0.00180 1.91386 A34 1.89425 0.00000 0.00000 -0.00091 -0.00092 1.89333 A35 1.90198 0.00011 0.00000 0.00079 0.00079 1.90276 A36 1.91052 -0.00024 0.00000 -0.00258 -0.00258 1.90794 A37 1.95217 -0.00006 0.00000 0.00148 0.00148 1.95365 A38 1.91093 0.00007 0.00000 -0.00046 -0.00046 1.91047 A39 1.89373 0.00011 0.00000 0.00159 0.00159 1.89531 A40 1.98833 0.00003 0.00000 0.00105 0.00105 1.98938 A41 1.90203 -0.00008 0.00000 -0.00050 -0.00050 1.90153 A42 1.93611 0.00007 0.00000 0.00010 0.00010 1.93621 A43 1.89448 0.00003 0.00000 -0.00025 -0.00025 1.89423 A44 1.87339 -0.00005 0.00000 -0.00038 -0.00038 1.87301 A45 1.86514 0.00001 0.00000 -0.00009 -0.00009 1.86505 A46 1.89459 -0.00003 0.00000 -0.00089 -0.00089 1.89370 A47 1.96918 0.00005 0.00000 0.00009 0.00009 1.96927 A48 1.92868 -0.00001 0.00000 -0.00006 -0.00006 1.92862 A49 1.88186 0.00000 0.00000 0.00054 0.00054 1.88240 A50 1.88922 0.00002 0.00000 -0.00002 -0.00002 1.88920 A51 1.89818 -0.00003 0.00000 0.00035 0.00035 1.89852 A52 1.88676 0.00001 0.00000 -0.00098 -0.00098 1.88578 A53 1.95058 0.00003 0.00000 0.00086 0.00086 1.95144 A54 1.94050 0.00015 0.00000 0.00046 0.00046 1.94096 A55 1.87834 -0.00001 0.00000 0.00135 0.00135 1.87969 A56 1.89016 -0.00008 0.00000 -0.00140 -0.00140 1.88876 A57 1.91522 -0.00011 0.00000 -0.00034 -0.00034 1.91488 A58 1.98172 -0.00306 0.00000 -0.01098 -0.01098 1.97073 A59 1.66175 0.00008 0.00000 0.00486 0.00485 1.66660 A60 1.73904 0.00016 0.00000 0.01043 0.01041 1.74945 A61 1.80030 -0.00041 0.00000 -0.00492 -0.00490 1.79540 A62 2.03125 0.00004 0.00000 0.00047 0.00037 2.03162 A63 2.08185 0.00021 0.00000 -0.00055 -0.00050 2.08135 A64 2.03464 -0.00014 0.00000 -0.00526 -0.00526 2.02937 A65 1.96216 -0.00007 0.00000 0.00006 0.00006 1.96223 A66 1.93452 0.00004 0.00000 0.00155 0.00155 1.93607 A67 1.87824 0.00001 0.00000 0.00172 0.00172 1.87996 A68 1.95313 -0.00012 0.00000 -0.00364 -0.00364 1.94949 A69 1.87926 0.00003 0.00000 -0.00185 -0.00185 1.87740 A70 1.92702 0.00000 0.00000 -0.00058 -0.00059 1.92644 A71 1.88891 0.00005 0.00000 0.00298 0.00298 1.89189 A72 3.25201 -0.00010 0.00000 -0.02251 -0.02250 3.22950 A73 3.60399 0.00034 0.00000 -0.03899 -0.03898 3.56501 D1 0.67865 0.00000 0.00000 0.00880 0.00879 0.68744 D2 -1.45319 0.00007 0.00000 0.00860 0.00860 -1.44459 D3 2.76606 0.00002 0.00000 0.00785 0.00785 2.77391 D4 -2.96136 -0.00010 0.00000 0.00690 0.00690 -2.95445 D5 1.18999 -0.00003 0.00000 0.00670 0.00670 1.19669 D6 -0.87394 -0.00008 0.00000 0.00596 0.00596 -0.86798 D7 -0.68176 0.00000 0.00000 -0.00852 -0.00852 -0.69027 D8 1.44809 -0.00001 0.00000 -0.00679 -0.00679 1.44129 D9 -2.76656 0.00005 0.00000 -0.00591 -0.00591 -2.77247 D10 2.96051 -0.00010 0.00000 -0.00691 -0.00691 2.95360 D11 -1.19284 -0.00010 0.00000 -0.00518 -0.00518 -1.19802 D12 0.87570 -0.00004 0.00000 -0.00430 -0.00430 0.87140 D13 1.77160 0.00040 0.00000 0.00601 0.00602 1.77762 D14 -1.81942 0.00044 0.00000 0.00402 0.00401 -1.81541 D15 1.30999 -0.00008 0.00000 -0.00041 -0.00041 1.30959 D16 -2.96135 -0.00008 0.00000 -0.00056 -0.00056 -2.96191 D17 -0.80947 -0.00004 0.00000 -0.00152 -0.00152 -0.81099 D18 -2.87213 -0.00005 0.00000 0.00085 0.00085 -2.87128 D19 -0.86029 -0.00005 0.00000 0.00069 0.00069 -0.85959 D20 1.29159 -0.00002 0.00000 -0.00026 -0.00026 1.29132 D21 -0.77426 0.00004 0.00000 0.00291 0.00291 -0.77135 D22 1.23759 0.00004 0.00000 0.00275 0.00275 1.24034 D23 -2.89372 0.00008 0.00000 0.00179 0.00180 -2.89192 D24 -3.00489 -0.00002 0.00000 0.04315 0.04315 -2.96174 D25 1.19519 -0.00004 0.00000 0.04460 0.04459 1.23978 D26 -0.93132 -0.00003 0.00000 0.04267 0.04267 -0.88865 D27 1.17957 0.00001 0.00000 0.04297 0.04297 1.22254 D28 -0.90354 -0.00001 0.00000 0.04442 0.04442 -0.85912 D29 -3.03005 0.00000 0.00000 0.04249 0.04249 -2.98755 D30 -0.93075 -0.00010 0.00000 0.04120 0.04121 -0.88954 D31 -3.01386 -0.00012 0.00000 0.04265 0.04265 -2.97121 D32 1.14282 -0.00010 0.00000 0.04073 0.04073 1.18355 D33 3.11196 0.00005 0.00000 0.06190 0.06191 -3.10932 D34 1.03890 0.00010 0.00000 0.06013 0.06014 1.09903 D35 -1.12494 0.00010 0.00000 0.06253 0.06253 -1.06241 D36 -1.09301 -0.00001 0.00000 0.06012 0.06012 -1.03290 D37 3.11712 0.00005 0.00000 0.05835 0.05835 -3.10772 D38 0.95328 0.00005 0.00000 0.06074 0.06074 1.01402 D39 1.04149 0.00000 0.00000 0.06110 0.06111 1.10260 D40 -1.03156 0.00005 0.00000 0.05933 0.05933 -0.97223 D41 3.08778 0.00005 0.00000 0.06173 0.06173 -3.13368 D42 3.12102 0.00000 0.00000 -0.00595 -0.00595 3.11507 D43 -1.12203 0.00002 0.00000 -0.00654 -0.00654 -1.12857 D44 1.02552 0.00002 0.00000 -0.00513 -0.00513 1.02039 D45 1.00317 -0.00005 0.00000 -0.00768 -0.00768 0.99549 D46 3.04331 -0.00003 0.00000 -0.00827 -0.00827 3.03504 D47 -1.09233 -0.00003 0.00000 -0.00686 -0.00686 -1.09919 D48 -1.04449 -0.00003 0.00000 -0.00760 -0.00760 -1.05209 D49 0.99564 -0.00001 0.00000 -0.00819 -0.00819 0.98745 D50 -3.14000 -0.00001 0.00000 -0.00678 -0.00678 3.13641 D51 -1.03142 -0.00002 0.00000 0.00497 0.00497 -1.02645 D52 1.08683 -0.00002 0.00000 0.00499 0.00499 1.09183 D53 3.13563 -0.00002 0.00000 0.00464 0.00464 3.14027 D54 -3.12585 0.00000 0.00000 0.00552 0.00552 -3.12033 D55 -1.00760 0.00000 0.00000 0.00554 0.00554 -1.00205 D56 1.04120 0.00000 0.00000 0.00519 0.00519 1.04639 D57 1.11606 -0.00002 0.00000 0.00636 0.00636 1.12242 D58 -3.04887 -0.00002 0.00000 0.00638 0.00638 -3.04249 D59 -1.00008 -0.00002 0.00000 0.00603 0.00603 -0.99405 D60 0.81798 0.00005 0.00000 0.00135 0.00134 0.81933 D61 -1.30446 0.00012 0.00000 0.00146 0.00146 -1.30299 D62 2.96864 0.00012 0.00000 0.00189 0.00189 2.97053 D63 -1.28094 -0.00004 0.00000 0.00005 0.00005 -1.28089 D64 2.87980 0.00002 0.00000 0.00017 0.00017 2.87997 D65 0.86971 0.00002 0.00000 0.00059 0.00059 0.87031 D66 2.90252 -0.00020 0.00000 -0.00259 -0.00259 2.89993 D67 0.78008 -0.00014 0.00000 -0.00248 -0.00247 0.77761 D68 -1.23000 -0.00013 0.00000 -0.00205 -0.00205 -1.23205 D69 3.01006 -0.00007 0.00000 -0.01534 -0.01534 2.99472 D70 -1.18848 -0.00006 0.00000 -0.01521 -0.01521 -1.20368 D71 0.94079 -0.00007 0.00000 -0.01474 -0.01474 0.92606 D72 -1.17872 -0.00004 0.00000 -0.01503 -0.01503 -1.19375 D73 0.90593 -0.00003 0.00000 -0.01490 -0.01490 0.89103 D74 3.03520 -0.00004 0.00000 -0.01443 -0.01443 3.02077 D75 0.93102 0.00009 0.00000 -0.01361 -0.01361 0.91741 D76 3.01567 0.00010 0.00000 -0.01348 -0.01348 3.00219 D77 -1.13825 0.00010 0.00000 -0.01301 -0.01301 -1.15125 D78 3.12138 -0.00013 0.00000 -0.04228 -0.04228 3.07909 D79 -1.09785 -0.00011 0.00000 -0.04075 -0.04075 -1.13860 D80 1.04885 -0.00013 0.00000 -0.04024 -0.04024 1.00862 D81 1.04688 -0.00003 0.00000 -0.03935 -0.03935 1.00753 D82 3.11084 -0.00001 0.00000 -0.03781 -0.03781 3.07303 D83 -1.02565 -0.00002 0.00000 -0.03730 -0.03730 -1.06295 D84 -1.08815 -0.00008 0.00000 -0.04189 -0.04189 -1.13003 D85 0.97581 -0.00006 0.00000 -0.04035 -0.04035 0.93546 D86 3.12252 -0.00007 0.00000 -0.03984 -0.03984 3.08267 D87 -1.91567 0.00004 0.00000 -0.00788 -0.00803 -1.92370 D88 0.12805 0.00011 0.00000 -0.00277 -0.00267 0.12538 D89 2.20031 -0.00011 0.00000 -0.00481 -0.00476 2.19555 D90 -1.58524 0.00010 0.00000 0.02218 0.02218 -1.56306 D91 0.17376 0.00029 0.00000 0.03349 0.03348 0.20724 D92 2.77707 0.00053 0.00000 0.02368 0.02370 2.80076 D93 0.89911 0.00003 0.00000 -0.04614 -0.04614 0.85297 D94 2.94980 0.00009 0.00000 -0.04649 -0.04649 2.90332 D95 -1.26036 0.00009 0.00000 -0.04388 -0.04388 -1.30424 D96 -0.91193 0.00011 0.00000 -0.04868 -0.04869 -0.96062 D97 1.13876 0.00017 0.00000 -0.04903 -0.04904 1.08972 D98 -3.07140 0.00017 0.00000 -0.04642 -0.04643 -3.11783 D99 2.78419 -0.00008 0.00000 -0.03884 -0.03884 2.74536 D100 -1.44830 -0.00002 0.00000 -0.03919 -0.03919 -1.48748 D101 0.62472 -0.00002 0.00000 -0.03658 -0.03658 0.58815 Item Value Threshold Converged? Maximum Force 0.003062 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105117 0.001800 NO RMS Displacement 0.027168 0.001200 NO Predicted change in Energy=-9.402463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.281515 -0.132867 -0.253119 2 6 0 2.410045 -1.141772 -0.192722 3 6 0 3.490822 -0.617169 0.771205 4 1 0 3.135012 -0.741889 1.799466 5 1 0 4.367469 -1.260304 0.658592 6 6 0 3.857158 0.849731 0.551027 7 1 0 4.606213 1.149887 1.288256 8 1 0 4.318255 0.995613 -0.430152 9 6 0 2.967913 -1.360463 -1.617439 10 1 0 3.647968 -2.214922 -1.597701 11 1 0 3.524755 -0.499364 -1.983074 12 1 0 2.159715 -1.580648 -2.317094 13 6 0 1.862457 -2.478434 0.324655 14 1 0 2.692951 -3.183021 0.393407 15 1 0 1.116132 -2.906237 -0.345130 16 1 0 1.444761 -2.386853 1.329561 17 6 0 1.473876 1.368753 -0.265862 18 6 0 2.613590 1.723085 0.707021 19 1 0 2.238655 1.628295 1.731712 20 1 0 2.855537 2.778113 0.554278 21 6 0 1.784650 1.824700 -1.710137 22 1 0 1.772868 2.916383 -1.739024 23 1 0 2.761665 1.492092 -2.057190 24 1 0 1.022736 1.456370 -2.399631 25 6 0 0.178744 2.050191 0.194204 26 1 0 0.359952 3.125818 0.238895 27 1 0 -0.639544 1.880610 -0.506880 28 1 0 -0.112928 1.712213 1.188390 29 8 0 0.213100 -0.554244 -0.858330 30 1 0 -0.603158 -0.860029 -0.145099 31 6 0 -1.404687 -1.088682 1.015446 32 1 0 -1.413166 -2.175616 0.923910 33 8 0 -0.610643 -0.579786 1.955454 34 1 0 0.000041 -1.238372 2.319981 35 6 0 -2.645940 -0.324079 0.716867 36 1 0 -3.016131 -0.557044 -0.281924 37 1 0 -3.413763 -0.638820 1.436863 38 1 0 -2.493416 0.749289 0.824089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514964 0.000000 3 C 2.482907 1.540273 0.000000 4 H 2.831867 2.157383 1.095206 0.000000 5 H 3.409611 2.137825 1.093075 1.757640 0.000000 6 C 2.871600 2.571649 1.527899 2.147871 2.173530 7 H 3.882643 3.502592 2.152656 2.450425 2.502497 8 H 3.244472 2.875074 2.174619 3.064339 2.505383 9 C 2.492448 1.545594 2.555688 3.476464 2.673782 10 H 3.426799 2.158256 2.861682 3.738141 2.553397 11 H 2.856430 2.204683 2.757006 3.810293 2.875343 12 H 2.669700 2.183628 3.498246 4.312863 3.719073 13 C 2.484553 1.534339 2.513023 2.609608 2.805430 14 H 3.422512 2.142495 2.713471 2.851587 2.563430 15 H 2.779820 2.193348 3.482123 3.655075 3.779914 16 H 2.758982 2.190741 2.762229 2.404926 3.203363 17 C 1.513944 2.680391 3.014542 3.388179 4.017391 18 C 2.478074 3.009713 2.500089 2.746163 3.461076 19 H 2.820880 3.377290 2.744559 2.534919 3.745321 20 H 3.406353 4.015217 3.461009 3.744197 4.313424 21 C 2.491608 3.390224 3.876958 4.552820 4.668948 22 H 3.427428 4.389266 4.662468 5.268710 5.470396 23 H 2.843591 3.246092 3.602842 4.472567 4.186856 24 H 2.683310 3.680409 4.521638 5.189072 5.283965 25 C 2.486351 3.913699 4.291573 4.371738 5.359146 26 H 3.422044 4.754103 4.908733 5.009541 5.956039 27 H 2.794449 4.305052 4.993227 5.142373 6.024437 28 H 2.725205 4.051925 4.311273 4.116448 5.402823 29 O 1.298210 2.369554 3.660984 3.954322 4.478655 30 H 2.022974 3.026721 4.202293 4.215354 5.051067 31 C 3.120660 4.001833 4.924224 4.619937 5.785722 32 H 3.580437 4.114929 5.147929 4.848515 5.858663 33 O 2.942413 3.749006 4.269175 3.752405 5.189080 34 H 3.079799 3.482977 3.869128 3.216439 4.672807 35 C 4.049980 5.201822 6.143997 5.896270 7.075862 36 H 4.318624 5.458319 6.591899 6.496377 7.476409 37 H 5.015741 6.068381 6.936632 6.559616 7.844713 38 H 4.023516 5.352938 6.138494 5.903743 7.151056 6 7 8 9 10 6 C 0.000000 7 H 1.093016 0.000000 8 H 1.093894 1.749184 0.000000 9 C 3.221484 4.174799 2.963809 0.000000 10 H 3.748718 4.535297 3.481377 1.092229 0.000000 11 H 2.890020 3.819840 2.296990 1.088694 1.762621 12 H 4.124823 5.141956 3.854473 1.091413 1.770515 13 C 3.886741 4.649885 4.320842 2.498724 2.636843 14 H 4.200394 4.820313 4.558601 2.727787 2.411179 15 H 4.735357 5.594707 5.048292 2.727138 2.908100 16 H 4.111113 4.743945 4.774372 3.472503 3.667771 17 C 2.572299 3.503529 2.873450 3.392275 4.398090 18 C 1.527593 2.153355 2.174456 3.877748 4.678630 19 H 2.149355 2.455780 3.065726 4.547670 5.276501 20 H 2.172996 2.500942 2.507180 4.675125 5.494484 21 C 3.218495 4.172163 2.957178 3.399112 4.450071 22 H 3.722855 4.506970 3.446955 4.442333 5.465003 23 H 2.900953 3.835553 2.305801 2.893612 3.839090 24 H 4.136223 5.151286 3.866728 3.511422 4.584028 25 C 3.885763 4.648653 4.317118 4.763830 5.782527 26 H 4.184310 4.799604 4.544619 5.511276 6.535108 27 H 4.733096 5.592355 5.036752 4.975102 6.028766 28 H 4.112382 4.753575 4.771643 5.177412 6.109748 29 O 4.151697 5.177966 4.408819 2.969045 3.886236 30 H 4.827244 5.764704 5.267349 3.894967 4.692319 31 C 5.626734 6.420010 6.259880 5.111318 5.798816 32 H 6.088356 6.886555 6.688749 5.129988 5.654657 33 O 4.896650 5.536471 5.697985 5.116745 5.782244 34 H 4.729347 5.290091 5.585776 4.932185 5.441439 35 C 6.610266 7.422451 7.180338 6.167529 6.967480 36 H 7.065049 7.967384 7.498395 6.183677 6.992141 37 H 7.474408 8.218368 8.120419 7.111632 7.846064 38 H 6.357235 7.126056 6.930560 6.343361 7.236588 11 12 13 14 15 11 H 0.000000 12 H 1.773155 0.000000 13 C 3.464905 2.805926 0.000000 14 H 3.679889 3.193550 1.091279 0.000000 15 H 3.778540 2.595168 1.090243 1.763067 0.000000 16 H 4.343103 3.802528 1.092104 1.751640 1.783913 17 C 3.262635 3.657444 3.911592 4.758090 4.290664 18 C 3.606399 4.501769 4.285226 4.916760 4.977954 19 H 4.469969 5.166853 4.357356 5.014599 5.112270 20 H 4.198555 5.265713 5.354458 5.965520 6.012179 21 C 2.916116 3.479290 4.760608 5.507011 4.969097 22 H 3.846556 4.550505 5.776750 6.526603 6.023051 23 H 2.133939 3.141914 4.716655 5.278904 4.998422 24 H 3.202892 3.243919 4.858966 5.666977 4.823074 25 C 4.736725 4.838786 4.833254 5.809253 5.073041 26 H 5.300479 5.650049 5.802803 6.728166 6.107256 27 H 5.018447 4.805521 5.094381 6.128327 5.101221 28 H 5.308672 5.319423 4.712718 5.698094 5.019198 29 O 3.497874 2.640229 2.796845 3.824523 2.571130 30 H 4.532979 3.587523 2.986497 4.068245 2.680100 31 C 5.799812 4.904367 3.617020 4.643686 3.392520 32 H 5.970213 4.860409 3.343727 4.261044 2.922604 33 O 5.711392 5.189536 3.518607 4.486709 3.699569 34 H 5.611242 5.126774 2.997945 3.839937 3.336202 35 C 6.737795 5.820499 5.012057 6.064811 4.684929 36 H 6.758730 5.655004 5.278286 6.320241 4.753767 37 H 7.736825 6.785492 5.697340 6.697292 5.369974 38 H 6.757048 6.078427 5.444379 6.522803 5.268660 16 17 18 19 20 16 H 0.000000 17 C 4.080539 0.000000 18 C 4.318022 1.539805 0.000000 19 H 4.112591 2.154657 1.095241 0.000000 20 H 5.410012 2.137267 1.093139 1.757548 0.000000 21 C 5.205043 1.546092 2.557365 3.477214 2.680181 22 H 6.135811 2.157490 2.848492 3.731238 2.539789 23 H 5.315123 2.209632 2.777795 3.827253 2.912461 24 H 5.371717 2.182699 3.500463 4.309990 3.719105 25 C 4.751757 1.534075 2.509672 2.604834 2.797275 26 H 5.723278 2.140768 2.695494 2.828534 2.539352 27 H 5.091962 2.187837 3.475809 3.654994 3.761271 28 H 4.387331 2.179623 2.768706 2.414992 3.217145 29 O 3.108426 2.374551 3.660451 3.946475 4.481354 30 H 2.949541 3.048954 4.212607 4.217828 5.068311 31 C 3.146946 3.995855 4.914032 4.600972 5.771853 32 H 2.894291 4.723676 5.609071 5.334611 6.549647 33 O 2.807476 3.616112 4.154212 3.611673 5.025254 34 H 2.094555 3.956750 4.266440 3.684458 5.234856 35 C 4.622150 4.561175 5.643903 5.357326 6.317933 36 H 5.083763 4.885603 6.153923 6.036822 6.804336 37 H 5.164532 5.551453 6.514618 6.097260 7.194338 38 H 5.059657 4.160665 5.200336 4.897850 5.727148 21 22 23 24 25 21 C 0.000000 22 H 1.092129 0.000000 23 H 1.088867 1.762826 0.000000 24 H 1.091596 1.769388 1.772686 0.000000 25 C 2.501259 2.651206 3.471561 2.791582 0.000000 26 H 2.742518 2.439746 3.702607 3.191890 1.091700 27 H 2.706967 2.900127 3.758009 2.554537 1.090812 28 H 3.466254 3.684563 4.341144 3.772146 1.089819 29 O 2.975688 3.905604 3.481370 2.659641 2.809286 30 H 3.919023 4.737866 4.528863 3.618308 3.032470 31 C 5.107687 5.807280 5.784460 4.902288 3.610293 32 H 5.759059 6.570425 6.306208 5.492802 4.574286 33 O 4.995552 5.617249 5.636174 5.077463 3.262194 34 H 5.367410 6.072925 5.851635 5.530125 3.919886 35 C 5.489784 6.004819 6.343190 5.132421 3.726818 36 H 5.546170 6.092811 6.382277 4.985075 4.151096 37 H 6.557136 7.044633 7.408448 6.228245 4.656295 38 H 5.087304 5.428354 6.038991 4.822413 3.038016 26 27 28 29 30 26 H 0.000000 27 H 1.762304 0.000000 28 H 1.767324 1.783149 0.000000 29 O 3.842958 2.603657 3.071187 0.000000 30 H 4.118496 2.764653 2.938528 1.126269 0.000000 31 C 4.634544 3.423392 3.089267 2.532567 1.428844 32 H 5.631909 4.370196 4.108015 2.906883 1.878740 33 O 4.197634 3.481015 2.467665 2.931994 2.119178 34 H 4.848361 4.257729 3.162153 3.258080 2.565855 35 C 4.600613 3.222396 3.284048 3.272359 2.281049 36 H 5.023213 3.411880 3.967360 3.280273 2.435767 37 H 5.463383 4.221605 4.060124 4.292925 3.232806 38 H 3.759263 2.547196 2.593581 3.443104 2.665015 31 32 33 34 35 31 C 0.000000 32 H 1.090814 0.000000 33 O 1.331577 2.062717 0.000000 34 H 1.922883 2.196496 0.969304 0.000000 35 C 1.488112 2.234007 2.396230 3.226007 0.000000 36 H 2.136015 2.577461 3.285232 4.041214 1.090365 37 H 2.101513 2.574345 2.851298 3.576788 1.098639 38 H 2.144781 3.119611 2.567345 3.522189 1.089440 36 37 38 36 H 0.000000 37 H 1.766077 0.000000 38 H 1.789693 1.774648 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8862848 0.5428085 0.4510373 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1079.7783106900 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01345 SCF Done: E(RB3LYP) = -638.735047781 A.U. after 12 cycles Convg = 0.2273D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000643244 0.000213720 -0.000890285 2 6 -0.000029256 0.000094524 0.000268783 3 6 -0.000027160 -0.000040147 0.000122411 4 1 -0.000034550 -0.000036665 -0.000056058 5 1 0.000015992 0.000005965 0.000054876 6 6 -0.000019984 -0.000010896 0.000052293 7 1 0.000029575 0.000002692 -0.000022337 8 1 -0.000057415 -0.000019589 -0.000031389 9 6 0.000172756 -0.000018878 0.000020913 10 1 0.000119079 0.000111678 -0.000009087 11 1 -0.000184953 0.000182454 -0.000147279 12 1 0.000052793 -0.000188783 0.000036877 13 6 -0.000048961 -0.000153366 0.000074106 14 1 -0.000032212 -0.000097057 -0.000199605 15 1 -0.000140568 0.000057345 0.000114459 16 1 0.000136983 -0.000018340 -0.000046326 17 6 -0.000050486 0.000041409 0.000247035 18 6 0.000004175 0.000006149 0.000041789 19 1 -0.000019164 -0.000010489 0.000001189 20 1 0.000007936 0.000007275 0.000026276 21 6 0.000003152 0.000033877 0.000078333 22 1 0.000051547 0.000015067 0.000004317 23 1 0.000088688 -0.000071641 -0.000059007 24 1 -0.000007868 0.000027398 0.000013725 25 6 0.000004098 0.000099747 -0.000015457 26 1 -0.000057261 -0.000001015 -0.000076908 27 1 0.000029741 -0.000035187 0.000049321 28 1 0.000156824 0.000164166 -0.000092184 29 8 -0.000296707 -0.000180745 0.001093854 30 1 -0.000260893 0.000220103 -0.000122864 31 6 -0.000264093 0.000048562 0.000033880 32 1 0.000202436 0.000001855 -0.000227054 33 8 -0.000031546 -0.000332062 -0.000507507 34 1 0.000074454 0.000020482 0.000044642 35 6 -0.000121885 -0.000219671 0.000118170 36 1 -0.000094311 -0.000095347 0.000065489 37 1 0.000024784 0.000201596 0.000152280 38 1 -0.000038983 -0.000026182 -0.000211671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093854 RMS 0.000189121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001578530 RMS 0.000190448 Search for a saddle point. Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 14 15 16 17 18 Eigenvalues --- -0.03599 0.00138 0.00181 0.00259 0.00361 Eigenvalues --- 0.00412 0.00433 0.00565 0.00678 0.00871 Eigenvalues --- 0.01058 0.01086 0.01644 0.02257 0.02376 Eigenvalues --- 0.03448 0.03600 0.03831 0.03835 0.03935 Eigenvalues --- 0.04040 0.04239 0.04294 0.04356 0.04367 Eigenvalues --- 0.04401 0.04469 0.04572 0.04584 0.04649 Eigenvalues --- 0.04674 0.04750 0.04765 0.04831 0.05550 Eigenvalues --- 0.05811 0.05932 0.06456 0.06750 0.07078 Eigenvalues --- 0.07385 0.07941 0.08214 0.08653 0.10180 Eigenvalues --- 0.10483 0.10862 0.11712 0.11826 0.11902 Eigenvalues --- 0.12176 0.12307 0.12551 0.12697 0.13862 Eigenvalues --- 0.14227 0.14417 0.14529 0.14631 0.14931 Eigenvalues --- 0.15177 0.15335 0.15444 0.15547 0.17268 Eigenvalues --- 0.17431 0.18137 0.18235 0.18855 0.20959 Eigenvalues --- 0.22503 0.23571 0.24538 0.25984 0.26191 Eigenvalues --- 0.26287 0.26482 0.26888 0.27656 0.29609 Eigenvalues --- 0.30047 0.31533 0.32687 0.32756 0.32920 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33767 Eigenvalues --- 0.33852 0.33905 0.33920 0.33995 0.34025 Eigenvalues --- 0.34132 0.34209 0.34508 0.34670 0.34819 Eigenvalues --- 0.34965 0.37945 0.38268 0.38486 0.38939 Eigenvalues --- 0.43755 0.51908 0.540971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D100 1 0.60286 -0.56278 0.17150 -0.14891 -0.13189 D92 D91 D96 D99 R33 1 0.12489 -0.12255 0.12088 -0.11814 -0.11515 RFO step: Lambda0=3.924307816D-07 Lambda=-2.31211278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02524887 RMS(Int)= 0.00064411 Iteration 2 RMS(Cart)= 0.00074455 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86287 0.00016 0.00000 0.00213 0.00213 2.86500 R2 2.86094 0.00037 0.00000 0.00178 0.00178 2.86272 R3 2.45326 0.00055 0.00000 0.00121 0.00121 2.45447 R4 2.91070 0.00000 0.00000 0.00013 0.00013 2.91083 R5 2.92075 0.00013 0.00000 0.00005 0.00005 2.92080 R6 2.89948 0.00020 0.00000 0.00054 0.00054 2.90002 R7 2.06964 -0.00004 0.00000 -0.00020 -0.00020 2.06944 R8 2.06561 0.00000 0.00000 -0.00003 -0.00003 2.06558 R9 2.88731 -0.00011 0.00000 -0.00028 -0.00028 2.88703 R10 2.06550 0.00000 0.00000 -0.00002 -0.00002 2.06548 R11 2.06716 0.00001 0.00000 0.00002 0.00002 2.06718 R12 2.88673 -0.00008 0.00000 -0.00015 -0.00015 2.88658 R13 2.06401 -0.00001 0.00000 -0.00018 -0.00018 2.06383 R14 2.05733 0.00009 0.00000 -0.00025 -0.00025 2.05708 R15 2.06247 -0.00002 0.00000 0.00013 0.00013 2.06261 R16 2.06222 0.00003 0.00000 0.00001 0.00001 2.06223 R17 2.06026 0.00000 0.00000 -0.00004 -0.00004 2.06022 R18 2.06378 -0.00009 0.00000 0.00010 0.00010 2.06388 R19 2.90981 -0.00001 0.00000 -0.00028 -0.00028 2.90953 R20 2.92169 0.00001 0.00000 0.00009 0.00009 2.92178 R21 2.89898 -0.00006 0.00000 -0.00016 -0.00016 2.89882 R22 2.06971 0.00000 0.00000 -0.00006 -0.00006 2.06965 R23 2.06573 0.00001 0.00000 0.00000 0.00000 2.06573 R24 2.06382 0.00001 0.00000 -0.00006 -0.00006 2.06377 R25 2.05766 0.00012 0.00000 -0.00012 -0.00012 2.05754 R26 2.06282 -0.00001 0.00000 0.00004 0.00004 2.06286 R27 2.06301 -0.00001 0.00000 -0.00007 -0.00007 2.06294 R28 2.06134 -0.00005 0.00000 -0.00022 -0.00022 2.06112 R29 2.05946 -0.00018 0.00000 -0.00019 -0.00019 2.05927 R30 2.12834 0.00001 0.00000 -0.00271 -0.00271 2.12563 R31 2.70012 -0.00018 0.00000 0.00751 0.00751 2.70763 R32 2.06134 0.00001 0.00000 -0.00019 -0.00019 2.06115 R33 2.51632 -0.00041 0.00000 -0.00150 -0.00150 2.51481 R34 2.81212 0.00007 0.00000 -0.00103 -0.00103 2.81110 R35 1.83172 0.00005 0.00000 -0.00009 -0.00009 1.83162 R36 2.06049 -0.00001 0.00000 -0.00061 -0.00061 2.05988 R37 2.07613 0.00003 0.00000 0.00023 0.00023 2.07635 R38 2.05874 -0.00005 0.00000 0.00035 0.00035 2.05909 A1 2.17271 -0.00021 0.00000 -0.00067 -0.00068 2.17204 A2 1.99928 -0.00010 0.00000 -0.00113 -0.00113 1.99814 A3 2.00709 0.00031 0.00000 -0.00093 -0.00094 2.00616 A4 1.89740 0.00007 0.00000 0.00028 0.00028 1.89768 A5 1.90324 -0.00012 0.00000 -0.00090 -0.00090 1.90234 A6 1.90472 0.00007 0.00000 0.00139 0.00139 1.90610 A7 1.95174 0.00004 0.00000 0.00062 0.00062 1.95236 A8 1.91358 -0.00011 0.00000 -0.00057 -0.00057 1.91300 A9 1.89271 0.00005 0.00000 -0.00078 -0.00078 1.89193 A10 1.89739 -0.00005 0.00000 -0.00042 -0.00042 1.89697 A11 1.87327 0.00004 0.00000 0.00049 0.00049 1.87375 A12 1.98783 -0.00001 0.00000 0.00012 0.00012 1.98795 A13 1.86531 -0.00001 0.00000 -0.00034 -0.00034 1.86497 A14 1.89919 0.00008 0.00000 -0.00051 -0.00051 1.89868 A15 1.93665 -0.00005 0.00000 0.00062 0.00062 1.93727 A16 1.90791 -0.00001 0.00000 0.00042 0.00042 1.90833 A17 1.93730 -0.00008 0.00000 0.00003 0.00003 1.93734 A18 1.91664 0.00015 0.00000 -0.00164 -0.00165 1.91500 A19 1.85407 0.00003 0.00000 0.00033 0.00033 1.85439 A20 1.90923 -0.00003 0.00000 0.00073 0.00073 1.90997 A21 1.93745 -0.00006 0.00000 0.00023 0.00023 1.93768 A22 1.89522 0.00006 0.00000 0.00057 0.00057 1.89580 A23 1.96306 0.00000 0.00000 0.00093 0.00093 1.96399 A24 1.93070 0.00000 0.00000 -0.00086 -0.00086 1.92984 A25 1.88218 0.00001 0.00000 0.00051 0.00051 1.88269 A26 1.89106 -0.00004 0.00000 0.00002 0.00002 1.89108 A27 1.89972 -0.00003 0.00000 -0.00115 -0.00115 1.89857 A28 1.88821 0.00004 0.00000 0.00104 0.00104 1.88925 A29 1.95950 0.00005 0.00000 0.00007 0.00007 1.95957 A30 1.95381 -0.00004 0.00000 -0.00026 -0.00026 1.95355 A31 1.88212 -0.00004 0.00000 -0.00234 -0.00234 1.87978 A32 1.86214 0.00003 0.00000 -0.00038 -0.00038 1.86176 A33 1.91386 -0.00003 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1.88578 0.00003 0.00000 0.00085 0.00085 1.88664 A53 1.95144 -0.00001 0.00000 -0.00094 -0.00094 1.95049 A54 1.94096 -0.00003 0.00000 0.00035 0.00035 1.94132 A55 1.87969 -0.00002 0.00000 -0.00105 -0.00105 1.87864 A56 1.88876 -0.00002 0.00000 0.00071 0.00071 1.88947 A57 1.91488 0.00005 0.00000 0.00010 0.00010 1.91498 A58 1.97073 0.00158 0.00000 0.00368 0.00368 1.97441 A59 1.66660 -0.00018 0.00000 -0.00185 -0.00186 1.66474 A60 1.74945 -0.00067 0.00000 -0.00753 -0.00753 1.74192 A61 1.79540 0.00074 0.00000 0.00277 0.00277 1.79817 A62 2.03162 -0.00004 0.00000 0.00040 0.00036 2.03198 A63 2.08135 -0.00007 0.00000 0.00120 0.00122 2.08257 A64 2.02937 0.00015 0.00000 0.00192 0.00192 2.03130 A65 1.96223 0.00014 0.00000 0.00007 0.00007 1.96230 A66 1.93607 0.00000 0.00000 -0.00217 -0.00217 1.93390 A67 1.87996 0.00005 0.00000 -0.00047 -0.00047 1.87949 A68 1.94949 0.00010 0.00000 0.00284 0.00285 1.95233 A69 1.87740 0.00000 0.00000 0.00328 0.00328 1.88068 A70 1.92644 -0.00007 0.00000 0.00005 0.00005 1.92649 A71 1.89189 -0.00009 0.00000 -0.00357 -0.00357 1.88832 A72 3.22950 0.00115 0.00000 0.01751 0.01751 3.24702 A73 3.56501 -0.00013 0.00000 0.03257 0.03258 3.59758 D1 0.68744 0.00003 0.00000 -0.00361 -0.00361 0.68383 D2 -1.44459 0.00001 0.00000 -0.00398 -0.00398 -1.44858 D3 2.77391 -0.00002 0.00000 -0.00332 -0.00332 2.77059 D4 -2.95445 0.00012 0.00000 -0.00999 -0.00999 -2.96445 D5 1.19669 0.00010 0.00000 -0.01037 -0.01037 1.18633 D6 -0.86798 0.00007 0.00000 -0.00971 -0.00971 -0.87769 D7 -0.69027 -0.00003 0.00000 0.00103 0.00103 -0.68924 D8 1.44129 -0.00007 0.00000 0.00046 0.00046 1.44175 D9 -2.77247 -0.00006 0.00000 -0.00016 -0.00016 -2.77263 D10 2.95360 -0.00001 0.00000 0.00749 0.00749 2.96109 D11 -1.19802 -0.00005 0.00000 0.00692 0.00692 -1.19110 D12 0.87140 -0.00005 0.00000 0.00629 0.00629 0.87770 D13 1.77762 -0.00046 0.00000 0.00234 0.00234 1.77996 D14 -1.81541 -0.00052 0.00000 -0.00333 -0.00333 -1.81874 D15 1.30959 0.00004 0.00000 0.00016 0.00016 1.30974 D16 -2.96191 0.00002 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-0.00017 0.00000 -0.04845 -0.04845 1.05059 D35 -1.06241 -0.00013 0.00000 -0.05059 -0.05059 -1.11300 D36 -1.03290 -0.00011 0.00000 -0.04978 -0.04978 -1.08268 D37 -3.10772 -0.00011 0.00000 -0.04761 -0.04761 3.12785 D38 1.01402 -0.00007 0.00000 -0.04975 -0.04975 0.96426 D39 1.10260 -0.00009 0.00000 -0.04987 -0.04987 1.05272 D40 -0.97223 -0.00009 0.00000 -0.04771 -0.04770 -1.01993 D41 -3.13368 -0.00006 0.00000 -0.04984 -0.04984 3.09967 D42 3.11507 0.00003 0.00000 0.00306 0.00305 3.11812 D43 -1.12857 0.00001 0.00000 0.00373 0.00373 -1.12484 D44 1.02039 -0.00002 0.00000 0.00290 0.00290 1.02329 D45 0.99549 0.00004 0.00000 0.00388 0.00388 0.99937 D46 3.03504 0.00002 0.00000 0.00456 0.00456 3.03960 D47 -1.09919 -0.00001 0.00000 0.00373 0.00373 -1.09546 D48 -1.05209 0.00003 0.00000 0.00425 0.00425 -1.04785 D49 0.98745 0.00002 0.00000 0.00492 0.00492 0.99237 D50 3.13641 -0.00002 0.00000 0.00410 0.00409 3.14050 D51 -1.02645 0.00004 0.00000 -0.00558 -0.00558 -1.03203 D52 1.09183 0.00005 0.00000 -0.00632 -0.00632 1.08551 D53 3.14027 0.00005 0.00000 -0.00592 -0.00592 3.13435 D54 -3.12033 -0.00002 0.00000 -0.00554 -0.00554 -3.12587 D55 -1.00205 -0.00001 0.00000 -0.00628 -0.00628 -1.00833 D56 1.04639 -0.00001 0.00000 -0.00588 -0.00588 1.04051 D57 1.12242 -0.00001 0.00000 -0.00652 -0.00652 1.11590 D58 -3.04249 0.00000 0.00000 -0.00726 -0.00726 -3.04976 D59 -0.99405 0.00000 0.00000 -0.00687 -0.00687 -1.00092 D60 0.81933 -0.00001 0.00000 0.00401 0.00401 0.82334 D61 -1.30299 -0.00008 0.00000 0.00484 0.00484 -1.29816 D62 2.97053 -0.00008 0.00000 0.00454 0.00454 2.97507 D63 -1.28089 0.00012 0.00000 0.00384 0.00384 -1.27705 D64 2.87997 0.00005 0.00000 0.00467 0.00467 2.88464 D65 0.87031 0.00005 0.00000 0.00436 0.00436 0.87467 D66 2.89993 0.00019 0.00000 0.00527 0.00527 2.90520 D67 0.77761 0.00012 0.00000 0.00610 0.00610 0.78371 D68 -1.23205 0.00012 0.00000 0.00580 0.00580 -1.22625 D69 2.99472 0.00008 0.00000 0.01447 0.01447 3.00919 D70 -1.20368 0.00008 0.00000 0.01420 0.01420 -1.18948 D71 0.92606 0.00007 0.00000 0.01446 0.01446 0.94052 D72 -1.19375 0.00006 0.00000 0.01402 0.01402 -1.17973 D73 0.89103 0.00007 0.00000 0.01376 0.01376 0.90479 D74 3.02077 0.00005 0.00000 0.01402 0.01402 3.03479 D75 0.91741 -0.00005 0.00000 0.01377 0.01377 0.93118 D76 3.00219 -0.00005 0.00000 0.01350 0.01350 3.01570 D77 -1.15125 -0.00006 0.00000 0.01376 0.01377 -1.13749 D78 3.07909 0.00013 0.00000 0.02727 0.02727 3.10636 D79 -1.13860 0.00011 0.00000 0.02597 0.02597 -1.11263 D80 1.00862 0.00015 0.00000 0.02567 0.02567 1.03428 D81 1.00753 0.00000 0.00000 0.02679 0.02679 1.03432 D82 3.07303 -0.00001 0.00000 0.02548 0.02548 3.09851 D83 -1.06295 0.00003 0.00000 0.02518 0.02518 -1.03776 D84 -1.13003 0.00006 0.00000 0.02782 0.02782 -1.10221 D85 0.93546 0.00004 0.00000 0.02652 0.02652 0.96198 D86 3.08267 0.00008 0.00000 0.02622 0.02622 3.10889 D87 -1.92370 0.00014 0.00000 0.00479 0.00473 -1.91898 D88 0.12538 -0.00014 0.00000 0.00132 0.00136 0.12674 D89 2.19555 0.00005 0.00000 0.00032 0.00034 2.19589 D90 -1.56306 0.00038 0.00000 -0.01053 -0.01053 -1.57359 D91 0.20724 -0.00020 0.00000 -0.01664 -0.01665 0.19059 D92 2.80076 -0.00014 0.00000 -0.01005 -0.01005 2.79072 D93 0.85297 0.00028 0.00000 0.06750 0.06751 0.92048 D94 2.90332 0.00032 0.00000 0.06997 0.06997 2.97329 D95 -1.30424 0.00030 0.00000 0.06697 0.06697 -1.23727 D96 -0.96062 0.00006 0.00000 0.06754 0.06753 -0.89309 D97 1.08972 0.00009 0.00000 0.07000 0.07000 1.15972 D98 -3.11783 0.00008 0.00000 0.06700 0.06699 -3.05084 D99 2.74536 -0.00001 0.00000 0.06100 0.06100 2.80636 D100 -1.48748 0.00002 0.00000 0.06347 0.06347 -1.42402 D101 0.58815 0.00001 0.00000 0.06046 0.06046 0.64861 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.113977 0.001800 NO RMS Displacement 0.025215 0.001200 NO Predicted change in Energy=-1.256333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278713 -0.128956 -0.253194 2 6 0 2.405673 -1.141055 -0.188714 3 6 0 3.485871 -0.617650 0.776624 4 1 0 3.127419 -0.740266 1.804106 5 1 0 4.361322 -1.262943 0.667242 6 6 0 3.855330 0.848255 0.556075 7 1 0 4.606013 1.147041 1.292190 8 1 0 4.314920 0.993255 -0.425951 9 6 0 2.964795 -1.362820 -1.612493 10 1 0 3.675490 -2.191547 -1.582889 11 1 0 3.487199 -0.488325 -1.996313 12 1 0 2.161363 -1.623650 -2.303724 13 6 0 1.855731 -2.476861 0.329226 14 1 0 2.674593 -3.197884 0.351501 15 1 0 1.075733 -2.880876 -0.316495 16 1 0 1.482373 -2.395067 1.352322 17 6 0 1.475424 1.373067 -0.263426 18 6 0 2.612650 1.722399 0.713930 19 1 0 2.235280 1.622451 1.737202 20 1 0 2.855552 2.778069 0.567260 21 6 0 1.793437 1.830755 -1.705625 22 1 0 1.799283 2.922584 -1.729221 23 1 0 2.764862 1.484609 -2.054931 24 1 0 1.025636 1.478081 -2.396808 25 6 0 0.180695 2.058777 0.191111 26 1 0 0.356392 3.136026 0.210821 27 1 0 -0.640949 1.870544 -0.501052 28 1 0 -0.103173 1.740739 1.193985 29 8 0 0.215025 -0.546319 -0.870753 30 1 0 -0.610216 -0.853536 -0.170864 31 6 0 -1.400682 -1.093570 0.999825 32 1 0 -1.401507 -2.179865 0.901767 33 8 0 -0.593631 -0.583234 1.926759 34 1 0 0.019964 -1.241876 2.286127 35 6 0 -2.650368 -0.336063 0.721746 36 1 0 -3.066461 -0.617358 -0.245691 37 1 0 -3.383848 -0.607234 1.493591 38 1 0 -2.490728 0.740832 0.767506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516093 0.000000 3 C 2.484128 1.540344 0.000000 4 H 2.832648 2.157053 1.095099 0.000000 5 H 3.411100 2.138242 1.093060 1.757318 0.000000 6 C 2.872074 2.571686 1.527750 2.147286 2.173831 7 H 3.884238 3.502850 2.152826 2.451577 2.501691 8 H 3.241566 2.873461 2.174517 3.064051 2.507519 9 C 2.492586 1.545621 2.556302 3.476660 2.675341 10 H 3.430293 2.158633 2.842606 3.725364 2.528985 11 H 2.836374 2.205259 2.775952 3.825716 2.908376 12 H 2.686606 2.183084 3.500701 4.311369 3.714373 13 C 2.486930 1.534626 2.512805 2.609257 2.804610 14 H 3.425267 2.143524 2.737975 2.890501 2.586260 15 H 2.760121 2.193637 3.482221 3.645349 3.792167 16 H 2.784676 2.190850 2.739461 2.376689 3.168499 17 C 1.514884 2.681744 3.014392 3.386732 4.017847 18 C 2.478353 3.009480 2.498455 2.741932 3.460101 19 H 2.818532 3.372707 2.739478 2.526424 3.740369 20 H 3.407398 4.016642 3.460064 3.739302 4.313596 21 C 2.492983 3.392272 3.875640 4.550590 4.668565 22 H 3.429511 4.387941 4.653718 5.259735 5.461292 23 H 2.838748 3.241280 3.599591 4.469193 4.184251 24 H 2.691040 3.693244 4.529406 5.194828 5.294187 25 C 2.487815 3.915828 4.293050 4.372594 5.360798 26 H 3.424339 4.759475 4.919742 5.024221 5.966465 27 H 2.782902 4.295252 4.985401 5.131343 6.017173 28 H 2.738557 4.063360 4.314792 4.118781 5.406595 29 O 1.298847 2.370195 3.662974 3.959107 4.480040 30 H 2.024808 3.029616 4.210856 4.228859 5.058282 31 C 3.111221 3.987883 4.914745 4.612525 5.774078 32 H 3.567035 4.094251 5.132508 4.837130 5.840029 33 O 2.909336 3.712440 4.238671 3.726381 5.157513 34 H 3.044863 3.438983 3.831549 3.184373 4.633423 35 C 4.053527 5.200047 6.142942 5.892173 7.072896 36 H 4.372543 5.497432 6.631606 6.525406 7.511470 37 H 5.001948 6.052575 6.907039 6.520024 7.816678 38 H 4.000881 5.332035 6.129054 5.901844 7.139730 6 7 8 9 10 6 C 0.000000 7 H 1.093007 0.000000 8 H 1.093902 1.749399 0.000000 9 C 3.222512 4.174947 2.963411 0.000000 10 H 3.721277 4.503124 3.448236 1.092132 0.000000 11 H 2.904591 3.839326 2.312193 1.088560 1.762764 12 H 4.142256 5.155933 3.874536 1.091484 1.770506 13 C 3.886676 4.650163 4.319676 2.498276 2.655016 14 H 4.219861 4.847025 4.567357 2.703507 2.399245 15 H 4.732224 5.592392 5.051059 2.748210 2.972821 16 H 4.096837 4.723058 4.760914 3.471778 3.669694 17 C 2.571179 3.503087 2.869391 3.394596 4.391781 18 C 1.527514 2.153815 2.174558 3.880054 4.660899 19 H 2.149186 2.458541 3.065945 4.545821 5.257736 20 H 2.173445 2.499978 2.510335 4.680834 5.476542 21 C 3.214342 4.167127 2.949042 3.402892 4.442533 22 H 3.708469 4.489901 3.427718 4.442603 5.449394 23 H 2.900245 3.834973 2.301670 2.888525 3.816567 24 H 4.138039 5.151446 3.865064 3.527918 4.598951 25 C 3.886065 4.650492 4.313689 4.765661 5.781515 26 H 4.194719 4.815050 4.546085 5.510704 6.528157 27 H 4.730657 5.591940 5.033480 4.969038 6.025164 28 H 4.107700 4.747479 4.764711 5.188528 6.119820 29 O 4.151204 5.179437 4.401963 2.962784 3.897272 30 H 4.833801 5.775109 5.266181 3.888235 4.706523 31 C 5.620788 6.417648 6.249462 5.094516 5.800300 32 H 6.076458 6.878301 6.671510 5.104278 5.652393 33 O 4.870440 5.516596 5.666960 5.079021 5.755840 34 H 4.698059 5.265613 5.549578 4.887319 5.406850 35 C 6.614692 7.428329 7.183281 6.167086 6.983598 36 H 7.120536 8.021536 7.557205 6.228958 7.051246 37 H 7.443324 8.182660 8.094271 7.108019 7.861871 38 H 6.350487 7.127695 6.914109 6.312882 7.221180 11 12 13 14 15 11 H 0.000000 12 H 1.772373 0.000000 13 C 3.467577 2.784566 0.000000 14 H 3.676176 3.129192 1.091286 0.000000 15 H 3.789624 2.590037 1.090220 1.761552 0.000000 16 H 4.343772 3.797735 1.092160 1.751441 1.785025 17 C 3.242671 3.689667 3.913798 4.765473 4.273008 18 C 3.605211 4.528348 4.284240 4.934002 4.961252 19 H 4.467864 5.183794 4.350956 5.034758 5.083519 20 H 4.200025 5.300903 5.354493 5.982584 5.997702 21 C 2.886427 3.525054 4.764458 5.504127 4.964297 22 H 3.815061 4.596672 5.778788 6.523472 6.016598 23 H 2.101827 3.176064 4.712109 5.265435 4.993273 24 H 3.175915 3.304432 4.874616 5.668942 4.830188 25 C 4.712273 4.869036 4.837027 5.820458 5.045683 26 H 5.273453 5.677620 5.810899 6.746278 6.082649 27 H 4.984142 4.828247 5.081605 6.116260 5.055398 28 H 5.295045 5.355484 4.730039 5.728504 5.003068 29 O 3.460833 2.646182 2.803366 3.817614 2.549152 30 H 4.500494 3.581036 2.994356 4.069251 2.640784 31 C 5.764940 4.886981 3.601030 4.632097 3.325626 32 H 5.929554 4.824789 3.320483 4.237186 2.848209 33 O 5.661508 5.154556 3.483864 4.472037 3.619132 34 H 5.561371 5.079180 2.953758 3.823061 3.251862 35 C 6.714220 5.827872 5.004200 6.056592 4.630102 36 H 6.784673 5.707738 5.293039 6.322615 4.720837 37 H 7.707454 6.797210 5.683699 6.687341 5.322942 38 H 6.699636 6.055178 5.425620 6.509000 5.197256 16 17 18 19 20 16 H 0.000000 17 C 4.099943 0.000000 18 C 4.317244 1.539656 0.000000 19 H 4.105540 2.154551 1.095210 0.000000 20 H 5.409555 2.137480 1.093139 1.757542 0.000000 21 C 5.225455 1.546140 2.556774 3.477309 2.681696 22 H 6.154165 2.157415 2.840949 3.727805 2.531879 23 H 5.320342 2.210109 2.783218 3.831414 2.925261 24 H 5.409793 2.182809 3.500713 4.309771 3.718099 25 C 4.783252 1.533990 2.510158 2.608084 2.795305 26 H 5.758807 2.141300 2.709642 2.854991 2.549703 27 H 5.112625 2.187004 3.476210 3.652948 3.767017 28 H 4.432146 2.179724 2.757985 2.403631 3.197326 29 O 3.156914 2.375184 3.661545 3.947965 4.482390 30 H 3.012531 3.052249 4.219617 4.227065 5.073946 31 C 3.182790 3.994007 4.911034 4.597904 5.769942 32 H 2.926786 4.717810 5.601464 5.327455 6.543359 33 O 2.814695 3.592355 4.131239 3.592175 5.004344 34 H 2.083382 3.931477 4.240372 3.662419 5.211048 35 C 4.660115 4.573166 5.651255 5.360642 6.327467 36 H 5.138657 4.958914 6.216723 6.087452 6.874595 37 H 5.186175 5.533645 6.480204 6.050243 7.158804 38 H 5.095234 4.146433 5.197193 4.904357 5.724783 21 22 23 24 25 21 C 0.000000 22 H 1.092099 0.000000 23 H 1.088806 1.762441 0.000000 24 H 1.091619 1.769405 1.772520 0.000000 25 C 2.500107 2.655873 3.471641 2.783605 0.000000 26 H 2.727929 2.427190 3.696152 3.161708 1.091661 27 H 2.716398 2.927442 3.763381 2.554491 1.090697 28 H 3.465973 3.682557 4.341277 3.773194 1.089718 29 O 2.973025 3.908980 3.468229 2.661602 2.813407 30 H 3.916434 4.742704 4.517497 3.614868 3.039429 31 C 5.106225 5.815235 5.773240 4.902807 3.618296 32 H 5.752498 6.572833 6.287214 5.491100 4.579790 33 O 4.971887 5.602052 5.604401 5.056113 3.254578 34 H 5.340445 6.052414 5.814892 5.508123 3.912702 35 C 5.507688 6.035346 6.352125 5.150679 3.745897 36 H 5.634118 6.197380 6.457240 5.075768 4.230428 37 H 6.556146 7.050601 7.400976 6.239173 4.637891 38 H 5.065410 5.421981 6.011703 4.787612 3.034091 26 27 28 29 30 26 H 0.000000 27 H 1.761504 0.000000 28 H 1.767665 1.783032 0.000000 29 O 3.840502 2.590483 3.097585 0.000000 30 H 4.122696 2.744191 2.974923 1.124833 0.000000 31 C 4.647507 3.408196 3.123226 2.531611 1.432817 32 H 5.641481 4.353408 4.140314 2.902322 1.880379 33 O 4.204746 3.452179 2.485631 2.912278 2.115033 34 H 4.856553 4.229933 3.178668 3.238478 2.566075 35 C 4.621369 3.225231 3.320289 3.284926 2.286209 36 H 5.100218 3.483960 4.051465 3.341243 2.468708 37 H 5.444896 4.200176 4.045438 4.306474 3.244088 38 H 3.762040 2.511408 2.623379 3.414931 2.637968 31 32 33 34 35 31 C 0.000000 32 H 1.090711 0.000000 33 O 1.330782 2.062159 0.000000 34 H 1.922187 2.194733 0.969254 0.000000 35 C 1.487569 2.234204 2.396522 3.224664 0.000000 36 H 2.133755 2.555418 3.291747 4.040563 1.090043 37 H 2.100779 2.598672 2.823742 3.552016 1.098759 38 H 2.146440 3.120080 2.587663 3.541316 1.089625 36 37 38 36 H 0.000000 37 H 1.768032 0.000000 38 H 1.789614 1.772610 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8863618 0.5446904 0.4517295 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.3838321941 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735172141 A.U. after 12 cycles Convg = 0.1392D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070864 -0.000050275 -0.000246447 2 6 0.000060661 0.000007048 0.000075794 3 6 0.000022604 -0.000064447 -0.000004347 4 1 0.000012822 0.000022795 0.000010599 5 1 -0.000004368 -0.000007308 0.000021948 6 6 0.000008782 -0.000008708 0.000033464 7 1 0.000005867 -0.000004597 0.000002449 8 1 -0.000011841 0.000000991 -0.000000228 9 6 -0.000008987 -0.000002930 0.000026903 10 1 0.000051616 0.000038137 0.000016345 11 1 -0.000046410 0.000019312 -0.000003952 12 1 0.000020475 -0.000043771 0.000006120 13 6 -0.000004251 0.000036868 -0.000093095 14 1 -0.000002462 0.000001695 0.000008099 15 1 0.000012031 -0.000008624 -0.000016106 16 1 -0.000123241 -0.000002270 0.000074046 17 6 0.000025324 0.000071576 0.000125948 18 6 0.000001607 0.000041932 -0.000002554 19 1 -0.000004884 0.000016940 0.000014038 20 1 0.000014186 -0.000004594 -0.000003636 21 6 -0.000059533 0.000002822 0.000033863 22 1 -0.000009825 0.000003787 0.000002503 23 1 0.000012412 0.000031398 0.000002901 24 1 0.000024874 -0.000013529 0.000002039 25 6 -0.000007166 -0.000012558 -0.000000083 26 1 0.000014440 -0.000004730 0.000050640 27 1 0.000010234 0.000038680 -0.000022185 28 1 0.000017295 0.000012334 -0.000021567 29 8 -0.000474017 -0.000277298 0.000195036 30 1 0.000302491 0.000372302 -0.000027637 31 6 0.000121883 0.000026482 0.000077208 32 1 0.000056802 0.000019085 0.000022764 33 8 -0.000223296 -0.000197928 -0.000097080 34 1 0.000184648 -0.000034369 -0.000188155 35 6 -0.000127462 -0.000087011 -0.000005600 36 1 0.000037682 0.000002741 -0.000000342 37 1 0.000019596 0.000056703 0.000001366 38 1 -0.000001453 0.000001320 -0.000071063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474017 RMS 0.000091899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000804708 RMS 0.000095680 Search for a saddle point. Step number 19 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 Eigenvalues --- -0.03607 0.00121 0.00204 0.00249 0.00363 Eigenvalues --- 0.00392 0.00459 0.00567 0.00773 0.00966 Eigenvalues --- 0.01088 0.01144 0.01678 0.02260 0.02387 Eigenvalues --- 0.03488 0.03599 0.03831 0.03835 0.03935 Eigenvalues --- 0.04040 0.04240 0.04291 0.04355 0.04369 Eigenvalues --- 0.04401 0.04469 0.04573 0.04587 0.04649 Eigenvalues --- 0.04677 0.04751 0.04761 0.04826 0.05553 Eigenvalues --- 0.05812 0.05937 0.06458 0.06756 0.07079 Eigenvalues --- 0.07386 0.07945 0.08218 0.08655 0.10182 Eigenvalues --- 0.10483 0.10900 0.11713 0.11827 0.11902 Eigenvalues --- 0.12179 0.12306 0.12550 0.12697 0.13867 Eigenvalues --- 0.14231 0.14417 0.14529 0.14632 0.14940 Eigenvalues --- 0.15180 0.15367 0.15444 0.15581 0.17267 Eigenvalues --- 0.17450 0.18137 0.18231 0.18866 0.20962 Eigenvalues --- 0.22508 0.23619 0.24662 0.25992 0.26195 Eigenvalues --- 0.26288 0.26497 0.26902 0.27655 0.29613 Eigenvalues --- 0.30102 0.31534 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33766 Eigenvalues --- 0.33852 0.33905 0.33920 0.33996 0.34025 Eigenvalues --- 0.34135 0.34209 0.34507 0.34670 0.34819 Eigenvalues --- 0.34966 0.37997 0.38277 0.38507 0.38950 Eigenvalues --- 0.43827 0.51912 0.541411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D96 1 0.59476 -0.55537 0.16996 -0.13477 0.13325 D92 D97 D91 D100 R33 1 0.12873 0.12043 -0.11814 -0.11751 -0.11325 RFO step: Lambda0=1.379805367D-06 Lambda=-2.51423496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036221 RMS(Int)= 0.00011089 Iteration 2 RMS(Cart)= 0.00015162 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86500 0.00000 0.00000 0.00113 0.00113 2.86614 R2 2.86272 0.00015 0.00000 0.00123 0.00123 2.86394 R3 2.45447 0.00012 0.00000 -0.00046 -0.00046 2.45401 R4 2.91083 0.00004 0.00000 -0.00006 -0.00006 2.91076 R5 2.92080 -0.00004 0.00000 -0.00013 -0.00013 2.92067 R6 2.90002 0.00002 0.00000 -0.00022 -0.00022 2.89980 R7 2.06944 0.00000 0.00000 -0.00002 -0.00002 2.06941 R8 2.06558 0.00000 0.00000 -0.00002 -0.00002 2.06556 R9 2.88703 0.00000 0.00000 0.00003 0.00003 2.88705 R10 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06717 R12 2.88658 0.00002 0.00000 -0.00006 -0.00006 2.88652 R13 2.06383 0.00001 0.00000 0.00002 0.00002 2.06385 R14 2.05708 -0.00001 0.00000 -0.00004 -0.00004 2.05704 R15 2.06261 -0.00001 0.00000 -0.00005 -0.00005 2.06255 R16 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R17 2.06022 0.00000 0.00000 -0.00004 -0.00004 2.06018 R18 2.06388 0.00012 0.00000 0.00026 0.00026 2.06415 R19 2.90953 0.00001 0.00000 -0.00010 -0.00010 2.90943 R20 2.92178 -0.00002 0.00000 -0.00010 -0.00010 2.92168 R21 2.89882 -0.00002 0.00000 -0.00013 -0.00013 2.89869 R22 2.06965 0.00001 0.00000 0.00003 0.00003 2.06968 R23 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R24 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 R25 2.05754 0.00000 0.00000 0.00005 0.00005 2.05760 R26 2.06286 -0.00001 0.00000 -0.00008 -0.00008 2.06279 R27 2.06294 0.00000 0.00000 0.00002 0.00002 2.06296 R28 2.06112 0.00000 0.00000 0.00008 0.00008 2.06120 R29 2.05927 -0.00003 0.00000 -0.00030 -0.00030 2.05897 R30 2.12563 -0.00048 0.00000 0.00046 0.00046 2.12609 R31 2.70763 -0.00017 0.00000 -0.00490 -0.00490 2.70273 R32 2.06115 -0.00003 0.00000 -0.00005 -0.00005 2.06110 R33 2.51481 -0.00030 0.00000 -0.00021 -0.00021 2.51461 R34 2.81110 0.00005 0.00000 0.00029 0.00029 2.81139 R35 1.83162 0.00007 0.00000 -0.00001 -0.00001 1.83161 R36 2.05988 -0.00002 0.00000 -0.00034 -0.00034 2.05954 R37 2.07635 -0.00002 0.00000 -0.00018 -0.00018 2.07617 R38 2.05909 0.00000 0.00000 0.00021 0.00021 2.05930 A1 2.17204 -0.00003 0.00000 -0.00053 -0.00053 2.17151 A2 1.99814 0.00002 0.00000 0.00031 0.00031 1.99846 A3 2.00616 0.00006 0.00000 0.00079 0.00079 2.00694 A4 1.89768 0.00002 0.00000 0.00072 0.00072 1.89840 A5 1.90234 0.00007 0.00000 -0.00063 -0.00063 1.90171 A6 1.90610 -0.00009 0.00000 0.00037 0.00037 1.90648 A7 1.95236 -0.00005 0.00000 -0.00058 -0.00058 1.95178 A8 1.91300 0.00005 0.00000 0.00105 0.00105 1.91405 A9 1.89193 0.00001 0.00000 -0.00093 -0.00093 1.89100 A10 1.89697 0.00003 0.00000 0.00105 0.00105 1.89802 A11 1.87375 -0.00002 0.00000 -0.00032 -0.00032 1.87343 A12 1.98795 0.00001 0.00000 -0.00029 -0.00029 1.98766 A13 1.86497 0.00000 0.00000 -0.00030 -0.00030 1.86467 A14 1.89868 -0.00004 0.00000 0.00000 0.00000 1.89869 A15 1.93727 0.00002 0.00000 -0.00013 -0.00013 1.93714 A16 1.90833 0.00001 0.00000 0.00003 0.00003 1.90836 A17 1.93734 0.00000 0.00000 -0.00021 -0.00021 1.93712 A18 1.91500 -0.00001 0.00000 0.00013 0.00013 1.91513 A19 1.85439 0.00000 0.00000 0.00007 0.00007 1.85447 A20 1.90997 -0.00001 0.00000 -0.00010 -0.00010 1.90986 A21 1.93768 0.00001 0.00000 0.00008 0.00008 1.93777 A22 1.89580 -0.00001 0.00000 -0.00022 -0.00022 1.89558 A23 1.96399 -0.00002 0.00000 -0.00022 -0.00022 1.96376 A24 1.92984 0.00002 0.00000 0.00028 0.00028 1.93012 A25 1.88269 0.00001 0.00000 -0.00005 -0.00005 1.88264 A26 1.89108 0.00000 0.00000 0.00007 0.00007 1.89115 A27 1.89857 0.00000 0.00000 0.00014 0.00014 1.89871 A28 1.88925 0.00001 0.00000 -0.00011 -0.00011 1.88915 A29 1.95957 -0.00002 0.00000 -0.00005 -0.00005 1.95953 A30 1.95355 0.00004 0.00000 0.00147 0.00147 1.95502 A31 1.87978 0.00000 0.00000 0.00009 0.00009 1.87987 A32 1.86176 0.00000 0.00000 -0.00108 -0.00108 1.86068 A33 1.91559 -0.00003 0.00000 -0.00042 -0.00043 1.91517 A34 1.89293 0.00001 0.00000 0.00052 0.00052 1.89345 A35 1.90341 -0.00003 0.00000 -0.00082 -0.00082 1.90259 A36 1.90881 0.00004 0.00000 0.00059 0.00059 1.90940 A37 1.95307 0.00001 0.00000 0.00034 0.00034 1.95341 A38 1.91124 -0.00002 0.00000 -0.00026 -0.00026 1.91097 A39 1.89407 -0.00002 0.00000 -0.00035 -0.00035 1.89371 A40 1.98827 0.00002 0.00000 0.00038 0.00038 1.98865 A41 1.90143 -0.00001 0.00000 -0.00011 -0.00011 1.90132 A42 1.93694 0.00000 0.00000 0.00002 0.00002 1.93696 A43 1.89429 0.00000 0.00000 -0.00012 -0.00012 1.89417 A44 1.87346 0.00000 0.00000 -0.00016 -0.00016 1.87331 A45 1.86508 0.00000 0.00000 -0.00004 -0.00004 1.86504 A46 1.89357 0.00000 0.00000 -0.00007 -0.00007 1.89350 A47 1.96996 0.00002 0.00000 -0.00004 -0.00004 1.96992 A48 1.92869 0.00000 0.00000 0.00016 0.00016 1.92885 A49 1.88192 -0.00001 0.00000 -0.00015 -0.00015 1.88177 A50 1.88923 0.00000 0.00000 -0.00008 -0.00008 1.88915 A51 1.89831 -0.00001 0.00000 0.00017 0.00017 1.89848 A52 1.88664 -0.00001 0.00000 -0.00055 -0.00055 1.88609 A53 1.95049 0.00001 0.00000 0.00028 0.00028 1.95077 A54 1.94132 -0.00001 0.00000 -0.00009 -0.00009 1.94123 A55 1.87864 0.00000 0.00000 0.00009 0.00009 1.87872 A56 1.88947 -0.00001 0.00000 -0.00054 -0.00054 1.88893 A57 1.91498 0.00002 0.00000 0.00076 0.00076 1.91574 A58 1.97441 -0.00045 0.00000 0.00165 0.00165 1.97606 A59 1.66474 -0.00003 0.00000 0.00267 0.00267 1.66741 A60 1.74192 -0.00026 0.00000 -0.00190 -0.00190 1.74002 A61 1.79817 0.00017 0.00000 0.00091 0.00091 1.79908 A62 2.03198 -0.00013 0.00000 -0.00070 -0.00070 2.03128 A63 2.08257 0.00002 0.00000 -0.00075 -0.00075 2.08182 A64 2.03130 0.00017 0.00000 0.00048 0.00048 2.03178 A65 1.96230 -0.00010 0.00000 0.00010 0.00010 1.96240 A66 1.93390 -0.00005 0.00000 -0.00221 -0.00221 1.93170 A67 1.87949 0.00004 0.00000 0.00119 0.00119 1.88068 A68 1.95233 0.00002 0.00000 0.00103 0.00102 1.95336 A69 1.88068 0.00002 0.00000 0.00203 0.00203 1.88271 A70 1.92649 -0.00002 0.00000 -0.00077 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0.00000 0.00180 0.00180 1.05239 D35 -1.11300 0.00006 0.00000 0.00127 0.00127 -1.11172 D36 -1.08268 0.00002 0.00000 0.00354 0.00354 -1.07913 D37 3.12785 0.00002 0.00000 0.00353 0.00353 3.13138 D38 0.96426 0.00005 0.00000 0.00300 0.00300 0.96727 D39 1.05272 -0.00001 0.00000 0.00290 0.00290 1.05562 D40 -1.01993 0.00000 0.00000 0.00289 0.00289 -1.01705 D41 3.09967 0.00002 0.00000 0.00236 0.00236 3.10202 D42 3.11812 0.00002 0.00000 0.00043 0.00043 3.11855 D43 -1.12484 0.00002 0.00000 0.00041 0.00041 -1.12443 D44 1.02329 0.00003 0.00000 0.00046 0.00046 1.02375 D45 0.99937 0.00000 0.00000 -0.00073 -0.00073 0.99864 D46 3.03960 0.00000 0.00000 -0.00075 -0.00075 3.03885 D47 -1.09546 0.00001 0.00000 -0.00070 -0.00070 -1.09616 D48 -1.04785 0.00001 0.00000 -0.00030 -0.00030 -1.04814 D49 0.99237 0.00002 0.00000 -0.00032 -0.00032 0.99206 D50 3.14050 0.00002 0.00000 -0.00027 -0.00027 3.14024 D51 -1.03203 0.00000 0.00000 -0.00012 -0.00012 -1.03215 D52 1.08551 0.00000 0.00000 -0.00010 -0.00010 1.08541 D53 3.13435 0.00000 0.00000 -0.00020 -0.00020 3.13414 D54 -3.12587 0.00000 0.00000 -0.00017 -0.00017 -3.12603 D55 -1.00833 0.00001 0.00000 -0.00015 -0.00015 -1.00848 D56 1.04051 0.00000 0.00000 -0.00025 -0.00025 1.04026 D57 1.11590 0.00000 0.00000 -0.00024 -0.00024 1.11565 D58 -3.04976 0.00000 0.00000 -0.00022 -0.00022 -3.04998 D59 -1.00092 0.00000 0.00000 -0.00033 -0.00033 -1.00124 D60 0.82334 -0.00004 0.00000 -0.00109 -0.00110 0.82224 D61 -1.29816 -0.00004 0.00000 -0.00112 -0.00112 -1.29927 D62 2.97507 -0.00004 0.00000 -0.00093 -0.00093 2.97414 D63 -1.27705 -0.00002 0.00000 -0.00063 -0.00063 -1.27769 D64 2.88464 -0.00002 0.00000 -0.00065 -0.00065 2.88398 D65 0.87467 -0.00002 0.00000 -0.00046 -0.00046 0.87421 D66 2.90520 0.00001 0.00000 -0.00023 -0.00023 2.90498 D67 0.78371 0.00001 0.00000 -0.00025 -0.00025 0.78346 D68 -1.22625 0.00001 0.00000 -0.00006 -0.00006 -1.22631 D69 3.00919 0.00000 0.00000 -0.00828 -0.00828 3.00091 D70 -1.18948 -0.00001 0.00000 -0.00854 -0.00854 -1.19802 D71 0.94052 -0.00001 0.00000 -0.00823 -0.00823 0.93229 D72 -1.17973 0.00000 0.00000 -0.00796 -0.00796 -1.18769 D73 0.90479 0.00000 0.00000 -0.00822 -0.00822 0.89657 D74 3.03479 0.00000 0.00000 -0.00791 -0.00791 3.02688 D75 0.93118 -0.00003 0.00000 -0.00831 -0.00831 0.92286 D76 3.01570 -0.00003 0.00000 -0.00857 -0.00857 3.00712 D77 -1.13749 -0.00004 0.00000 -0.00826 -0.00826 -1.14575 D78 3.10636 -0.00001 0.00000 -0.00772 -0.00772 3.09864 D79 -1.11263 -0.00001 0.00000 -0.00779 -0.00779 -1.12042 D80 1.03428 0.00002 0.00000 -0.00667 -0.00667 1.02762 D81 1.03432 -0.00004 0.00000 -0.00855 -0.00855 1.02577 D82 3.09851 -0.00004 0.00000 -0.00862 -0.00862 3.08989 D83 -1.03776 -0.00001 0.00000 -0.00749 -0.00749 -1.04526 D84 -1.10221 -0.00003 0.00000 -0.00857 -0.00857 -1.11079 D85 0.96198 -0.00003 0.00000 -0.00865 -0.00865 0.95333 D86 3.10889 0.00000 0.00000 -0.00752 -0.00752 3.10137 D87 -1.91898 0.00001 0.00000 -0.00504 -0.00504 -1.92402 D88 0.12674 -0.00022 0.00000 -0.00674 -0.00674 0.12000 D89 2.19589 -0.00004 0.00000 -0.00672 -0.00672 2.18916 D90 -1.57359 0.00024 0.00000 0.00605 0.00605 -1.56755 D91 0.19059 0.00004 0.00000 0.00789 0.00789 0.19848 D92 2.79072 0.00014 0.00000 0.00593 0.00593 2.79665 D93 0.92048 0.00007 0.00000 0.03001 0.03001 0.95049 D94 2.97329 0.00010 0.00000 0.03194 0.03194 3.00523 D95 -1.23727 0.00012 0.00000 0.03189 0.03189 -1.20538 D96 -0.89309 -0.00001 0.00000 0.02649 0.02649 -0.86660 D97 1.15972 0.00002 0.00000 0.02842 0.02842 1.18814 D98 -3.05084 0.00004 0.00000 0.02837 0.02837 -3.02247 D99 2.80636 -0.00007 0.00000 0.02849 0.02849 2.83485 D100 -1.42402 -0.00004 0.00000 0.03042 0.03042 -1.39360 D101 0.64861 -0.00002 0.00000 0.03037 0.03037 0.67898 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.059044 0.001800 NO RMS Displacement 0.010332 0.001200 NO Predicted change in Energy=-1.200549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.276307 -0.128138 -0.255563 2 6 0 2.403214 -1.140915 -0.186850 3 6 0 3.481516 -0.617692 0.780651 4 1 0 3.121746 -0.739336 1.807775 5 1 0 4.356732 -1.263599 0.673150 6 6 0 3.852418 0.847781 0.559558 7 1 0 4.601909 1.146690 1.296821 8 1 0 4.313961 0.991395 -0.421753 9 6 0 2.966110 -1.363086 -1.609002 10 1 0 3.678064 -2.190641 -1.576670 11 1 0 3.488235 -0.488108 -1.992037 12 1 0 2.164985 -1.625788 -2.302158 13 6 0 1.851459 -2.476888 0.328374 14 1 0 2.670788 -3.197218 0.355295 15 1 0 1.075324 -2.881589 -0.321525 16 1 0 1.472478 -2.396778 1.349684 17 6 0 1.474290 1.374381 -0.264711 18 6 0 2.610198 1.723072 0.714324 19 1 0 2.230851 1.624166 1.736985 20 1 0 2.854265 2.778443 0.567404 21 6 0 1.794393 1.831411 -1.706601 22 1 0 1.792890 2.923204 -1.732238 23 1 0 2.769545 1.491393 -2.051605 24 1 0 1.031596 1.472319 -2.399954 25 6 0 0.179717 2.061657 0.187672 26 1 0 0.359753 3.138023 0.215474 27 1 0 -0.639139 1.881352 -0.509953 28 1 0 -0.109886 1.738623 1.187135 29 8 0 0.214298 -0.545324 -0.875615 30 1 0 -0.615421 -0.849077 -0.179127 31 6 0 -1.396167 -1.096219 0.993434 32 1 0 -1.399937 -2.182021 0.890401 33 8 0 -0.580302 -0.592625 1.916172 34 1 0 0.039325 -1.252806 2.262096 35 6 0 -2.647808 -0.336087 0.730912 36 1 0 -3.086101 -0.633518 -0.221577 37 1 0 -3.364723 -0.586647 1.524836 38 1 0 -2.481708 0.740717 0.751551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516694 0.000000 3 C 2.485227 1.540310 0.000000 4 H 2.834885 2.157796 1.095087 0.000000 5 H 3.411862 2.137963 1.093048 1.757104 0.000000 6 C 2.872836 2.571425 1.527763 2.147292 2.173743 7 H 3.885191 3.502667 2.152849 2.451336 2.501713 8 H 3.241653 2.872783 2.174374 3.063919 2.507118 9 C 2.492454 1.545551 2.555719 3.476730 2.674313 10 H 3.430405 2.158417 2.840732 3.724277 2.526200 11 H 2.835057 2.205023 2.775722 3.825703 2.908418 12 H 2.687240 2.183205 3.500460 4.311930 3.713139 13 C 2.487651 1.534507 2.513613 2.611771 2.804878 14 H 3.425927 2.143338 2.737181 2.890371 2.585020 15 H 2.761565 2.193485 3.482784 3.648426 3.791426 16 H 2.786042 2.191893 2.743206 2.382655 3.171863 17 C 1.515534 2.682476 3.014978 3.387788 4.018332 18 C 2.479299 3.009549 2.498555 2.742403 3.460099 19 H 2.819924 3.372911 2.739465 2.526825 3.740361 20 H 3.408143 4.016680 3.460152 3.739630 4.313547 21 C 2.492741 3.393380 3.876972 4.552081 4.669891 22 H 3.429011 4.390648 4.658757 5.264195 5.467037 23 H 2.842254 3.246623 3.602335 4.471578 4.187295 24 H 2.686961 3.688924 4.526202 5.192796 5.290156 25 C 2.488809 3.916718 4.293299 4.373309 5.361014 26 H 3.424872 4.758877 4.916323 5.019755 5.963186 27 H 2.787776 4.300513 4.989056 5.136548 6.020729 28 H 2.736366 4.061434 4.314582 4.119335 5.406310 29 O 1.298604 2.370755 3.663764 3.961247 4.480441 30 H 2.025890 3.032720 4.214215 4.233940 5.061671 31 C 3.104721 3.978739 4.905717 4.604569 5.764239 32 H 3.562857 4.087583 5.127159 4.834102 5.833519 33 O 2.894681 3.691164 4.217630 3.706539 5.135135 34 H 3.022186 3.405558 3.800885 3.157749 4.600529 35 C 4.051550 5.196428 6.135992 5.883027 7.065918 36 H 4.391716 5.512825 6.643667 6.531986 7.522853 37 H 4.991914 6.042034 6.886637 6.494432 7.797724 38 H 3.986460 5.318233 6.116059 5.891084 7.126549 6 7 8 9 10 6 C 0.000000 7 H 1.092996 0.000000 8 H 1.093901 1.749436 0.000000 9 C 3.221200 4.173562 2.961393 0.000000 10 H 3.718316 4.499801 3.444351 1.092141 0.000000 11 H 2.903079 3.837892 2.310097 1.088538 1.762720 12 H 4.141907 5.155374 3.873458 1.091457 1.770537 13 C 3.887249 4.651149 4.319213 2.497284 2.654735 14 H 4.219003 4.846157 4.565995 2.703650 2.400061 15 H 4.732521 5.593110 5.049636 2.745637 2.971036 16 H 4.100679 4.727822 4.763584 3.471783 3.670238 17 C 2.571424 3.503173 2.869681 3.395050 4.391723 18 C 1.527481 2.153702 2.174588 3.879290 4.658985 19 H 2.149090 2.458382 3.065925 4.545318 5.256186 20 H 2.173437 2.499784 2.510514 4.679905 5.474257 21 C 3.215349 4.167916 2.950370 3.404005 4.443197 22 H 3.715019 4.496864 3.435849 4.445662 5.452476 23 H 2.899142 3.832536 2.300356 2.895270 3.822087 24 H 4.135916 5.149690 3.862446 3.522424 4.593350 25 C 3.885940 4.650070 4.313796 4.766643 5.782160 26 H 4.190741 4.809429 4.544209 5.511968 6.528217 27 H 4.731407 5.592204 5.033190 4.973138 6.029698 28 H 4.109416 4.750097 4.766266 5.186591 6.117703 29 O 4.151672 5.180108 4.401674 2.962947 3.898233 30 H 4.835966 5.777719 5.267354 3.890515 4.710301 31 C 5.613824 6.410897 6.242311 5.086585 5.792324 32 H 6.072593 6.875147 6.666405 5.097061 5.645583 33 O 4.854294 5.501283 5.650560 5.059397 5.734743 34 H 4.674481 5.244665 5.523767 4.854238 5.371785 35 C 6.609375 7.421407 7.180326 6.168144 6.984337 36 H 7.137749 8.036179 7.579006 6.251918 7.072117 37 H 7.421352 8.156205 8.077228 7.106563 7.860851 38 H 6.337939 7.116162 6.900768 6.298962 7.208070 11 12 13 14 15 11 H 0.000000 12 H 1.772423 0.000000 13 C 3.466783 2.782511 0.000000 14 H 3.676610 3.128464 1.091284 0.000000 15 H 3.787017 2.585982 1.090201 1.761594 0.000000 16 H 4.344352 3.796043 1.092299 1.750845 1.784857 17 C 3.241681 3.691783 3.914879 4.766081 4.275007 18 C 3.603423 4.529045 4.285360 4.933744 4.963036 19 H 4.466355 5.184710 4.352788 5.034715 5.086702 20 H 4.197977 5.301580 5.355489 5.982239 5.999233 21 C 2.886303 3.527641 4.765062 5.505142 4.964661 22 H 3.818212 4.599630 5.780186 6.525954 6.016697 23 H 2.106773 3.185136 4.717461 5.271243 4.998654 24 H 3.169345 3.300364 4.869515 5.664179 4.824758 25 C 4.711553 4.872145 4.838689 5.821452 5.049464 26 H 5.273456 5.682537 5.810779 6.745051 6.085732 27 H 4.984590 4.834784 5.089216 6.123409 5.065619 28 H 5.292630 5.354387 4.728094 5.725961 5.002713 29 O 3.459528 2.647188 2.803716 3.818641 2.550787 30 H 4.500770 3.583461 2.998803 4.074131 2.647641 31 C 5.756754 4.880898 3.591047 4.621854 3.320381 32 H 5.922163 4.817727 3.312762 4.229393 2.843427 33 O 5.642518 5.137931 3.461937 4.448576 3.603851 34 H 5.529682 5.048758 2.919158 3.786980 3.225108 35 C 6.714804 5.833165 4.998846 6.051002 4.631298 36 H 6.810108 5.734747 5.299052 6.328279 4.730885 37 H 7.703320 6.804657 5.675657 6.679094 5.328210 38 H 6.684124 6.042950 5.413723 6.497120 5.188938 16 17 18 19 20 16 H 0.000000 17 C 4.102184 0.000000 18 C 4.321025 1.539605 0.000000 19 H 4.110124 2.154429 1.095227 0.000000 20 H 5.413336 2.137320 1.093143 1.757532 0.000000 21 C 5.227053 1.546088 2.556981 3.477317 2.681660 22 H 6.156551 2.157312 2.844991 3.730258 2.536894 23 H 5.326258 2.210060 2.780185 3.828999 2.919398 24 H 5.405929 2.182849 3.500513 4.309935 3.719314 25 C 4.785305 1.533923 2.509828 2.607474 2.794850 26 H 5.758351 2.140842 2.704707 2.847414 2.544749 27 H 5.120505 2.187178 3.475931 3.654001 3.764219 28 H 4.430783 2.179482 2.760914 2.407174 3.201794 29 O 3.156399 2.376142 3.662494 3.949539 4.483209 30 H 3.015288 3.052537 4.221235 4.229620 5.074932 31 C 3.169778 3.990779 4.906859 4.594412 5.767207 32 H 2.916819 4.716297 5.600173 5.327888 6.542841 33 O 2.791018 3.584231 4.121429 3.584529 4.997952 34 H 2.048193 3.917396 4.226208 3.654517 5.200658 35 C 4.648235 4.572599 5.646861 5.353138 6.324543 36 H 5.134062 4.983040 6.235163 6.099433 6.895790 37 H 5.167762 5.519434 6.456889 6.020228 7.135567 38 H 5.083033 4.133309 5.185934 4.894873 5.714792 21 22 23 24 25 21 C 0.000000 22 H 1.092096 0.000000 23 H 1.088834 1.762365 0.000000 24 H 1.091579 1.769317 1.772619 0.000000 25 C 2.499693 2.651537 3.470846 2.787261 0.000000 26 H 2.731263 2.427676 3.695691 3.172760 1.091672 27 H 2.712294 2.914482 3.761367 2.555536 1.090741 28 H 3.465342 3.680561 4.340700 3.773738 1.089562 29 O 2.972559 3.905950 3.472816 2.657530 2.815694 30 H 3.914766 4.737322 4.521279 3.610210 3.039599 31 C 5.103026 5.809917 5.772448 4.899643 3.620062 32 H 5.749417 6.567778 6.287603 5.485707 4.582351 33 O 4.963830 5.594997 5.595343 5.048876 3.257385 34 H 5.323834 6.038937 5.795925 5.490502 3.912622 35 C 5.511140 6.034061 6.358443 5.158552 3.746890 36 H 5.665721 6.223900 6.492522 5.112269 4.254060 37 H 6.550241 7.037653 7.398541 6.242670 4.622183 38 H 5.051452 5.404133 5.999738 4.776037 3.024240 26 27 28 29 30 26 H 0.000000 27 H 1.761605 0.000000 28 H 1.767203 1.783420 0.000000 29 O 3.844305 2.598234 3.094583 0.000000 30 H 4.123547 2.750500 2.969584 1.125076 0.000000 31 C 4.649438 3.420408 3.119033 2.527930 1.430225 32 H 5.644014 4.364722 4.138083 2.898852 1.880451 33 O 4.206401 3.465560 2.487469 2.903051 2.111228 34 H 4.854968 4.238811 3.182209 3.221239 2.559543 35 C 4.623909 3.239063 3.309624 3.288824 2.285154 36 H 5.127323 3.520704 4.058248 3.365736 2.480429 37 H 5.427643 4.202403 4.014335 4.309671 3.245153 38 H 3.756109 2.507489 2.609807 3.401474 2.622334 31 32 33 34 35 31 C 0.000000 32 H 1.090686 0.000000 33 O 1.330672 2.061599 0.000000 34 H 1.922150 2.194644 0.969247 0.000000 35 C 1.487725 2.233851 2.396922 3.225769 0.000000 36 H 2.132188 2.545094 3.294037 4.039857 1.089864 37 H 2.101729 2.609235 2.811793 3.546105 1.098664 38 H 2.147380 3.119600 2.597978 3.551266 1.089735 36 37 38 36 H 0.000000 37 H 1.769120 0.000000 38 H 1.789076 1.771886 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860250 0.5461545 0.4524198 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.8222917628 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735179259 A.U. after 11 cycles Convg = 0.2322D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000120415 -0.000167159 -0.000030710 2 6 -0.000058447 0.000018639 -0.000049256 3 6 0.000000595 -0.000036648 0.000019450 4 1 -0.000014935 0.000009783 0.000003892 5 1 -0.000004030 -0.000009818 0.000018160 6 6 0.000007235 -0.000014941 0.000022675 7 1 0.000008596 -0.000009739 -0.000001483 8 1 -0.000006020 0.000015042 0.000012864 9 6 0.000045207 0.000033221 -0.000007227 10 1 0.000037544 0.000037461 0.000001531 11 1 -0.000050699 0.000034446 -0.000027464 12 1 0.000005568 -0.000032494 0.000009665 13 6 -0.000008408 -0.000022076 -0.000046249 14 1 -0.000009364 0.000001580 -0.000011942 15 1 0.000000907 0.000010685 -0.000001131 16 1 0.000009213 -0.000049642 0.000088935 17 6 -0.000026220 -0.000041535 -0.000023495 18 6 -0.000023983 -0.000032715 0.000047698 19 1 0.000000639 0.000028986 0.000011558 20 1 0.000009225 -0.000012230 -0.000020505 21 6 0.000019863 0.000023326 0.000020340 22 1 0.000013449 0.000006808 0.000011336 23 1 0.000015885 -0.000009170 -0.000015280 24 1 0.000004517 0.000003769 0.000009185 25 6 -0.000018492 -0.000040722 -0.000030491 26 1 -0.000005899 -0.000007939 0.000006798 27 1 -0.000004329 -0.000023788 0.000025579 28 1 -0.000043694 -0.000020312 0.000072625 29 8 0.000146356 0.000099541 -0.000369807 30 1 0.000184035 0.000149365 0.000264321 31 6 -0.000036267 -0.000119882 0.000102254 32 1 0.000046658 0.000009359 -0.000005328 33 8 -0.000085021 0.000218781 0.000141637 34 1 0.000024980 -0.000043178 -0.000156970 35 6 -0.000065005 -0.000018268 -0.000010573 36 1 0.000006159 0.000038452 -0.000041686 37 1 0.000000949 -0.000028450 -0.000051272 38 1 -0.000006351 0.000001461 0.000010365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369807 RMS 0.000068688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000589429 RMS 0.000063517 Search for a saddle point. Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.03615 0.00093 0.00211 0.00220 0.00330 Eigenvalues --- 0.00370 0.00457 0.00569 0.00828 0.00980 Eigenvalues --- 0.01093 0.01302 0.01637 0.02259 0.02390 Eigenvalues --- 0.03472 0.03598 0.03830 0.03835 0.03935 Eigenvalues --- 0.04038 0.04239 0.04290 0.04354 0.04370 Eigenvalues --- 0.04402 0.04470 0.04573 0.04587 0.04651 Eigenvalues --- 0.04678 0.04751 0.04762 0.04825 0.05554 Eigenvalues --- 0.05812 0.05938 0.06458 0.06758 0.07079 Eigenvalues --- 0.07387 0.07938 0.08219 0.08657 0.10182 Eigenvalues --- 0.10481 0.10899 0.11714 0.11827 0.11902 Eigenvalues --- 0.12179 0.12306 0.12550 0.12699 0.13868 Eigenvalues --- 0.14231 0.14420 0.14529 0.14633 0.14942 Eigenvalues --- 0.15182 0.15380 0.15444 0.15605 0.17268 Eigenvalues --- 0.17460 0.18139 0.18231 0.18867 0.20964 Eigenvalues --- 0.22510 0.23606 0.24614 0.25991 0.26195 Eigenvalues --- 0.26288 0.26484 0.26897 0.27655 0.29603 Eigenvalues --- 0.30145 0.31534 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33766 Eigenvalues --- 0.33850 0.33905 0.33920 0.33996 0.34025 Eigenvalues --- 0.34130 0.34209 0.34507 0.34670 0.34816 Eigenvalues --- 0.34965 0.37992 0.38277 0.38503 0.38954 Eigenvalues --- 0.43864 0.51915 0.541711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58999 -0.55238 0.16928 -0.13799 0.13105 D96 D100 D12 D97 D91 1 0.12826 -0.12106 0.11690 0.11551 -0.11480 RFO step: Lambda0=2.401655819D-09 Lambda=-1.16541203D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637044 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00005114 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86614 -0.00002 0.00000 -0.00043 -0.00043 2.86570 R2 2.86394 -0.00016 0.00000 -0.00043 -0.00043 2.86351 R3 2.45401 -0.00027 0.00000 -0.00039 -0.00039 2.45361 R4 2.91076 0.00001 0.00000 0.00006 0.00006 2.91082 R5 2.92067 0.00002 0.00000 -0.00014 -0.00014 2.92053 R6 2.89980 0.00007 0.00000 0.00020 0.00020 2.89999 R7 2.06941 0.00000 0.00000 0.00003 0.00003 2.06944 R8 2.06556 0.00000 0.00000 -0.00002 -0.00002 2.06554 R9 2.88705 0.00001 0.00000 -0.00003 -0.00003 2.88703 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06717 -0.00001 0.00000 -0.00001 -0.00001 2.06716 R12 2.88652 0.00000 0.00000 0.00010 0.00010 2.88663 R13 2.06385 0.00000 0.00000 -0.00001 -0.00001 2.06384 R14 2.05704 0.00001 0.00000 -0.00008 -0.00008 2.05696 R15 2.06255 0.00000 0.00000 0.00004 0.00004 2.06259 R16 2.06223 -0.00001 0.00000 0.00003 0.00003 2.06226 R17 2.06018 -0.00001 0.00000 -0.00002 -0.00002 2.06016 R18 2.06415 0.00008 0.00000 0.00028 0.00028 2.06443 R19 2.90943 0.00001 0.00000 0.00010 0.00010 2.90953 R20 2.92168 0.00001 0.00000 0.00007 0.00007 2.92175 R21 2.89869 0.00004 0.00000 0.00022 0.00022 2.89891 R22 2.06968 0.00000 0.00000 0.00002 0.00002 2.06970 R23 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06573 R24 2.06376 0.00000 0.00000 0.00002 0.00002 2.06378 R25 2.05760 0.00002 0.00000 0.00007 0.00007 2.05767 R26 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06277 R27 2.06296 -0.00001 0.00000 -0.00002 -0.00002 2.06294 R28 2.06120 -0.00001 0.00000 0.00001 0.00001 2.06121 R29 2.05897 0.00008 0.00000 0.00021 0.00021 2.05918 R30 2.12609 0.00007 0.00000 0.00114 0.00114 2.12723 R31 2.70273 0.00008 0.00000 0.00050 0.00050 2.70324 R32 2.06110 -0.00001 0.00000 0.00000 0.00000 2.06110 R33 2.51461 0.00003 0.00000 0.00038 0.00038 2.51499 R34 2.81139 0.00006 0.00000 -0.00001 -0.00001 2.81138 R35 1.83161 -0.00001 0.00000 0.00001 0.00001 1.83162 R36 2.05954 0.00002 0.00000 0.00008 0.00008 2.05962 R37 2.07617 -0.00003 0.00000 -0.00006 -0.00006 2.07611 R38 2.05930 0.00000 0.00000 0.00005 0.00005 2.05935 A1 2.17151 0.00003 0.00000 0.00036 0.00036 2.17187 A2 1.99846 0.00008 0.00000 0.00014 0.00014 1.99860 A3 2.00694 -0.00009 0.00000 -0.00037 -0.00037 2.00658 A4 1.89840 0.00000 0.00000 -0.00015 -0.00015 1.89825 A5 1.90171 -0.00005 0.00000 -0.00046 -0.00046 1.90125 A6 1.90648 0.00005 0.00000 0.00029 0.00029 1.90676 A7 1.95178 0.00001 0.00000 0.00034 0.00034 1.95212 A8 1.91405 -0.00004 0.00000 -0.00046 -0.00046 1.91359 A9 1.89100 0.00002 0.00000 0.00045 0.00045 1.89144 A10 1.89802 0.00000 0.00000 -0.00020 -0.00020 1.89782 A11 1.87343 0.00001 0.00000 0.00011 0.00011 1.87354 A12 1.98766 -0.00002 0.00000 0.00003 0.00003 1.98769 A13 1.86467 0.00000 0.00000 0.00001 0.00001 1.86468 A14 1.89869 0.00001 0.00000 -0.00031 -0.00031 1.89837 A15 1.93714 0.00000 0.00000 0.00036 0.00036 1.93750 A16 1.90836 0.00000 0.00000 0.00002 0.00002 1.90838 A17 1.93712 0.00001 0.00000 0.00027 0.00027 1.93740 A18 1.91513 -0.00001 0.00000 -0.00032 -0.00032 1.91480 A19 1.85447 -0.00001 0.00000 -0.00004 -0.00004 1.85442 A20 1.90986 0.00002 0.00000 -0.00004 -0.00004 1.90982 A21 1.93777 -0.00001 0.00000 0.00012 0.00012 1.93789 A22 1.89558 0.00001 0.00000 0.00018 0.00018 1.89575 A23 1.96376 0.00000 0.00000 0.00009 0.00009 1.96386 A24 1.93012 -0.00001 0.00000 -0.00035 -0.00035 1.92978 A25 1.88264 0.00000 0.00000 0.00023 0.00023 1.88286 A26 1.89115 0.00000 0.00000 0.00015 0.00015 1.89131 A27 1.89871 0.00000 0.00000 -0.00028 -0.00028 1.89843 A28 1.88915 -0.00001 0.00000 -0.00014 -0.00014 1.88901 A29 1.95953 -0.00001 0.00000 -0.00007 -0.00007 1.95946 A30 1.95502 0.00006 0.00000 0.00006 0.00006 1.95508 A31 1.87987 0.00000 0.00000 -0.00014 -0.00014 1.87974 A32 1.86068 -0.00003 0.00000 -0.00010 -0.00010 1.86058 A33 1.91517 -0.00001 0.00000 0.00036 0.00036 1.91553 A34 1.89345 0.00001 0.00000 0.00025 0.00025 1.89369 A35 1.90259 0.00001 0.00000 0.00033 0.00033 1.90293 A36 1.90940 -0.00007 0.00000 -0.00058 -0.00058 1.90882 A37 1.95341 -0.00002 0.00000 -0.00031 -0.00031 1.95309 A38 1.91097 0.00001 0.00000 0.00006 0.00006 1.91103 A39 1.89371 0.00005 0.00000 0.00024 0.00024 1.89395 A40 1.98865 -0.00001 0.00000 0.00004 0.00003 1.98868 A41 1.90132 0.00000 0.00000 -0.00001 -0.00001 1.90131 A42 1.93696 0.00001 0.00000 0.00000 0.00000 1.93696 A43 1.89417 0.00001 0.00000 0.00024 0.00024 1.89442 A44 1.87331 -0.00001 0.00000 -0.00025 -0.00025 1.87305 A45 1.86504 0.00000 0.00000 -0.00001 -0.00001 1.86503 A46 1.89350 0.00000 0.00000 -0.00008 -0.00008 1.89342 A47 1.96992 0.00002 0.00000 0.00002 0.00002 1.96995 A48 1.92885 -0.00001 0.00000 0.00005 0.00005 1.92890 A49 1.88177 0.00000 0.00000 -0.00008 -0.00008 1.88169 A50 1.88915 0.00001 0.00000 -0.00004 -0.00004 1.88911 A51 1.89848 -0.00001 0.00000 0.00013 0.00013 1.89861 A52 1.88609 0.00001 0.00000 0.00002 0.00002 1.88611 A53 1.95077 0.00000 0.00000 0.00002 0.00002 1.95079 A54 1.94123 0.00002 0.00000 0.00016 0.00016 1.94139 A55 1.87872 0.00001 0.00000 0.00017 0.00017 1.87889 A56 1.88893 -0.00001 0.00000 -0.00007 -0.00007 1.88887 A57 1.91574 -0.00002 0.00000 -0.00030 -0.00030 1.91544 A58 1.97606 -0.00059 0.00000 -0.00144 -0.00144 1.97462 A59 1.66741 -0.00007 0.00000 -0.00119 -0.00119 1.66622 A60 1.74002 -0.00001 0.00000 0.00191 0.00191 1.74193 A61 1.79908 0.00006 0.00000 -0.00005 -0.00005 1.79903 A62 2.03128 0.00004 0.00000 -0.00021 -0.00020 2.03108 A63 2.08182 0.00000 0.00000 0.00010 0.00009 2.08191 A64 2.03178 -0.00003 0.00000 -0.00024 -0.00024 2.03154 A65 1.96240 -0.00019 0.00000 -0.00107 -0.00107 1.96133 A66 1.93170 0.00002 0.00000 0.00004 0.00004 1.93174 A67 1.88068 0.00000 0.00000 0.00010 0.00010 1.88078 A68 1.95336 0.00000 0.00000 -0.00015 -0.00015 1.95320 A69 1.88271 -0.00001 0.00000 -0.00009 -0.00009 1.88263 A70 1.92572 -0.00002 0.00000 -0.00006 -0.00006 1.92566 A71 1.88718 0.00001 0.00000 0.00016 0.00016 1.88734 A72 3.25837 -0.00012 0.00000 0.00017 0.00017 3.25854 A73 3.60711 -0.00007 0.00000 -0.01293 -0.01293 3.59418 D1 0.68209 -0.00001 0.00000 -0.00058 -0.00058 0.68151 D2 -1.44968 0.00001 0.00000 -0.00062 -0.00062 -1.45030 D3 2.77077 -0.00002 0.00000 -0.00106 -0.00106 2.76971 D4 -2.96468 -0.00001 0.00000 -0.00039 -0.00039 -2.96506 D5 1.18674 0.00001 0.00000 -0.00043 -0.00043 1.18632 D6 -0.87600 -0.00002 0.00000 -0.00087 -0.00087 -0.87687 D7 -0.68682 0.00000 0.00000 0.00102 0.00102 -0.68579 D8 1.44441 -0.00001 0.00000 0.00100 0.00100 1.44541 D9 -2.77054 0.00002 0.00000 0.00114 0.00114 -2.76939 D10 2.96212 -0.00004 0.00000 0.00070 0.00070 2.96282 D11 -1.18984 -0.00005 0.00000 0.00068 0.00068 -1.18916 D12 0.87840 -0.00002 0.00000 0.00082 0.00082 0.87922 D13 1.78297 0.00022 0.00000 0.00272 0.00272 1.78569 D14 -1.81474 0.00025 0.00000 0.00309 0.00309 -1.81165 D15 1.31038 0.00002 0.00000 -0.00088 -0.00088 1.30950 D16 -2.96146 0.00002 0.00000 -0.00091 -0.00091 -2.96237 D17 -0.80990 0.00002 0.00000 -0.00035 -0.00035 -0.81025 D18 -2.87171 -0.00004 0.00000 -0.00133 -0.00133 -2.87304 D19 -0.86037 -0.00003 0.00000 -0.00137 -0.00137 -0.86173 D20 1.29119 -0.00004 0.00000 -0.00080 -0.00080 1.29039 D21 -0.77358 -0.00002 0.00000 -0.00086 -0.00086 -0.77444 D22 1.23777 -0.00002 0.00000 -0.00090 -0.00090 1.23687 D23 -2.89386 -0.00003 0.00000 -0.00033 -0.00033 -2.89419 D24 -3.00537 -0.00005 0.00000 -0.01005 -0.01005 -3.01542 D25 1.19491 -0.00007 0.00000 -0.01051 -0.01051 1.18440 D26 -0.93229 -0.00005 0.00000 -0.00996 -0.00996 -0.94225 D27 1.17866 -0.00003 0.00000 -0.00977 -0.00977 1.16889 D28 -0.90425 -0.00004 0.00000 -0.01023 -0.01023 -0.91448 D29 -3.03145 -0.00003 0.00000 -0.00969 -0.00969 -3.04114 D30 -0.93291 -0.00001 0.00000 -0.00971 -0.00971 -0.94262 D31 -3.01582 -0.00002 0.00000 -0.01017 -0.01017 -3.02598 D32 1.14017 0.00000 0.00000 -0.00962 -0.00962 1.13055 D33 3.12506 -0.00002 0.00000 -0.00326 -0.00326 3.12180 D34 1.05239 -0.00001 0.00000 -0.00296 -0.00296 1.04943 D35 -1.11172 -0.00004 0.00000 -0.00344 -0.00344 -1.11516 D36 -1.07913 -0.00001 0.00000 -0.00355 -0.00355 -1.08268 D37 3.13138 0.00000 0.00000 -0.00325 -0.00325 3.12813 D38 0.96727 -0.00003 0.00000 -0.00372 -0.00372 0.96354 D39 1.05562 -0.00001 0.00000 -0.00314 -0.00314 1.05249 D40 -1.01705 0.00001 0.00000 -0.00284 -0.00284 -1.01988 D41 3.10202 -0.00002 0.00000 -0.00331 -0.00331 3.09872 D42 3.11855 0.00001 0.00000 0.00035 0.00035 3.11890 D43 -1.12443 0.00001 0.00000 0.00047 0.00047 -1.12396 D44 1.02375 -0.00001 0.00000 0.00059 0.00058 1.02433 D45 0.99864 0.00001 0.00000 0.00081 0.00081 0.99946 D46 3.03885 0.00001 0.00000 0.00094 0.00094 3.03978 D47 -1.09616 -0.00001 0.00000 0.00105 0.00105 -1.09511 D48 -1.04814 0.00000 0.00000 0.00078 0.00078 -1.04736 D49 0.99206 0.00000 0.00000 0.00090 0.00090 0.99296 D50 3.14024 -0.00001 0.00000 0.00102 0.00102 3.14125 D51 -1.03215 0.00000 0.00000 0.00012 0.00012 -1.03203 D52 1.08541 0.00001 0.00000 0.00044 0.00044 1.08585 D53 3.13414 0.00001 0.00000 0.00042 0.00042 3.13457 D54 -3.12603 0.00000 0.00000 0.00031 0.00031 -3.12572 D55 -1.00848 0.00000 0.00000 0.00064 0.00064 -1.00784 D56 1.04026 0.00000 0.00000 0.00062 0.00062 1.04088 D57 1.11565 0.00000 0.00000 0.00032 0.00032 1.11597 D58 -3.04998 0.00001 0.00000 0.00065 0.00065 -3.04933 D59 -1.00124 0.00001 0.00000 0.00063 0.00063 -1.00062 D60 0.82224 0.00001 0.00000 -0.00074 -0.00074 0.82150 D61 -1.29927 0.00001 0.00000 -0.00093 -0.00093 -1.30021 D62 2.97414 0.00001 0.00000 -0.00091 -0.00091 2.97323 D63 -1.27769 -0.00001 0.00000 -0.00113 -0.00113 -1.27881 D64 2.88398 -0.00001 0.00000 -0.00132 -0.00132 2.88266 D65 0.87421 -0.00001 0.00000 -0.00129 -0.00129 0.87292 D66 2.90498 -0.00006 0.00000 -0.00126 -0.00126 2.90371 D67 0.78346 -0.00006 0.00000 -0.00145 -0.00145 0.78201 D68 -1.22631 -0.00006 0.00000 -0.00143 -0.00143 -1.22774 D69 3.00091 -0.00002 0.00000 -0.00386 -0.00386 2.99705 D70 -1.19802 -0.00001 0.00000 -0.00400 -0.00400 -1.20202 D71 0.93229 -0.00002 0.00000 -0.00379 -0.00379 0.92850 D72 -1.18769 0.00000 0.00000 -0.00352 -0.00352 -1.19122 D73 0.89657 0.00000 0.00000 -0.00367 -0.00367 0.89290 D74 3.02688 0.00000 0.00000 -0.00345 -0.00345 3.02343 D75 0.92286 0.00003 0.00000 -0.00349 -0.00349 0.91937 D76 3.00712 0.00003 0.00000 -0.00364 -0.00364 3.00349 D77 -1.14575 0.00003 0.00000 -0.00342 -0.00342 -1.14917 D78 3.09864 0.00000 0.00000 -0.00483 -0.00483 3.09381 D79 -1.12042 0.00001 0.00000 -0.00460 -0.00460 -1.12503 D80 1.02762 -0.00001 0.00000 -0.00486 -0.00486 1.02276 D81 1.02577 0.00001 0.00000 -0.00482 -0.00482 1.02095 D82 3.08989 0.00002 0.00000 -0.00460 -0.00460 3.08529 D83 -1.04526 0.00001 0.00000 -0.00485 -0.00485 -1.05011 D84 -1.11079 0.00000 0.00000 -0.00463 -0.00463 -1.11541 D85 0.95333 0.00001 0.00000 -0.00440 -0.00440 0.94893 D86 3.10137 0.00000 0.00000 -0.00465 -0.00465 3.09672 D87 -1.92402 0.00015 0.00000 0.00554 0.00555 -1.91847 D88 0.12000 0.00019 0.00000 0.00590 0.00590 0.12590 D89 2.18916 0.00016 0.00000 0.00726 0.00726 2.19642 D90 -1.56755 0.00011 0.00000 0.00540 0.00540 -1.56215 D91 0.19848 0.00003 0.00000 0.00501 0.00501 0.20349 D92 2.79665 0.00006 0.00000 0.00442 0.00442 2.80106 D93 0.95049 -0.00005 0.00000 -0.00164 -0.00164 0.94885 D94 3.00523 -0.00004 0.00000 -0.00166 -0.00166 3.00357 D95 -1.20538 -0.00004 0.00000 -0.00149 -0.00149 -1.20687 D96 -0.86660 0.00000 0.00000 -0.00021 -0.00021 -0.86681 D97 1.18814 0.00001 0.00000 -0.00023 -0.00023 1.18791 D98 -3.02247 0.00001 0.00000 -0.00005 -0.00005 -3.02252 D99 2.83485 -0.00004 0.00000 0.00049 0.00049 2.83534 D100 -1.39360 -0.00003 0.00000 0.00047 0.00047 -1.39313 D101 0.67898 -0.00003 0.00000 0.00065 0.00065 0.67963 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.023688 0.001800 NO RMS Displacement 0.006344 0.001200 NO Predicted change in Energy=-5.835950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278344 -0.128744 -0.254311 2 6 0 2.404971 -1.141608 -0.187375 3 6 0 3.484797 -0.618413 0.778488 4 1 0 3.125993 -0.739208 1.806065 5 1 0 4.359500 -1.264915 0.670484 6 6 0 3.855885 0.846855 0.556456 7 1 0 4.606752 1.145651 1.292365 8 1 0 4.315722 0.990397 -0.425661 9 6 0 2.965053 -1.363474 -1.610604 10 1 0 3.684647 -2.184381 -1.578089 11 1 0 3.477500 -0.485022 -1.998604 12 1 0 2.163749 -1.635702 -2.299896 13 6 0 1.854241 -2.477532 0.329376 14 1 0 2.673028 -3.198659 0.351678 15 1 0 1.074782 -2.880928 -0.317329 16 1 0 1.480357 -2.398000 1.352766 17 6 0 1.476022 1.373586 -0.263079 18 6 0 2.614020 1.722324 0.713592 19 1 0 2.236943 1.623895 1.737148 20 1 0 2.857827 2.777612 0.565675 21 6 0 1.792946 1.831947 -1.705287 22 1 0 1.787218 2.923741 -1.730761 23 1 0 2.769140 1.495808 -2.051265 24 1 0 1.030834 1.470069 -2.397930 25 6 0 0.181903 2.059648 0.192825 26 1 0 0.362688 3.135730 0.225794 27 1 0 -0.637252 1.883109 -0.505420 28 1 0 -0.107980 1.732062 1.190844 29 8 0 0.215531 -0.545322 -0.872959 30 1 0 -0.613847 -0.846205 -0.173850 31 6 0 -1.400271 -1.092581 0.995399 32 1 0 -1.398776 -2.178607 0.894708 33 8 0 -0.592837 -0.583758 1.922965 34 1 0 0.029562 -1.240345 2.270763 35 6 0 -2.653371 -0.338238 0.723339 36 1 0 -3.084324 -0.639349 -0.231389 37 1 0 -3.374386 -0.590208 1.513050 38 1 0 -2.491731 0.739291 0.742798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516464 0.000000 3 C 2.484932 1.540340 0.000000 4 H 2.834012 2.157684 1.095101 0.000000 5 H 3.411694 2.138062 1.093039 1.757114 0.000000 6 C 2.872779 2.571463 1.527748 2.147059 2.173983 7 H 3.885175 3.502716 2.152852 2.451373 2.501739 8 H 3.241528 2.872837 2.174553 3.063918 2.507964 9 C 2.491802 1.545476 2.555975 3.476958 2.675362 10 H 3.430499 2.158479 2.836485 3.721977 2.521294 11 H 2.829449 2.204988 2.780303 3.829317 2.917222 12 H 2.690592 2.182902 3.500927 4.311442 3.712406 13 C 2.487801 1.534611 2.513312 2.611462 2.804125 14 H 3.425893 2.143336 2.738394 2.892977 2.585573 15 H 2.760421 2.193519 3.482522 3.647360 3.791655 16 H 2.788015 2.192137 2.741260 2.380165 3.168415 17 C 1.515304 2.682327 3.014647 3.386393 4.018416 18 C 2.479379 3.009576 2.498302 2.741306 3.460080 19 H 2.820738 3.373429 2.739364 2.525750 3.740085 20 H 3.407939 4.016522 3.459967 3.738784 4.313703 21 C 2.492881 3.394210 3.877597 4.551642 4.671406 22 H 3.428778 4.392120 4.661004 5.264851 5.470598 23 H 2.844413 3.250026 3.604109 4.472319 4.190317 24 H 2.685622 3.687230 4.524746 5.190778 5.289170 25 C 2.488206 3.915944 4.292332 4.370790 5.360334 26 H 3.424283 4.757862 4.913922 5.014804 5.961370 27 H 2.789285 4.301765 4.989721 5.136294 6.021655 28 H 2.733672 4.058619 4.313098 4.116340 5.404722 29 O 1.298396 2.370492 3.663430 3.960499 4.480235 30 H 2.025243 3.033267 4.213991 4.232956 5.061857 31 C 3.108976 3.985125 4.912817 4.611845 5.771501 32 H 3.562184 4.088370 5.128060 4.834871 5.834625 33 O 2.906697 3.708313 4.235343 3.723913 5.153477 34 H 3.028384 3.419761 3.814753 3.170957 4.616261 35 C 4.056855 5.202079 6.144807 5.893566 7.074029 36 H 4.392507 5.512401 6.646326 6.536760 7.524309 37 H 4.998440 6.049500 6.898461 6.508685 7.808849 38 H 3.995144 5.327354 6.128909 5.905533 7.138728 6 7 8 9 10 6 C 0.000000 7 H 1.092997 0.000000 8 H 1.093895 1.749405 0.000000 9 C 3.221069 4.173501 2.961267 0.000000 10 H 3.711333 4.492092 3.435922 1.092136 0.000000 11 H 2.906097 3.842496 2.313790 1.088496 1.762828 12 H 4.145499 5.158345 3.878162 1.091476 1.770645 13 C 3.887119 4.650927 4.319202 2.497710 2.659840 14 H 4.219866 4.847392 4.566277 2.702542 2.403358 15 H 4.732272 5.592787 5.050008 2.747426 2.980954 16 H 4.099552 4.726040 4.762702 3.472194 3.673477 17 C 2.571543 3.503260 2.870046 3.394780 4.389351 18 C 1.527536 2.153720 2.174719 3.879080 4.654072 19 H 2.149139 2.458158 3.066004 4.545543 5.252580 20 H 2.173483 2.500023 2.510447 4.679346 5.468156 21 C 3.215837 4.168264 2.951279 3.404925 4.441351 22 H 3.718091 4.500074 3.440122 4.447689 5.451280 23 H 2.898683 3.831356 2.299988 2.899665 3.821759 24 H 4.134937 5.148856 3.861401 3.519950 4.590192 25 C 3.886031 4.650125 4.314427 4.766134 5.780755 26 H 4.189358 4.807293 4.544593 5.512485 6.526330 27 H 4.731774 5.592445 5.033413 4.973764 6.031078 28 H 4.110750 4.752145 4.767839 5.184012 6.114698 29 O 4.151332 5.179849 4.401144 2.961986 3.901088 30 H 4.835112 5.776844 5.266609 3.891061 4.715893 31 C 5.619721 6.417335 6.247462 5.091236 5.802694 32 H 6.072833 6.875695 6.666442 5.097454 5.652959 33 O 4.868792 5.515817 5.664624 5.074707 5.754671 34 H 4.683589 5.253656 5.533361 4.867985 5.391151 35 C 6.618362 7.432032 7.187053 6.169691 6.991086 36 H 7.141149 8.041188 7.579874 6.246723 7.072460 37 H 7.433508 8.170707 8.086697 7.109405 7.869337 38 H 6.351262 7.131312 6.911568 6.303698 7.216787 11 12 13 14 15 11 H 0.000000 12 H 1.772226 0.000000 13 C 3.467645 2.778047 0.000000 14 H 3.678970 3.119782 1.091299 0.000000 15 H 3.786833 2.582055 1.090189 1.761509 0.000000 16 H 4.345083 3.793423 1.092447 1.750913 1.785197 17 C 3.236106 3.698298 3.914736 4.766148 4.273736 18 C 3.601941 4.534335 4.285286 4.934626 4.962054 19 H 4.465686 5.189225 4.353158 5.036538 5.085757 20 H 4.195748 5.307597 5.355330 5.982956 5.998168 21 C 2.879601 3.537746 4.766049 5.505692 4.965217 22 H 3.814244 4.610229 5.781212 6.527250 6.016605 23 H 2.104338 3.199168 4.721433 5.274599 5.003319 24 H 3.157217 3.307404 4.868239 5.661640 4.823070 25 C 4.705174 4.878215 4.837495 5.820715 5.046461 26 H 5.268761 5.691177 5.808973 6.743738 6.082946 27 H 4.976829 4.842291 5.091130 6.125107 5.065815 28 H 5.286180 5.356104 4.723676 5.722780 4.995316 29 O 3.451254 2.649647 2.804357 3.818275 2.549920 30 H 4.494364 3.585863 3.000987 4.075999 2.648046 31 C 5.755504 4.884279 3.599100 4.630519 3.323752 32 H 5.917563 4.815789 3.315279 4.232609 2.842671 33 O 5.652972 5.151495 3.480531 4.469063 3.616194 34 H 5.539520 5.059840 2.937528 3.808648 3.237626 35 C 6.709553 5.833353 5.005032 6.057282 4.631132 36 H 6.797382 5.728325 5.299321 6.327491 4.725487 37 H 7.700072 6.804597 5.683451 6.687602 5.328487 38 H 6.681762 6.047485 5.422761 6.506548 5.191326 16 17 18 19 20 16 H 0.000000 17 C 4.103149 0.000000 18 C 4.320973 1.539657 0.000000 19 H 4.110451 2.154661 1.095236 0.000000 20 H 5.413307 2.137173 1.093140 1.757529 0.000000 21 C 5.228944 1.546124 2.556786 3.477180 2.680583 22 H 6.158184 2.157293 2.846377 3.730717 2.537947 23 H 5.330116 2.210136 2.778454 3.827756 2.915350 24 H 5.406639 2.182909 3.500240 4.310132 3.718942 25 C 4.785610 1.534038 2.510015 2.607298 2.795543 26 H 5.756859 2.140949 2.702621 2.843004 2.543519 27 H 5.124940 2.187297 3.476005 3.654764 3.763370 28 H 4.427917 2.179784 2.763539 2.410148 3.206247 29 O 3.160072 2.375499 3.662255 3.950224 4.482553 30 H 3.020648 3.050079 4.219481 4.228512 5.072620 31 C 3.182742 3.992343 4.910971 4.599865 5.770135 32 H 2.923587 4.714129 5.599339 5.327962 6.541486 33 O 2.813314 3.590287 4.130924 3.593872 5.004811 34 H 2.070674 3.917299 4.228666 3.655290 5.200999 35 C 4.661170 4.577690 5.656096 5.365906 6.332984 36 H 5.141859 4.984944 6.240322 6.108461 6.900731 37 H 5.182888 5.526081 6.468998 6.036513 7.147042 38 H 5.098249 4.142123 5.199606 4.912394 5.727469 21 22 23 24 25 21 C 0.000000 22 H 1.092106 0.000000 23 H 1.088873 1.762352 0.000000 24 H 1.091570 1.769292 1.772723 0.000000 25 C 2.500027 2.650260 3.470973 2.789319 0.000000 26 H 2.733964 2.429471 3.696668 3.178801 1.091661 27 H 2.710749 2.909025 3.760737 2.556308 1.090746 28 H 3.465699 3.680713 4.341072 3.774233 1.089672 29 O 2.971937 3.903898 3.474987 2.655570 2.814763 30 H 3.912857 4.733031 4.522645 3.607858 3.035070 31 C 5.103254 5.807140 5.776323 4.898176 3.617173 32 H 5.747313 6.563353 6.289007 5.482455 4.577553 33 O 4.969085 5.596153 5.605532 5.052193 3.252876 34 H 5.325174 6.036651 5.802736 5.490500 3.902689 35 C 5.511594 6.031745 6.361272 5.156129 3.751011 36 H 5.662812 6.218975 6.491062 5.106669 4.258260 37 H 6.551782 7.036497 7.402615 6.240711 4.627301 38 H 5.054253 5.403676 6.004654 4.775633 3.032183 26 27 28 29 30 26 H 0.000000 27 H 1.761707 0.000000 28 H 1.767239 1.783326 0.000000 29 O 3.844354 2.599923 3.090375 0.000000 30 H 4.119362 2.749480 2.960701 1.125679 0.000000 31 C 4.645313 3.418975 3.112366 2.530034 1.430492 32 H 5.638473 4.363235 4.128824 2.897975 1.879688 33 O 4.198573 3.461858 2.476714 2.910692 2.113280 34 H 4.841787 4.231760 3.165493 3.225001 2.558408 35 C 4.627377 3.241754 3.314169 3.289628 2.285309 36 H 5.132458 3.525060 4.062630 3.362960 2.479790 37 H 5.431884 4.205166 4.020716 4.310749 3.245264 38 H 3.762701 2.511068 2.620803 3.404434 2.623069 31 32 33 34 35 31 C 0.000000 32 H 1.090685 0.000000 33 O 1.330875 2.061648 0.000000 34 H 1.921668 2.194086 0.969252 0.000000 35 C 1.487720 2.233905 2.396911 3.225902 0.000000 36 H 2.132244 2.545287 3.294213 4.039585 1.089906 37 H 2.101778 2.609289 2.811598 3.547346 1.098633 38 H 2.147289 3.119576 2.597894 3.551134 1.089759 36 37 38 36 H 0.000000 37 H 1.769073 0.000000 38 H 1.789093 1.771986 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8863752 0.5447760 0.4516608 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.4210175053 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735182328 A.U. after 9 cycles Convg = 0.9092D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000158943 -0.000012406 -0.000188383 2 6 -0.000022039 -0.000018784 0.000074958 3 6 -0.000002148 -0.000008457 0.000009260 4 1 -0.000029181 -0.000005355 -0.000009046 5 1 0.000004587 0.000006034 0.000009416 6 6 -0.000006564 -0.000010682 0.000035117 7 1 0.000007427 -0.000004420 0.000001341 8 1 -0.000013873 0.000002378 0.000000264 9 6 0.000030567 0.000002914 0.000001613 10 1 0.000011681 0.000011836 0.000002689 11 1 -0.000012169 0.000009282 -0.000009433 12 1 0.000007742 -0.000007678 -0.000001028 13 6 -0.000021241 0.000008083 0.000031386 14 1 0.000004380 -0.000002799 -0.000027475 15 1 -0.000004271 0.000005275 -0.000005689 16 1 -0.000085140 0.000070441 -0.000011075 17 6 -0.000013047 -0.000004487 0.000063493 18 6 -0.000018331 -0.000007168 0.000031143 19 1 -0.000008661 0.000020648 0.000004211 20 1 0.000014249 -0.000005988 -0.000008444 21 6 -0.000000687 0.000047431 0.000022562 22 1 0.000019245 0.000004430 0.000007704 23 1 0.000000870 -0.000007256 -0.000002361 24 1 0.000002186 0.000012766 0.000003878 25 6 -0.000004967 0.000006391 0.000025982 26 1 -0.000008257 0.000003995 -0.000029779 27 1 -0.000011522 -0.000022306 0.000015322 28 1 0.000026386 0.000024298 -0.000023266 29 8 -0.000204261 -0.000026539 0.000048635 30 1 0.000080658 0.000097670 0.000114534 31 6 -0.000024459 -0.000084945 0.000002878 32 1 0.000030214 -0.000019119 0.000011177 33 8 0.000053333 -0.000060002 -0.000112426 34 1 0.000062920 -0.000033730 -0.000021190 35 6 -0.000024116 -0.000021450 -0.000037158 36 1 0.000013316 0.000045182 -0.000019567 37 1 -0.000010412 -0.000022897 -0.000028138 38 1 -0.000003358 0.000007414 0.000016894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204261 RMS 0.000043482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646570 RMS 0.000075921 Search for a saddle point. Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.03626 -0.00222 0.00162 0.00242 0.00336 Eigenvalues --- 0.00376 0.00474 0.00571 0.00845 0.00983 Eigenvalues --- 0.01112 0.01340 0.01709 0.02257 0.02402 Eigenvalues --- 0.03479 0.03612 0.03830 0.03835 0.03935 Eigenvalues --- 0.04041 0.04239 0.04292 0.04354 0.04371 Eigenvalues --- 0.04404 0.04474 0.04573 0.04587 0.04654 Eigenvalues --- 0.04678 0.04751 0.04768 0.04827 0.05570 Eigenvalues --- 0.05813 0.05954 0.06459 0.06760 0.07079 Eigenvalues --- 0.07387 0.07947 0.08221 0.08658 0.10183 Eigenvalues --- 0.10482 0.10929 0.11716 0.11828 0.11902 Eigenvalues --- 0.12180 0.12306 0.12550 0.12700 0.13874 Eigenvalues --- 0.14233 0.14422 0.14529 0.14637 0.14951 Eigenvalues --- 0.15184 0.15392 0.15447 0.15668 0.17269 Eigenvalues --- 0.17472 0.18140 0.18237 0.18873 0.20969 Eigenvalues --- 0.22513 0.23665 0.24830 0.25999 0.26202 Eigenvalues --- 0.26289 0.26523 0.26926 0.27657 0.29648 Eigenvalues --- 0.30237 0.31539 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33767 Eigenvalues --- 0.33851 0.33906 0.33920 0.33996 0.34025 Eigenvalues --- 0.34135 0.34212 0.34508 0.34670 0.34820 Eigenvalues --- 0.34966 0.38053 0.38288 0.38526 0.38967 Eigenvalues --- 0.43905 0.51920 0.542211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58879 -0.55166 0.16919 -0.13737 0.13258 D96 D100 D12 D97 D6 1 0.12860 -0.12043 0.11755 0.11583 -0.11493 RFO step: Lambda0=6.598761620D-09 Lambda=-2.22248583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03679354 RMS(Int)= 0.00076835 Iteration 2 RMS(Cart)= 0.00137842 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86570 -0.00014 0.00000 0.00071 0.00070 2.86640 R2 2.86351 0.00004 0.00000 0.00252 0.00251 2.86602 R3 2.45361 0.00002 0.00000 -0.00023 -0.00023 2.45338 R4 2.91082 0.00000 0.00000 -0.00035 -0.00034 2.91048 R5 2.92053 0.00001 0.00000 -0.00129 -0.00129 2.91923 R6 2.89999 -0.00003 0.00000 -0.00041 -0.00041 2.89958 R7 2.06944 0.00000 0.00000 -0.00005 -0.00005 2.06939 R8 2.06554 0.00000 0.00000 -0.00025 -0.00025 2.06529 R9 2.88703 0.00000 0.00000 -0.00046 -0.00045 2.88658 R10 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06543 R11 2.06716 0.00000 0.00000 0.00006 0.00006 2.06723 R12 2.88663 0.00002 0.00000 -0.00022 -0.00021 2.88642 R13 2.06384 0.00000 0.00000 -0.00009 -0.00009 2.06375 R14 2.05696 0.00000 0.00000 -0.00044 -0.00044 2.05652 R15 2.06259 0.00000 0.00000 0.00015 0.00015 2.06274 R16 2.06226 0.00000 0.00000 0.00008 0.00008 2.06233 R17 2.06016 0.00000 0.00000 -0.00023 -0.00023 2.05993 R18 2.06443 0.00003 0.00000 0.00051 0.00051 2.06494 R19 2.90953 -0.00001 0.00000 -0.00031 -0.00031 2.90922 R20 2.92175 0.00001 0.00000 -0.00013 -0.00013 2.92163 R21 2.89891 -0.00001 0.00000 0.00057 0.00057 2.89948 R22 2.06970 0.00000 0.00000 -0.00007 -0.00007 2.06962 R23 2.06573 0.00000 0.00000 0.00005 0.00005 2.06578 R24 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 R25 2.05767 0.00001 0.00000 0.00049 0.00049 2.05816 R26 2.06277 0.00000 0.00000 -0.00029 -0.00029 2.06248 R27 2.06294 0.00000 0.00000 -0.00002 -0.00002 2.06292 R28 2.06121 0.00000 0.00000 0.00044 0.00044 2.06165 R29 2.05918 -0.00004 0.00000 -0.00064 -0.00064 2.05855 R30 2.12723 -0.00013 0.00000 0.00186 0.00186 2.12909 R31 2.70324 -0.00013 0.00000 -0.01083 -0.01083 2.69241 R32 2.06110 0.00001 0.00000 -0.00008 -0.00008 2.06102 R33 2.51499 -0.00004 0.00000 0.00020 0.00020 2.51518 R34 2.81138 0.00002 0.00000 0.00048 0.00048 2.81187 R35 1.83162 0.00006 0.00000 0.00007 0.00007 1.83170 R36 2.05962 -0.00001 0.00000 -0.00010 -0.00010 2.05952 R37 2.07611 0.00000 0.00000 -0.00004 -0.00004 2.07607 R38 2.05935 0.00001 0.00000 0.00013 0.00013 2.05948 A1 2.17187 0.00003 0.00000 0.00354 0.00347 2.17534 A2 1.99860 -0.00001 0.00000 -0.00051 -0.00048 1.99812 A3 2.00658 0.00002 0.00000 -0.00335 -0.00332 2.00326 A4 1.89825 0.00000 0.00000 0.00008 0.00006 1.89830 A5 1.90125 0.00006 0.00000 -0.00110 -0.00109 1.90016 A6 1.90676 -0.00011 0.00000 -0.00062 -0.00061 1.90615 A7 1.95212 -0.00003 0.00000 0.00051 0.00051 1.95264 A8 1.91359 0.00003 0.00000 0.00197 0.00198 1.91557 A9 1.89144 0.00004 0.00000 -0.00089 -0.00090 1.89055 A10 1.89782 0.00000 0.00000 0.00071 0.00072 1.89854 A11 1.87354 -0.00001 0.00000 0.00074 0.00075 1.87429 A12 1.98769 0.00001 0.00000 -0.00110 -0.00113 1.98656 A13 1.86468 0.00001 0.00000 -0.00024 -0.00024 1.86444 A14 1.89837 -0.00002 0.00000 -0.00106 -0.00106 1.89732 A15 1.93750 0.00002 0.00000 0.00101 0.00102 1.93853 A16 1.90838 0.00002 0.00000 0.00042 0.00043 1.90881 A17 1.93740 0.00000 0.00000 0.00004 0.00004 1.93744 A18 1.91480 -0.00003 0.00000 -0.00131 -0.00132 1.91348 A19 1.85442 0.00000 0.00000 0.00040 0.00040 1.85482 A20 1.90982 0.00000 0.00000 -0.00036 -0.00036 1.90946 A21 1.93789 0.00002 0.00000 0.00086 0.00086 1.93875 A22 1.89575 -0.00001 0.00000 0.00035 0.00035 1.89611 A23 1.96386 0.00001 0.00000 0.00014 0.00014 1.96400 A24 1.92978 0.00000 0.00000 -0.00117 -0.00117 1.92861 A25 1.88286 0.00000 0.00000 0.00136 0.00136 1.88422 A26 1.89131 0.00000 0.00000 0.00073 0.00073 1.89203 A27 1.89843 0.00000 0.00000 -0.00131 -0.00132 1.89711 A28 1.88901 0.00001 0.00000 0.00158 0.00158 1.89059 A29 1.95946 0.00000 0.00000 -0.00096 -0.00096 1.95850 A30 1.95508 -0.00007 0.00000 0.00122 0.00122 1.95629 A31 1.87974 0.00000 0.00000 -0.00166 -0.00166 1.87808 A32 1.86058 0.00006 0.00000 -0.00119 -0.00119 1.85939 A33 1.91553 0.00000 0.00000 0.00088 0.00088 1.91642 A34 1.89369 -0.00001 0.00000 0.00314 0.00311 1.89680 A35 1.90293 -0.00002 0.00000 -0.00086 -0.00085 1.90208 A36 1.90882 0.00004 0.00000 -0.00105 -0.00104 1.90778 A37 1.95309 0.00001 0.00000 -0.00108 -0.00107 1.95202 A38 1.91103 0.00000 0.00000 -0.00067 -0.00066 1.91037 A39 1.89395 -0.00002 0.00000 0.00049 0.00048 1.89443 A40 1.98868 0.00001 0.00000 0.00100 0.00096 1.98964 A41 1.90131 0.00000 0.00000 -0.00030 -0.00028 1.90103 A42 1.93696 0.00000 0.00000 -0.00018 -0.00017 1.93679 A43 1.89442 -0.00001 0.00000 0.00084 0.00085 1.89526 A44 1.87305 0.00000 0.00000 -0.00133 -0.00131 1.87174 A45 1.86503 0.00000 0.00000 -0.00007 -0.00008 1.86495 A46 1.89342 0.00001 0.00000 -0.00002 -0.00002 1.89340 A47 1.96995 0.00000 0.00000 -0.00129 -0.00129 1.96866 A48 1.92890 0.00000 0.00000 0.00131 0.00131 1.93021 A49 1.88169 0.00000 0.00000 -0.00075 -0.00075 1.88093 A50 1.88911 0.00000 0.00000 -0.00035 -0.00035 1.88876 A51 1.89861 0.00000 0.00000 0.00105 0.00105 1.89966 A52 1.88611 0.00000 0.00000 -0.00049 -0.00049 1.88562 A53 1.95079 0.00000 0.00000 0.00055 0.00055 1.95134 A54 1.94139 -0.00001 0.00000 -0.00060 -0.00060 1.94078 A55 1.87889 0.00000 0.00000 0.00050 0.00050 1.87939 A56 1.88887 0.00001 0.00000 -0.00025 -0.00025 1.88862 A57 1.91544 0.00000 0.00000 0.00029 0.00029 1.91573 A58 1.97462 -0.00030 0.00000 -0.00186 -0.00186 1.97276 A59 1.66622 -0.00002 0.00000 0.00679 0.00678 1.67300 A60 1.74193 -0.00015 0.00000 -0.00810 -0.00811 1.73381 A61 1.79903 0.00008 0.00000 0.00026 0.00025 1.79928 A62 2.03108 -0.00008 0.00000 -0.00146 -0.00150 2.02958 A63 2.08191 0.00005 0.00000 0.00120 0.00123 2.08314 A64 2.03154 0.00007 0.00000 0.00072 0.00074 2.03228 A65 1.96133 -0.00001 0.00000 0.00053 0.00053 1.96187 A66 1.93174 0.00003 0.00000 -0.00065 -0.00065 1.93109 A67 1.88078 0.00000 0.00000 0.00090 0.00090 1.88168 A68 1.95320 -0.00001 0.00000 -0.00028 -0.00028 1.95292 A69 1.88263 -0.00001 0.00000 -0.00011 -0.00011 1.88252 A70 1.92566 -0.00002 0.00000 -0.00025 -0.00025 1.92541 A71 1.88734 0.00000 0.00000 0.00045 0.00045 1.88779 A72 3.25854 0.00065 0.00000 0.03763 0.03764 3.29618 A73 3.59418 -0.00004 0.00000 0.02098 0.02099 3.61517 D1 0.68151 -0.00002 0.00000 -0.01379 -0.01380 0.66771 D2 -1.45030 -0.00002 0.00000 -0.01378 -0.01379 -1.46409 D3 2.76971 -0.00005 0.00000 -0.01172 -0.01172 2.75798 D4 -2.96506 0.00008 0.00000 -0.01558 -0.01558 -2.98065 D5 1.18632 0.00007 0.00000 -0.01557 -0.01557 1.17074 D6 -0.87687 0.00005 0.00000 -0.01351 -0.01351 -0.89037 D7 -0.68579 0.00004 0.00000 0.02001 0.02002 -0.66577 D8 1.44541 0.00003 0.00000 0.02010 0.02011 1.46552 D9 -2.76939 0.00003 0.00000 0.01958 0.01959 -2.74981 D10 2.96282 -0.00005 0.00000 0.02107 0.02108 2.98390 D11 -1.18916 -0.00006 0.00000 0.02117 0.02117 -1.16799 D12 0.87922 -0.00006 0.00000 0.02064 0.02064 0.89986 D13 1.78569 -0.00048 0.00000 0.00453 0.00454 1.79023 D14 -1.81165 -0.00039 0.00000 0.00490 0.00489 -1.80676 D15 1.30950 -0.00005 0.00000 -0.00316 -0.00316 1.30634 D16 -2.96237 -0.00005 0.00000 -0.00269 -0.00269 -2.96506 D17 -0.81025 -0.00003 0.00000 -0.00158 -0.00158 -0.81183 D18 -2.87304 0.00002 0.00000 -0.00416 -0.00416 -2.87721 D19 -0.86173 0.00002 0.00000 -0.00369 -0.00369 -0.86542 D20 1.29039 0.00003 0.00000 -0.00258 -0.00258 1.28781 D21 -0.77444 0.00007 0.00000 -0.00362 -0.00362 -0.77806 D22 1.23687 0.00007 0.00000 -0.00315 -0.00315 1.23372 D23 -2.89419 0.00008 0.00000 -0.00204 -0.00204 -2.89623 D24 -3.01542 0.00002 0.00000 -0.07361 -0.07362 -3.08903 D25 1.18440 0.00002 0.00000 -0.07563 -0.07564 1.10877 D26 -0.94225 0.00002 0.00000 -0.07319 -0.07320 -1.01545 D27 1.16889 0.00000 0.00000 -0.07330 -0.07329 1.09560 D28 -0.91448 0.00000 0.00000 -0.07531 -0.07530 -0.98979 D29 -3.04114 0.00000 0.00000 -0.07288 -0.07287 -3.11401 D30 -0.94262 -0.00005 0.00000 -0.07548 -0.07548 -1.01810 D31 -3.02598 -0.00005 0.00000 -0.07750 -0.07750 -3.10349 D32 1.13055 -0.00005 0.00000 -0.07507 -0.07507 1.05548 D33 3.12180 0.00003 0.00000 -0.03369 -0.03369 3.08811 D34 1.04943 0.00002 0.00000 -0.03209 -0.03208 1.01734 D35 -1.11516 0.00007 0.00000 -0.03346 -0.03345 -1.14861 D36 -1.08268 -0.00002 0.00000 -0.03279 -0.03280 -1.11548 D37 3.12813 -0.00003 0.00000 -0.03119 -0.03120 3.09693 D38 0.96354 0.00003 0.00000 -0.03256 -0.03257 0.93097 D39 1.05249 -0.00001 0.00000 -0.03151 -0.03151 1.02098 D40 -1.01988 -0.00001 0.00000 -0.02990 -0.02990 -1.04979 D41 3.09872 0.00004 0.00000 -0.03128 -0.03128 3.06744 D42 3.11890 0.00001 0.00000 0.00778 0.00778 3.12668 D43 -1.12396 0.00001 0.00000 0.00855 0.00855 -1.11541 D44 1.02433 0.00002 0.00000 0.00876 0.00876 1.03309 D45 0.99946 0.00002 0.00000 0.00837 0.00837 1.00783 D46 3.03978 0.00002 0.00000 0.00914 0.00915 3.04893 D47 -1.09511 0.00003 0.00000 0.00936 0.00936 -1.08576 D48 -1.04736 0.00001 0.00000 0.00872 0.00872 -1.03865 D49 0.99296 0.00002 0.00000 0.00949 0.00949 1.00245 D50 3.14125 0.00002 0.00000 0.00970 0.00970 -3.13223 D51 -1.03203 0.00001 0.00000 -0.00121 -0.00120 -1.03323 D52 1.08585 0.00000 0.00000 0.00033 0.00033 1.08618 D53 3.13457 0.00000 0.00000 -0.00005 -0.00004 3.13453 D54 -3.12572 0.00001 0.00000 -0.00070 -0.00069 -3.12641 D55 -1.00784 0.00000 0.00000 0.00084 0.00084 -1.00700 D56 1.04088 0.00000 0.00000 0.00046 0.00047 1.04134 D57 1.11597 0.00000 0.00000 -0.00148 -0.00148 1.11450 D58 -3.04933 0.00000 0.00000 0.00006 0.00005 -3.04928 D59 -1.00062 0.00000 0.00000 -0.00032 -0.00031 -1.00093 D60 0.82150 -0.00004 0.00000 -0.01180 -0.01180 0.80970 D61 -1.30021 -0.00004 0.00000 -0.01270 -0.01269 -1.31290 D62 2.97323 -0.00004 0.00000 -0.01235 -0.01235 2.96088 D63 -1.27881 -0.00002 0.00000 -0.01213 -0.01213 -1.29094 D64 2.88266 -0.00002 0.00000 -0.01303 -0.01302 2.86964 D65 0.87292 -0.00001 0.00000 -0.01268 -0.01268 0.86024 D66 2.90371 0.00000 0.00000 -0.01160 -0.01160 2.89211 D67 0.78201 0.00000 0.00000 -0.01250 -0.01249 0.76951 D68 -1.22774 0.00000 0.00000 -0.01215 -0.01215 -1.23989 D69 2.99705 0.00002 0.00000 -0.03965 -0.03964 2.95741 D70 -1.20202 0.00002 0.00000 -0.04140 -0.04139 -1.24341 D71 0.92850 0.00002 0.00000 -0.03999 -0.03998 0.88853 D72 -1.19122 0.00001 0.00000 -0.03699 -0.03700 -1.22822 D73 0.89290 0.00001 0.00000 -0.03874 -0.03875 0.85415 D74 3.02343 0.00000 0.00000 -0.03732 -0.03734 2.98609 D75 0.91937 0.00000 0.00000 -0.03817 -0.03817 0.88120 D76 3.00349 0.00000 0.00000 -0.03993 -0.03992 2.96356 D77 -1.14917 -0.00001 0.00000 -0.03851 -0.03851 -1.18768 D78 3.09381 0.00003 0.00000 -0.02471 -0.02473 3.06908 D79 -1.12503 0.00003 0.00000 -0.02409 -0.02410 -1.14913 D80 1.02276 0.00003 0.00000 -0.02376 -0.02377 0.99899 D81 1.02095 0.00002 0.00000 -0.02750 -0.02749 0.99345 D82 3.08529 0.00001 0.00000 -0.02688 -0.02687 3.05843 D83 -1.05011 0.00001 0.00000 -0.02655 -0.02653 -1.07664 D84 -1.11541 0.00002 0.00000 -0.02607 -0.02607 -1.14148 D85 0.94893 0.00002 0.00000 -0.02545 -0.02545 0.92349 D86 3.09672 0.00002 0.00000 -0.02511 -0.02511 3.07161 D87 -1.91847 -0.00007 0.00000 -0.02527 -0.02534 -1.94381 D88 0.12590 -0.00022 0.00000 -0.03031 -0.03025 0.09565 D89 2.19642 -0.00014 0.00000 -0.03169 -0.03168 2.16474 D90 -1.56215 0.00008 0.00000 0.00439 0.00440 -1.55775 D91 0.20349 -0.00004 0.00000 0.00742 0.00741 0.21090 D92 2.80106 0.00004 0.00000 0.00862 0.00862 2.80969 D93 0.94885 0.00002 0.00000 0.00484 0.00485 0.95370 D94 3.00357 0.00003 0.00000 0.00489 0.00489 3.00846 D95 -1.20687 0.00003 0.00000 0.00585 0.00585 -1.20102 D96 -0.86681 -0.00003 0.00000 -0.00397 -0.00398 -0.87079 D97 1.18791 -0.00002 0.00000 -0.00393 -0.00394 1.18397 D98 -3.02252 -0.00002 0.00000 -0.00297 -0.00298 -3.02550 D99 2.83534 -0.00007 0.00000 -0.00434 -0.00434 2.83101 D100 -1.39313 -0.00006 0.00000 -0.00430 -0.00429 -1.39742 D101 0.67963 -0.00007 0.00000 -0.00334 -0.00334 0.67629 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.169919 0.001800 NO RMS Displacement 0.036887 0.001200 NO Predicted change in Energy=-1.310956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.274451 -0.121164 -0.260570 2 6 0 2.394465 -1.140474 -0.174772 3 6 0 3.470636 -0.613793 0.792991 4 1 0 3.103218 -0.718031 1.819307 5 1 0 4.341242 -1.267987 0.700698 6 6 0 3.852925 0.845887 0.555327 7 1 0 4.606223 1.147133 1.287714 8 1 0 4.312963 0.975567 -0.428659 9 6 0 2.961825 -1.379838 -1.591525 10 1 0 3.730757 -2.153166 -1.533516 11 1 0 3.415951 -0.486244 -2.015288 12 1 0 2.175375 -1.725620 -2.264891 13 6 0 1.830365 -2.467632 0.349445 14 1 0 2.635143 -3.204748 0.353501 15 1 0 1.031863 -2.854759 -0.283626 16 1 0 1.478437 -2.385756 1.380694 17 6 0 1.475557 1.382060 -0.267118 18 6 0 2.617132 1.731007 0.705032 19 1 0 2.241162 1.645542 1.730118 20 1 0 2.867878 2.783088 0.546092 21 6 0 1.788125 1.841305 -1.709924 22 1 0 1.744808 2.932036 -1.743145 23 1 0 2.779286 1.537685 -2.044024 24 1 0 1.045626 1.448945 -2.407016 25 6 0 0.183418 2.068777 0.194393 26 1 0 0.373561 3.142117 0.253474 27 1 0 -0.632248 1.915244 -0.513665 28 1 0 -0.116147 1.721239 1.182387 29 8 0 0.220768 -0.531948 -0.898161 30 1 0 -0.623561 -0.824431 -0.211914 31 6 0 -1.384115 -1.110643 0.958377 32 1 0 -1.395249 -2.192668 0.821991 33 8 0 -0.546716 -0.641347 1.880347 34 1 0 0.082634 -1.313079 2.184025 35 6 0 -2.636156 -0.335563 0.744561 36 1 0 -3.092217 -0.597941 -0.209873 37 1 0 -3.341123 -0.609350 1.541433 38 1 0 -2.463083 0.739078 0.798548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516834 0.000000 3 C 2.485136 1.540162 0.000000 4 H 2.833113 2.158041 1.095074 0.000000 5 H 3.412397 2.138375 1.092906 1.756827 0.000000 6 C 2.872178 2.570170 1.527513 2.146054 2.174408 7 H 3.886704 3.501982 2.152944 2.453661 2.499521 8 H 3.234754 2.867529 2.174399 3.063513 2.511928 9 C 2.490569 1.544792 2.555705 3.477320 2.677609 10 H 3.432618 2.158103 2.801779 3.700654 2.479505 11 H 2.792551 2.204302 2.811706 3.854303 2.973864 12 H 2.720890 2.181512 3.502071 4.307761 3.700693 13 C 2.487382 1.534393 2.514744 2.615674 2.804823 14 H 3.425938 2.144348 2.757580 2.924285 2.604298 15 H 2.744434 2.192558 3.482620 3.643960 3.799833 16 H 2.804235 2.193014 2.730221 2.369304 3.147612 17 C 1.516632 2.686279 3.014564 3.378288 4.021389 18 C 2.483087 3.011484 2.496856 2.734168 3.459268 19 H 2.831718 3.378460 2.737592 2.517454 3.736134 20 H 3.409457 4.017225 3.458768 3.732867 4.313457 21 C 2.493146 3.408130 3.888822 4.553586 4.690118 22 H 3.426558 4.412163 4.688643 5.278194 5.509450 23 H 2.863044 3.288575 3.627048 4.485367 4.224335 24 H 2.669238 3.675238 4.513935 5.176029 5.282111 25 C 2.488611 3.914626 4.284892 4.351078 5.355169 26 H 3.424157 4.754791 4.897940 4.980322 5.949078 27 H 2.801164 4.314308 4.993700 5.131336 6.028536 28 H 2.722194 4.041590 4.297559 4.089012 5.388489 29 O 1.298273 2.370349 3.664469 3.965827 4.480671 30 H 2.024698 3.034756 4.220977 4.245711 5.067433 31 C 3.087535 3.944944 4.882911 4.586012 5.733313 32 H 3.548290 4.057410 5.115713 4.837912 5.811805 33 O 2.858454 3.622594 4.161997 3.651249 5.067187 34 H 2.969366 3.307307 3.728610 3.100166 4.509771 35 C 4.043402 5.176891 6.113318 5.851647 7.039561 36 H 4.392912 5.513552 6.639053 6.520384 7.518938 37 H 4.978861 6.010360 6.852754 6.451244 7.756247 38 H 3.978807 5.298664 6.085993 5.843700 7.094838 6 7 8 9 10 6 C 0.000000 7 H 1.092977 0.000000 8 H 1.093929 1.749678 0.000000 9 C 3.218211 4.168890 2.953941 0.000000 10 H 3.656844 4.429193 3.368775 1.092089 0.000000 11 H 2.928068 3.872272 2.336432 1.088263 1.763473 12 H 4.168987 5.175203 3.903517 1.091554 1.771135 13 C 3.887485 4.653199 4.315595 2.496169 2.693682 14 H 4.234545 4.867934 4.571858 2.687032 2.422195 15 H 4.728320 5.591091 5.045597 2.758757 3.055894 16 H 4.094257 4.719428 4.754660 3.470792 3.690483 17 C 2.572115 3.503393 2.870924 3.404575 4.380356 18 C 1.527427 2.153348 2.175267 3.882054 4.619314 19 H 2.148805 2.457162 3.066194 4.550340 5.224977 20 H 2.173281 2.499639 2.511084 4.680618 5.425489 21 C 3.222673 4.172456 2.960735 3.430358 4.445306 22 H 3.752219 4.534278 3.485838 4.482899 5.463261 23 H 2.896189 3.819778 2.297291 2.958043 3.845556 24 H 4.125540 5.140036 3.848828 3.512672 4.576914 25 C 3.884715 4.648224 4.316995 4.775143 5.778762 26 H 4.179685 4.792186 4.547322 5.527315 6.519519 27 H 4.733186 5.592543 5.034415 4.993667 6.052097 28 H 4.112539 4.758305 4.771636 5.175440 6.098017 29 O 4.147725 5.179727 4.386239 2.951790 3.918169 30 H 4.839168 5.786760 5.258920 3.881597 4.740491 31 C 5.605091 6.410161 6.223572 5.045955 5.784315 32 H 6.070193 6.883954 6.647219 5.046765 5.641446 33 O 4.829532 5.486588 5.618042 4.990903 5.677748 34 H 4.639923 5.226746 5.473546 4.748576 5.275856 35 C 6.598470 7.412520 7.168387 6.155095 7.002207 36 H 7.134785 8.034552 7.573671 6.258734 7.122060 37 H 7.405703 8.143090 8.060909 7.080694 7.864488 38 H 6.321592 7.097949 6.890339 6.295386 7.222691 11 12 13 14 15 11 H 0.000000 12 H 1.771266 0.000000 13 C 3.468709 2.739410 0.000000 14 H 3.689321 3.042234 1.091340 0.000000 15 H 3.780528 2.551075 1.090070 1.760378 0.000000 16 H 4.346815 3.769853 1.092717 1.750383 1.785876 17 C 3.211197 3.760122 3.914865 4.771647 4.260020 18 C 3.599230 4.578631 4.286492 4.948290 4.951744 19 H 4.466846 5.227730 4.358121 5.057233 5.076444 20 H 4.189222 5.358137 5.355853 5.995451 5.987044 21 C 2.856668 3.630552 4.775953 5.517048 4.965811 22 H 3.814633 4.706524 5.791604 6.545895 6.010448 23 H 2.121899 3.326056 4.761482 5.315974 5.044408 24 H 3.084939 3.372595 4.853192 5.639493 4.799046 25 C 4.675478 4.940993 4.828611 5.817760 5.018921 26 H 5.250564 5.769190 5.796618 6.738506 6.056762 27 H 4.940641 4.919901 5.100885 6.135319 5.057184 28 H 5.251078 5.386616 4.693543 5.702806 4.940332 29 O 3.385152 2.667076 2.809662 3.813100 2.535938 30 H 4.436686 3.586209 3.006158 4.074893 2.620649 31 C 5.680950 4.841242 3.541907 4.572263 3.228229 32 H 5.840349 4.743029 3.271619 4.181847 2.748022 33 O 5.559024 5.076260 3.365931 4.361938 3.474749 34 H 5.424840 4.933823 2.784464 3.666678 3.060574 35 C 6.653380 5.842935 4.965042 6.014295 4.567043 36 H 6.754869 5.765612 5.295319 6.317870 4.701777 37 H 7.636980 6.794550 5.623018 6.622917 5.243635 38 H 6.631903 6.080682 5.377582 6.460940 5.128491 16 17 18 19 20 16 H 0.000000 17 C 4.112388 0.000000 18 C 4.324452 1.539491 0.000000 19 H 4.117671 2.155116 1.095198 0.000000 20 H 5.417015 2.136058 1.093165 1.757470 0.000000 21 C 5.245558 1.546058 2.555667 3.475264 2.672533 22 H 6.173187 2.157215 2.863039 3.736976 2.554228 23 H 5.367895 2.209372 2.760612 3.813839 2.875340 24 H 5.407311 2.183685 3.497719 4.310898 3.717713 25 C 4.788240 1.534339 2.509543 2.602286 2.800046 26 H 5.748805 2.140844 2.688634 2.812144 2.536956 27 H 5.151912 2.188130 3.475290 3.655652 3.758606 28 H 4.410152 2.179364 2.774667 2.421290 3.230603 29 O 3.195547 2.374055 3.665209 3.966271 4.481352 30 H 3.064724 3.045973 4.227665 4.251929 5.077294 31 C 3.162036 3.986619 4.914177 4.618959 5.780187 32 H 2.933854 4.712363 5.613208 5.364703 6.558088 33 O 2.719165 3.577061 4.125453 3.608974 5.016616 34 H 1.935005 3.900271 4.228186 3.690354 5.217182 35 C 4.640887 4.569454 5.645291 5.355776 6.329278 36 H 5.159173 4.978779 6.233596 6.102599 6.893879 37 H 5.139028 5.516972 6.455822 6.023458 7.145000 38 H 5.063503 4.130612 5.176993 4.880515 5.714968 21 22 23 24 25 21 C 0.000000 22 H 1.092096 0.000000 23 H 1.089133 1.762070 0.000000 24 H 1.091416 1.768938 1.773476 0.000000 25 C 2.500650 2.633858 3.468588 2.809791 0.000000 26 H 2.747368 2.431242 3.693266 3.224393 1.091653 27 H 2.700872 2.862845 3.758074 2.572445 1.090977 28 H 3.464986 3.672590 4.339004 3.782548 1.089336 29 O 2.957684 3.877613 3.484594 2.623160 2.821141 30 H 3.894408 4.697328 4.529414 3.573919 3.030998 31 C 5.088903 5.782010 5.775982 4.876577 3.626230 32 H 5.728647 6.534713 6.289381 5.444786 4.587589 33 O 4.950261 5.581204 5.586695 5.028553 3.274187 34 H 5.293551 6.017183 5.768465 5.443693 3.925015 35 C 5.507950 6.004892 6.372777 5.164535 3.746135 36 H 5.658428 6.181300 6.511494 5.112624 4.243182 37 H 6.548757 7.014026 7.411118 6.250631 4.627015 38 H 5.057678 5.382900 6.016679 4.805267 3.022758 26 27 28 29 30 26 H 0.000000 27 H 1.762206 0.000000 28 H 1.766801 1.783421 0.000000 29 O 3.853357 2.619966 3.085294 0.000000 30 H 4.116351 2.756257 2.946521 1.126665 0.000000 31 C 4.655350 3.447928 3.110865 2.521363 1.424760 32 H 5.649056 4.386467 4.133359 2.885901 1.880567 33 O 4.219980 3.503536 2.500870 2.884632 2.101661 34 H 4.864200 4.267395 3.201544 3.182628 2.545194 35 C 4.625346 3.265718 3.282160 3.301381 2.281310 36 H 5.119994 3.529849 4.021688 3.384371 2.479025 37 H 5.434264 4.234974 3.995126 4.317948 3.241238 38 H 3.757426 2.541107 2.572952 3.420144 2.617143 31 32 33 34 35 31 C 0.000000 32 H 1.090643 0.000000 33 O 1.330979 2.060757 0.000000 34 H 1.922120 2.193844 0.969291 0.000000 35 C 1.487976 2.234879 2.397764 3.227911 0.000000 36 H 2.131967 2.547077 3.294006 4.040031 1.089852 37 H 2.102648 2.609774 2.815066 3.553909 1.098609 38 H 2.147368 3.120250 2.597754 3.551278 1.089827 36 37 38 36 H 0.000000 37 H 1.768942 0.000000 38 H 1.788950 1.772312 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8849192 0.5509589 0.4541722 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1082.1743349459 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -638.734974119 A.U. after 11 cycles Convg = 0.7309D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000428897 -0.000108218 -0.000208002 2 6 -0.000047888 0.000253062 -0.000015465 3 6 -0.000055944 0.000043437 0.000065189 4 1 0.000089712 -0.000075083 0.000004349 5 1 -0.000006392 -0.000025421 -0.000006987 6 6 0.000030096 -0.000020730 -0.000007061 7 1 0.000007279 -0.000011787 -0.000010162 8 1 0.000023485 0.000010059 0.000009256 9 6 -0.000041097 0.000008691 -0.000118283 10 1 -0.000166843 -0.000143821 -0.000120012 11 1 0.000166917 0.000021134 0.000053057 12 1 -0.000013981 0.000266350 -0.000042216 13 6 0.000380221 -0.000221757 -0.000326570 14 1 -0.000017810 0.000026311 0.000176436 15 1 0.000047568 -0.000054203 -0.000036015 16 1 0.000681995 -0.000493514 -0.000102278 17 6 -0.000005835 -0.000135181 0.000046296 18 6 -0.000063910 -0.000011982 0.000095343 19 1 0.000004158 -0.000010702 0.000025624 20 1 -0.000015943 0.000001630 0.000023385 21 6 0.000157112 0.000045001 0.000026233 22 1 0.000144551 0.000020386 0.000037548 23 1 0.000026865 -0.000189333 -0.000096164 24 1 -0.000052066 0.000109765 0.000022991 25 6 -0.000091367 -0.000240115 -0.000242738 26 1 -0.000054054 -0.000006845 -0.000088768 27 1 -0.000005878 -0.000116077 0.000104804 28 1 -0.000014649 0.000020133 0.000318622 29 8 0.000310442 0.000228116 -0.000216720 30 1 0.000162070 -0.000329552 -0.000104360 31 6 0.000245693 0.000178811 0.000369880 32 1 -0.000056633 0.000108548 -0.000086052 33 8 -0.000655517 0.000995806 0.000384278 34 1 -0.000501757 -0.000063888 0.000007990 35 6 -0.000154292 -0.000052326 0.000139889 36 1 0.000005540 0.000027769 -0.000051934 37 1 0.000010013 0.000006839 -0.000036701 38 1 -0.000042966 -0.000061312 0.000005318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995806 RMS 0.000197702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004927502 RMS 0.000584131 Search for a saddle point. Step number 22 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.03632 -0.00163 0.00160 0.00242 0.00294 Eigenvalues --- 0.00369 0.00473 0.00570 0.00881 0.01000 Eigenvalues --- 0.01101 0.01468 0.01719 0.02258 0.02422 Eigenvalues --- 0.03497 0.03615 0.03830 0.03836 0.03935 Eigenvalues --- 0.04041 0.04241 0.04299 0.04355 0.04372 Eigenvalues --- 0.04405 0.04479 0.04574 0.04587 0.04657 Eigenvalues --- 0.04678 0.04751 0.04775 0.04838 0.05587 Eigenvalues --- 0.05813 0.05986 0.06460 0.06763 0.07079 Eigenvalues --- 0.07388 0.07942 0.08222 0.08659 0.10184 Eigenvalues --- 0.10482 0.10924 0.11717 0.11828 0.11902 Eigenvalues --- 0.12180 0.12307 0.12555 0.12701 0.13881 Eigenvalues --- 0.14234 0.14426 0.14531 0.14641 0.14963 Eigenvalues --- 0.15191 0.15397 0.15450 0.15736 0.17273 Eigenvalues --- 0.17480 0.18141 0.18247 0.18880 0.20975 Eigenvalues --- 0.22522 0.23712 0.25130 0.26009 0.26209 Eigenvalues --- 0.26290 0.26593 0.26978 0.27659 0.29719 Eigenvalues --- 0.30378 0.31545 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33639 0.33660 0.33769 Eigenvalues --- 0.33856 0.33907 0.33920 0.33996 0.34027 Eigenvalues --- 0.34149 0.34217 0.34508 0.34670 0.34833 Eigenvalues --- 0.34967 0.38121 0.38312 0.38584 0.38987 Eigenvalues --- 0.43920 0.51924 0.542471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58875 -0.55124 0.16910 -0.13893 0.13250 D96 D100 D12 D6 D97 1 0.12693 -0.12198 0.11643 -0.11428 0.11397 RFO step: Lambda0=9.307775002D-07 Lambda=-1.66979522D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.04136469 RMS(Int)= 0.00071696 Iteration 2 RMS(Cart)= 0.00192348 RMS(Int)= 0.00001623 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00001618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86640 0.00122 0.00000 -0.00286 -0.00286 2.86354 R2 2.86602 -0.00042 0.00000 -0.00362 -0.00362 2.86239 R3 2.45338 0.00000 0.00000 0.00150 0.00150 2.45488 R4 2.91048 0.00001 0.00000 -0.00038 -0.00038 2.91011 R5 2.91923 0.00015 0.00000 0.00054 0.00054 2.91978 R6 2.89958 0.00014 0.00000 -0.00018 -0.00018 2.89940 R7 2.06939 -0.00002 0.00000 0.00008 0.00008 2.06947 R8 2.06529 0.00001 0.00000 -0.00004 -0.00004 2.06525 R9 2.88658 -0.00004 0.00000 -0.00040 -0.00040 2.88618 R10 2.06543 -0.00001 0.00000 0.00002 0.00002 2.06545 R11 2.06723 0.00001 0.00000 0.00015 0.00015 2.06737 R12 2.88642 -0.00020 0.00000 0.00037 0.00037 2.88679 R13 2.06375 -0.00002 0.00000 0.00002 0.00002 2.06377 R14 2.05652 0.00006 0.00000 -0.00026 -0.00026 2.05626 R15 2.06274 -0.00005 0.00000 0.00004 0.00004 2.06278 R16 2.06233 -0.00003 0.00000 0.00028 0.00028 2.06262 R17 2.05993 0.00000 0.00000 -0.00005 -0.00005 2.05988 R18 2.06494 -0.00035 0.00000 -0.00002 -0.00002 2.06492 R19 2.90922 0.00006 0.00000 0.00101 0.00100 2.91022 R20 2.92163 0.00008 0.00000 0.00127 0.00127 2.92289 R21 2.89948 0.00001 0.00000 0.00068 0.00068 2.90016 R22 2.06962 0.00002 0.00000 0.00015 0.00015 2.06978 R23 2.06578 0.00000 0.00000 0.00010 0.00010 2.06588 R24 2.06376 0.00001 0.00000 0.00014 0.00014 2.06390 R25 2.05816 0.00011 0.00000 0.00065 0.00065 2.05881 R26 2.06248 -0.00001 0.00000 -0.00013 -0.00013 2.06235 R27 2.06292 -0.00002 0.00000 -0.00003 -0.00003 2.06289 R28 2.06165 -0.00004 0.00000 0.00007 0.00007 2.06172 R29 2.05855 0.00028 0.00000 0.00051 0.00051 2.05906 R30 2.12909 0.00094 0.00000 -0.00424 -0.00424 2.12485 R31 2.69241 0.00100 0.00000 0.01097 0.01097 2.70338 R32 2.06102 -0.00010 0.00000 0.00005 0.00005 2.06107 R33 2.51518 -0.00012 0.00000 -0.00068 -0.00068 2.51451 R34 2.81187 0.00009 0.00000 -0.00066 -0.00066 2.81121 R35 1.83170 -0.00028 0.00000 0.00025 0.00025 1.83195 R36 2.05952 0.00004 0.00000 -0.00028 -0.00028 2.05925 R37 2.07607 -0.00003 0.00000 -0.00007 -0.00007 2.07600 R38 2.05948 -0.00007 0.00000 0.00059 0.00059 2.06006 A1 2.17534 -0.00041 0.00000 0.00103 0.00101 2.17636 A2 1.99812 0.00036 0.00000 0.00177 0.00176 1.99988 A3 2.00326 -0.00014 0.00000 0.00138 0.00136 2.00462 A4 1.89830 0.00007 0.00000 -0.00121 -0.00122 1.89709 A5 1.90016 -0.00061 0.00000 -0.00230 -0.00229 1.89787 A6 1.90615 0.00095 0.00000 0.00343 0.00343 1.90958 A7 1.95264 0.00027 0.00000 0.00203 0.00203 1.95467 A8 1.91557 -0.00037 0.00000 -0.00188 -0.00187 1.91370 A9 1.89055 -0.00029 0.00000 0.00001 0.00001 1.89055 A10 1.89854 -0.00006 0.00000 -0.00134 -0.00134 1.89720 A11 1.87429 0.00014 0.00000 0.00100 0.00100 1.87530 A12 1.98656 -0.00011 0.00000 -0.00140 -0.00141 1.98515 A13 1.86444 -0.00005 0.00000 0.00025 0.00024 1.86468 A14 1.89732 0.00028 0.00000 0.00120 0.00120 1.89852 A15 1.93853 -0.00019 0.00000 0.00035 0.00035 1.93887 A16 1.90881 -0.00009 0.00000 0.00118 0.00118 1.90999 A17 1.93744 -0.00010 0.00000 -0.00077 -0.00076 1.93667 A18 1.91348 0.00034 0.00000 0.00065 0.00064 1.91412 A19 1.85482 0.00004 0.00000 -0.00036 -0.00036 1.85447 A20 1.90946 0.00004 0.00000 0.00002 0.00002 1.90949 A21 1.93875 -0.00023 0.00000 -0.00071 -0.00072 1.93804 A22 1.89611 0.00013 0.00000 0.00129 0.00128 1.89739 A23 1.96400 -0.00005 0.00000 0.00103 0.00102 1.96502 A24 1.92861 -0.00001 0.00000 -0.00207 -0.00207 1.92654 A25 1.88422 -0.00001 0.00000 0.00118 0.00118 1.88540 A26 1.89203 -0.00004 0.00000 0.00044 0.00044 1.89247 A27 1.89711 -0.00002 0.00000 -0.00179 -0.00179 1.89532 A28 1.89059 -0.00011 0.00000 -0.00145 -0.00145 1.88913 A29 1.95850 0.00006 0.00000 0.00037 0.00037 1.95887 A30 1.95629 0.00041 0.00000 -0.00079 -0.00079 1.95551 A31 1.87808 0.00000 0.00000 0.00056 0.00056 1.87864 A32 1.85939 -0.00042 0.00000 0.00023 0.00022 1.85961 A33 1.91642 0.00002 0.00000 0.00108 0.00108 1.91750 A34 1.89680 0.00021 0.00000 0.00260 0.00260 1.89940 A35 1.90208 0.00001 0.00000 0.00142 0.00142 1.90350 A36 1.90778 -0.00032 0.00000 -0.00210 -0.00210 1.90568 A37 1.95202 -0.00010 0.00000 -0.00214 -0.00214 1.94988 A38 1.91037 -0.00006 0.00000 -0.00041 -0.00041 1.90997 A39 1.89443 0.00025 0.00000 0.00059 0.00059 1.89502 A40 1.98964 -0.00010 0.00000 0.00104 0.00102 1.99066 A41 1.90103 0.00011 0.00000 0.00103 0.00104 1.90206 A42 1.93679 -0.00004 0.00000 -0.00129 -0.00128 1.93551 A43 1.89526 0.00003 0.00000 0.00077 0.00077 1.89603 A44 1.87174 0.00003 0.00000 -0.00149 -0.00148 1.87026 A45 1.86495 -0.00002 0.00000 -0.00013 -0.00013 1.86482 A46 1.89340 0.00002 0.00000 0.00050 0.00050 1.89391 A47 1.96866 -0.00001 0.00000 -0.00134 -0.00134 1.96732 A48 1.93021 0.00000 0.00000 0.00080 0.00080 1.93101 A49 1.88093 0.00001 0.00000 -0.00030 -0.00030 1.88063 A50 1.88876 0.00000 0.00000 -0.00025 -0.00025 1.88851 A51 1.89966 -0.00002 0.00000 0.00059 0.00059 1.90025 A52 1.88562 0.00004 0.00000 -0.00024 -0.00024 1.88538 A53 1.95134 -0.00001 0.00000 0.00021 0.00021 1.95155 A54 1.94078 0.00002 0.00000 0.00000 0.00000 1.94079 A55 1.87939 0.00000 0.00000 0.00088 0.00088 1.88027 A56 1.88862 -0.00003 0.00000 -0.00051 -0.00051 1.88811 A57 1.91573 -0.00001 0.00000 -0.00033 -0.00033 1.91540 A58 1.97276 0.00219 0.00000 0.00202 0.00202 1.97479 A59 1.67300 -0.00011 0.00000 -0.00627 -0.00627 1.66673 A60 1.73381 0.00099 0.00000 0.01035 0.01036 1.74417 A61 1.79928 -0.00037 0.00000 -0.00517 -0.00517 1.79411 A62 2.02958 0.00067 0.00000 0.00153 0.00159 2.03117 A63 2.08314 -0.00031 0.00000 0.00079 0.00071 2.08385 A64 2.03228 -0.00060 0.00000 -0.00150 -0.00149 2.03079 A65 1.96187 -0.00043 0.00000 -0.00320 -0.00320 1.95866 A66 1.93109 -0.00001 0.00000 -0.00109 -0.00109 1.93000 A67 1.88168 0.00001 0.00000 0.00046 0.00046 1.88214 A68 1.95292 0.00004 0.00000 0.00104 0.00104 1.95396 A69 1.88252 0.00001 0.00000 0.00292 0.00292 1.88544 A70 1.92541 -0.00002 0.00000 -0.00114 -0.00114 1.92427 A71 1.88779 -0.00002 0.00000 -0.00208 -0.00208 1.88571 A72 3.29618 -0.00493 0.00000 -0.00852 -0.00852 3.28765 A73 3.61517 -0.00069 0.00000 -0.08911 -0.08912 3.52605 D1 0.66771 0.00019 0.00000 0.00338 0.00338 0.67109 D2 -1.46409 0.00019 0.00000 0.00306 0.00306 -1.46103 D3 2.75798 0.00034 0.00000 0.00241 0.00241 2.76039 D4 -2.98065 -0.00026 0.00000 0.01304 0.01305 -2.96760 D5 1.17074 -0.00025 0.00000 0.01273 0.01273 1.18347 D6 -0.89037 -0.00010 0.00000 0.01207 0.01208 -0.87830 D7 -0.66577 -0.00033 0.00000 0.00444 0.00445 -0.66132 D8 1.46552 -0.00032 0.00000 0.00431 0.00431 1.46984 D9 -2.74981 -0.00020 0.00000 0.00463 0.00463 -2.74517 D10 2.98390 -0.00002 0.00000 -0.00534 -0.00534 2.97856 D11 -1.16799 -0.00001 0.00000 -0.00548 -0.00548 -1.17347 D12 0.89986 0.00011 0.00000 -0.00516 -0.00516 0.89470 D13 1.79023 0.00351 0.00000 0.01344 0.01343 1.80366 D14 -1.80676 0.00302 0.00000 0.02200 0.02200 -1.78476 D15 1.30634 0.00042 0.00000 -0.00709 -0.00709 1.29925 D16 -2.96506 0.00040 0.00000 -0.00696 -0.00696 -2.97202 D17 -0.81183 0.00018 0.00000 -0.00672 -0.00672 -0.81855 D18 -2.87721 -0.00013 0.00000 -0.00948 -0.00949 -2.88669 D19 -0.86542 -0.00015 0.00000 -0.00935 -0.00935 -0.87478 D20 1.28781 -0.00037 0.00000 -0.00911 -0.00911 1.27870 D21 -0.77806 -0.00056 0.00000 -0.00942 -0.00942 -0.78748 D22 1.23372 -0.00058 0.00000 -0.00929 -0.00929 1.22443 D23 -2.89623 -0.00080 0.00000 -0.00905 -0.00905 -2.90528 D24 -3.08903 -0.00012 0.00000 -0.04254 -0.04254 -3.13157 D25 1.10877 -0.00016 0.00000 -0.04551 -0.04551 1.06325 D26 -1.01545 -0.00009 0.00000 -0.04244 -0.04244 -1.05789 D27 1.09560 0.00003 0.00000 -0.04078 -0.04077 1.05483 D28 -0.98979 -0.00001 0.00000 -0.04375 -0.04374 -1.03353 D29 -3.11401 0.00006 0.00000 -0.04067 -0.04067 3.12851 D30 -1.01810 0.00052 0.00000 -0.03972 -0.03972 -1.05782 D31 -3.10349 0.00048 0.00000 -0.04269 -0.04269 3.13701 D32 1.05548 0.00054 0.00000 -0.03962 -0.03962 1.01586 D33 3.08811 -0.00026 0.00000 0.00127 0.00127 3.08938 D34 1.01734 -0.00022 0.00000 0.00129 0.00129 1.01864 D35 -1.14861 -0.00061 0.00000 0.00017 0.00018 -1.14844 D36 -1.11548 0.00018 0.00000 0.00074 0.00073 -1.11475 D37 3.09693 0.00022 0.00000 0.00076 0.00076 3.09769 D38 0.93097 -0.00017 0.00000 -0.00035 -0.00036 0.93062 D39 1.02098 0.00010 0.00000 0.00208 0.00208 1.02306 D40 -1.04979 0.00014 0.00000 0.00210 0.00210 -1.04769 D41 3.06744 -0.00024 0.00000 0.00099 0.00098 3.06842 D42 3.12668 0.00001 0.00000 0.00375 0.00375 3.13043 D43 -1.11541 -0.00005 0.00000 0.00358 0.00358 -1.11183 D44 1.03309 -0.00018 0.00000 0.00261 0.00260 1.03569 D45 1.00783 -0.00003 0.00000 0.00553 0.00553 1.01336 D46 3.04893 -0.00010 0.00000 0.00536 0.00537 3.05429 D47 -1.08576 -0.00023 0.00000 0.00439 0.00439 -1.08137 D48 -1.03865 -0.00003 0.00000 0.00431 0.00431 -1.03434 D49 1.00245 -0.00009 0.00000 0.00414 0.00414 1.00659 D50 -3.13223 -0.00022 0.00000 0.00316 0.00316 -3.12907 D51 -1.03323 0.00003 0.00000 0.00698 0.00698 -1.02624 D52 1.08618 0.00007 0.00000 0.00943 0.00943 1.09561 D53 3.13453 0.00009 0.00000 0.00915 0.00915 -3.13950 D54 -3.12641 -0.00009 0.00000 0.00513 0.00513 -3.12128 D55 -1.00700 -0.00004 0.00000 0.00757 0.00757 -0.99943 D56 1.04134 -0.00003 0.00000 0.00729 0.00730 1.04864 D57 1.11450 -0.00002 0.00000 0.00598 0.00598 1.12047 D58 -3.04928 0.00002 0.00000 0.00842 0.00842 -3.04086 D59 -1.00093 0.00004 0.00000 0.00814 0.00814 -0.99279 D60 0.80970 0.00026 0.00000 -0.00984 -0.00984 0.79986 D61 -1.31290 0.00017 0.00000 -0.01242 -0.01242 -1.32532 D62 2.96088 0.00017 0.00000 -0.01189 -0.01189 2.94899 D63 -1.29094 0.00018 0.00000 -0.01199 -0.01199 -1.30293 D64 2.86964 0.00009 0.00000 -0.01457 -0.01457 2.85507 D65 0.86024 0.00008 0.00000 -0.01404 -0.01404 0.84620 D66 2.89211 -0.00003 0.00000 -0.01107 -0.01107 2.88104 D67 0.76951 -0.00013 0.00000 -0.01366 -0.01366 0.75586 D68 -1.23989 -0.00013 0.00000 -0.01312 -0.01312 -1.25302 D69 2.95741 -0.00005 0.00000 -0.04128 -0.04127 2.91613 D70 -1.24341 -0.00003 0.00000 -0.04214 -0.04214 -1.28555 D71 0.88853 -0.00006 0.00000 -0.04174 -0.04174 0.84679 D72 -1.22822 0.00015 0.00000 -0.03844 -0.03844 -1.26666 D73 0.85415 0.00017 0.00000 -0.03930 -0.03931 0.81484 D74 2.98609 0.00014 0.00000 -0.03890 -0.03891 2.94718 D75 0.88120 0.00018 0.00000 -0.03991 -0.03991 0.84129 D76 2.96356 0.00020 0.00000 -0.04077 -0.04077 2.92279 D77 -1.18768 0.00017 0.00000 -0.04037 -0.04037 -1.22805 D78 3.06908 0.00010 0.00000 -0.04363 -0.04364 3.02545 D79 -1.14913 0.00011 0.00000 -0.04259 -0.04259 -1.19172 D80 0.99899 0.00010 0.00000 -0.04287 -0.04287 0.95612 D81 0.99345 0.00007 0.00000 -0.04530 -0.04530 0.94815 D82 3.05843 0.00009 0.00000 -0.04425 -0.04425 3.01417 D83 -1.07664 0.00007 0.00000 -0.04453 -0.04453 -1.12117 D84 -1.14148 0.00007 0.00000 -0.04279 -0.04278 -1.18427 D85 0.92349 0.00009 0.00000 -0.04174 -0.04174 0.88175 D86 3.07161 0.00007 0.00000 -0.04202 -0.04202 3.02959 D87 -1.94381 0.00088 0.00000 0.02128 0.02144 -1.92237 D88 0.09565 0.00198 0.00000 0.02677 0.02671 0.12236 D89 2.16474 0.00137 0.00000 0.03378 0.03367 2.19842 D90 -1.55775 -0.00041 0.00000 0.01924 0.01923 -1.53852 D91 0.21090 0.00018 0.00000 0.01802 0.01804 0.22894 D92 2.80969 -0.00035 0.00000 0.01974 0.01973 2.82942 D93 0.95370 -0.00042 0.00000 0.04619 0.04618 0.99988 D94 3.00846 -0.00041 0.00000 0.04938 0.04937 3.05783 D95 -1.20102 -0.00041 0.00000 0.04773 0.04772 -1.15330 D96 -0.87079 0.00007 0.00000 0.05678 0.05680 -0.81399 D97 1.18397 0.00007 0.00000 0.05997 0.05999 1.24396 D98 -3.02550 0.00008 0.00000 0.05832 0.05833 -2.96717 D99 2.83101 0.00030 0.00000 0.05480 0.05480 2.88581 D100 -1.39742 0.00030 0.00000 0.05799 0.05799 -1.33943 D101 0.67629 0.00031 0.00000 0.05634 0.05633 0.73263 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.201419 0.001800 NO RMS Displacement 0.040405 0.001200 NO Predicted change in Energy=-2.798749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.287636 -0.126480 -0.251851 2 6 0 2.408596 -1.143544 -0.179586 3 6 0 3.490508 -0.618198 0.782163 4 1 0 3.126691 -0.721185 1.809935 5 1 0 4.359840 -1.273622 0.686894 6 6 0 3.872836 0.840483 0.539837 7 1 0 4.633247 1.142352 1.264595 8 1 0 4.324227 0.967787 -0.448541 9 6 0 2.962501 -1.373792 -1.603471 10 1 0 3.763437 -2.114449 -1.552321 11 1 0 3.370360 -0.466750 -2.045000 12 1 0 2.178604 -1.757882 -2.258851 13 6 0 1.855631 -2.475509 0.344026 14 1 0 2.665190 -3.207578 0.337752 15 1 0 1.053738 -2.864455 -0.283574 16 1 0 1.513284 -2.398944 1.378892 17 6 0 1.485054 1.375303 -0.257515 18 6 0 2.639874 1.728377 0.698204 19 1 0 2.276699 1.653142 1.728777 20 1 0 2.890913 2.778456 0.526614 21 6 0 1.775965 1.841118 -1.703460 22 1 0 1.688015 2.929071 -1.741622 23 1 0 2.778999 1.577037 -2.036833 24 1 0 1.049604 1.415783 -2.398103 25 6 0 0.196680 2.055223 0.225299 26 1 0 0.396554 3.123481 0.327971 27 1 0 -0.617331 1.936865 -0.491423 28 1 0 -0.110536 1.671819 1.197855 29 8 0 0.222128 -0.539503 -0.869651 30 1 0 -0.614865 -0.815150 -0.171234 31 6 0 -1.418416 -1.094382 0.978920 32 1 0 -1.407869 -2.177732 0.853220 33 8 0 -0.632332 -0.602279 1.933098 34 1 0 0.001994 -1.258353 2.260180 35 6 0 -2.668867 -0.338894 0.698481 36 1 0 -3.105552 -0.658493 -0.247364 37 1 0 -3.386402 -0.566888 1.498494 38 1 0 -2.501452 0.738292 0.691962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515320 0.000000 3 C 2.482663 1.539962 0.000000 4 H 2.826085 2.156905 1.095118 0.000000 5 H 3.411101 2.138939 1.092884 1.757004 0.000000 6 C 2.871419 2.568644 1.527301 2.146786 2.174452 7 H 3.886214 3.501436 2.153632 2.457617 2.499084 8 H 3.233727 2.863511 2.173722 3.063892 2.512846 9 C 2.487536 1.545080 2.557531 3.479108 2.684839 10 H 3.431156 2.159317 2.786229 3.694779 2.465110 11 H 2.769279 2.205178 2.833765 3.870999 3.015520 12 H 2.735571 2.180287 3.502533 4.304489 3.697257 13 C 2.489101 1.534298 2.512845 2.615747 2.798777 14 H 3.426142 2.143295 2.753824 2.926168 2.594981 15 H 2.748130 2.192712 3.481281 3.643284 3.795111 16 H 2.806123 2.192365 2.727005 2.367225 3.138167 17 C 1.514714 2.683951 3.012776 3.371140 4.021580 18 C 2.484280 3.011966 2.497407 2.733733 3.459828 19 H 2.840455 3.388318 2.743791 2.523193 3.740446 20 H 3.408101 4.014154 3.458623 3.734969 4.313093 21 C 2.493407 3.410370 3.894383 4.553439 4.700192 22 H 3.422881 4.421017 4.711857 5.292232 5.540665 23 H 2.883105 3.314834 3.643081 4.494479 4.247824 24 H 2.653607 3.649497 4.495462 5.156404 5.263817 25 C 2.485495 3.910066 4.278618 4.336413 5.350343 26 H 3.419425 4.744833 4.876372 4.942806 5.930512 27 H 2.818455 4.329249 5.002470 5.136066 6.038864 28 H 2.700076 4.021149 4.287714 4.071947 5.377821 29 O 1.299066 2.371012 3.662921 3.955967 4.481341 30 H 2.024913 3.041254 4.219223 4.234749 5.068951 31 C 3.126395 3.998822 4.935889 4.635500 5.788406 32 H 3.562943 4.086764 5.141137 4.857887 5.840509 33 O 2.947314 3.742145 4.280504 3.762919 5.188979 34 H 3.040446 3.428903 3.842403 3.202343 4.633172 35 C 4.074576 5.215275 6.166272 5.913541 7.090597 36 H 4.425287 5.535856 6.676044 6.563327 7.548728 37 H 5.010419 6.060568 6.914307 6.522360 7.820641 38 H 3.999475 5.330054 6.144248 5.920804 7.150185 6 7 8 9 10 6 C 0.000000 7 H 1.092989 0.000000 8 H 1.094007 1.749515 0.000000 9 C 3.213331 4.165114 2.944683 0.000000 10 H 3.622253 4.392987 3.321595 1.092102 0.000000 11 H 2.939851 3.890696 2.348711 1.088128 1.764129 12 H 4.177868 5.181824 3.912824 1.091578 1.771446 13 C 3.886292 4.653119 4.310269 2.496334 2.714077 14 H 4.229191 4.863557 4.561177 2.686914 2.444065 15 H 4.727778 5.591441 5.040773 2.758184 3.084590 16 H 4.094556 4.721018 4.751399 3.470684 3.706229 17 C 2.573578 3.504598 2.874624 3.398819 4.364163 18 C 1.527623 2.153547 2.174986 3.876242 4.592882 19 H 2.149801 2.455543 3.066398 4.553738 5.212555 20 H 2.172575 2.501436 2.506758 4.667285 5.387372 21 C 3.229632 4.178718 2.971728 3.428340 4.429379 22 H 3.786912 4.572100 3.531049 4.489770 5.457133 23 H 2.894516 3.811380 2.298170 2.988122 3.851096 24 H 4.114985 5.131532 3.837271 3.474528 4.532413 25 C 3.884411 4.647214 4.321252 4.769938 5.767828 26 H 4.164313 4.769875 4.547153 5.526303 6.504407 27 H 4.735731 5.593158 5.035865 5.001230 6.060509 28 H 4.122057 4.773706 4.782614 5.154292 6.075109 29 O 4.149541 5.180890 4.390498 2.957054 3.935398 30 H 4.835928 5.782395 5.258363 3.893703 4.771279 31 C 5.651004 6.458113 6.266429 5.093059 5.856562 32 H 6.090458 6.905597 6.666768 5.077576 5.703774 33 O 4.931458 5.587214 5.718810 5.101507 5.810128 34 H 4.727379 5.310657 5.565480 4.868852 5.423699 35 C 6.649058 7.472312 7.206000 6.171086 7.042246 36 H 7.180844 8.088145 7.608343 6.258750 7.141830 37 H 7.456289 8.203108 8.099380 7.112091 7.926071 38 H 6.376921 7.169038 6.924110 6.291636 7.240425 11 12 13 14 15 11 H 0.000000 12 H 1.770038 0.000000 13 C 3.469432 2.719241 0.000000 14 H 3.699582 3.013426 1.091490 0.000000 15 H 3.770722 2.528151 1.090043 1.760840 0.000000 16 H 4.348004 3.753237 1.092708 1.750643 1.786526 17 C 3.184752 3.781958 3.915090 4.769682 4.261720 18 C 3.588504 4.594665 4.291054 4.949164 4.957199 19 H 4.464463 5.248417 4.374996 5.070747 5.094494 20 H 4.168264 5.370713 5.358105 5.993265 5.989495 21 C 2.825775 3.663793 4.778265 5.517844 4.967908 22 H 3.801832 4.740858 5.795473 6.552643 6.007758 23 H 2.127638 3.395799 4.790013 5.342673 5.077134 24 H 3.009073 3.371376 4.828157 5.609856 4.774063 25 C 4.646165 4.963748 4.826359 5.814057 5.019634 26 H 5.231087 5.804744 5.786005 6.725260 6.054854 27 H 4.908426 4.959053 5.126652 6.158553 5.088059 28 H 5.215958 5.380690 4.668529 5.679168 4.912020 29 O 3.361265 2.691119 2.808818 3.813790 2.537806 30 H 4.417510 3.612528 3.020866 4.091642 2.645091 31 C 5.698280 4.884870 3.609708 4.642471 3.292202 32 H 5.844537 4.766975 3.316381 4.232741 2.797033 33 O 5.644925 5.177762 3.496298 4.495149 3.588022 34 H 5.523323 5.040715 2.930714 3.819401 3.186913 35 C 6.634403 5.852975 5.016158 6.067259 4.604419 36 H 6.723518 5.759952 5.316449 6.335744 4.708213 37 H 7.630217 6.819487 5.696889 6.703904 5.307487 38 H 6.589481 6.069687 5.425288 6.510725 5.154689 16 17 18 19 20 16 H 0.000000 17 C 4.113826 0.000000 18 C 4.332127 1.540023 0.000000 19 H 4.138190 2.156212 1.095279 0.000000 20 H 5.424915 2.135447 1.093219 1.757494 0.000000 21 C 5.248621 1.546729 2.554807 3.473661 2.663633 22 H 6.177045 2.158232 2.881051 3.744091 2.571875 23 H 5.392368 2.209290 2.742751 3.799725 2.833229 24 H 5.388212 2.184805 3.494823 4.311987 3.715005 25 C 4.785794 1.534701 2.509913 2.597805 2.805841 26 H 5.731379 2.140970 2.667559 2.767508 2.525931 27 H 5.180428 2.188626 3.473911 3.658578 3.748659 28 H 4.386420 2.179892 2.795998 2.445632 3.268624 29 O 3.190697 2.374063 3.667008 3.972503 4.481163 30 H 3.072508 3.035652 4.221229 4.250134 5.068675 31 C 3.233686 4.007275 4.951413 4.665302 5.811520 32 H 2.976306 4.714530 5.627250 5.386857 6.568866 33 O 2.852861 3.632208 4.202886 3.686615 5.081419 34 H 2.088448 3.933751 4.280040 3.732756 5.258034 35 C 4.711385 4.594285 5.697047 5.430316 6.376406 36 H 5.196876 5.020965 6.292946 6.182023 6.954801 37 H 5.232366 5.530529 6.498054 6.087057 7.179175 38 H 5.141228 4.147230 5.235794 4.974199 5.767773 21 22 23 24 25 21 C 0.000000 22 H 1.092169 0.000000 23 H 1.089474 1.762212 0.000000 24 H 1.091347 1.768778 1.774071 0.000000 25 C 2.502018 2.618486 3.466161 2.831713 0.000000 26 H 2.770188 2.447219 3.695920 3.282405 1.091635 27 H 2.684411 2.803941 3.748709 2.585657 1.091015 28 H 3.464848 3.668241 4.338387 3.787134 1.089608 29 O 2.962601 3.865251 3.518472 2.616108 2.816410 30 H 3.888386 4.667822 4.552068 3.564612 3.009133 31 C 5.100627 5.765365 5.818035 4.878148 3.618907 32 H 5.729273 6.511309 6.323018 5.433565 4.570205 33 O 4.999464 5.599822 5.669828 5.065647 3.265908 34 H 5.335179 6.032546 5.849403 5.472484 3.893382 35 C 5.502573 5.967924 6.389990 5.147305 3.763915 36 H 5.674283 6.171038 6.544290 5.117970 4.300279 37 H 6.534603 6.962025 7.423417 6.228370 4.618979 38 H 5.024994 5.317281 6.002747 4.755784 3.038420 26 27 28 29 30 26 H 0.000000 27 H 1.762789 0.000000 28 H 1.766681 1.783466 0.000000 29 O 3.857743 2.641997 3.045520 0.000000 30 H 4.096949 2.770580 2.883360 1.124422 0.000000 31 C 4.637696 3.462962 3.067629 2.533079 1.430566 32 H 5.624473 4.400333 4.076873 2.882529 1.880158 33 O 4.185251 3.510809 2.446298 2.930775 2.115143 34 H 4.805162 4.261960 3.118831 3.218858 2.547296 35 C 4.639195 3.286907 3.292021 3.295017 2.280822 36 H 5.186433 3.603706 4.060682 3.387456 2.496770 37 H 5.412920 4.230403 3.979132 4.316289 3.245157 38 H 3.770949 2.527230 2.616081 3.389584 2.591814 31 32 33 34 35 31 C 0.000000 32 H 1.090670 0.000000 33 O 1.330619 2.061467 0.000000 34 H 1.919916 2.193743 0.969426 0.000000 35 C 1.487627 2.235036 2.396064 3.227663 0.000000 36 H 2.130774 2.530119 3.297634 4.037877 1.089707 37 H 2.102659 2.631690 2.788374 3.541118 1.098571 38 H 2.148023 3.118513 2.613648 3.565549 1.090137 36 37 38 36 H 0.000000 37 H 1.770675 0.000000 38 H 1.788373 1.771193 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8864822 0.5411431 0.4485634 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1079.0744708386 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.734857039 A.U. after 12 cycles Convg = 0.1526D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014913 -0.000266698 0.000122454 2 6 -0.000038318 -0.000055983 -0.000076440 3 6 -0.000059920 0.000238823 -0.000000947 4 1 -0.000078140 0.000012122 0.000024825 5 1 -0.000003950 -0.000010599 -0.000077996 6 6 0.000022169 0.000042855 -0.000067297 7 1 -0.000026896 0.000012390 0.000028553 8 1 0.000029304 -0.000013671 -0.000001561 9 6 0.000021948 0.000034203 -0.000116225 10 1 -0.000248798 -0.000250858 -0.000074239 11 1 0.000356069 0.000012145 0.000077944 12 1 -0.000066587 0.000331698 -0.000086768 13 6 0.000204081 -0.000083280 0.000351336 14 1 0.000018626 0.000004208 -0.000048716 15 1 -0.000016550 -0.000009964 -0.000018925 16 1 -0.000231759 0.000279136 -0.000055144 17 6 -0.000094300 -0.000006817 -0.000158006 18 6 -0.000114895 -0.000056723 0.000155772 19 1 0.000031504 -0.000129323 -0.000002251 20 1 -0.000069825 0.000023039 0.000104949 21 6 0.000278251 0.000138394 -0.000004988 22 1 0.000244362 0.000027542 0.000069708 23 1 -0.000061116 -0.000278162 -0.000105506 24 1 -0.000140950 0.000215351 0.000017286 25 6 -0.000089060 0.000013689 -0.000004769 26 1 -0.000125573 0.000076816 -0.000338280 27 1 -0.000064922 -0.000236905 0.000117842 28 1 0.000211504 0.000323829 0.000058020 29 8 -0.000026555 0.000444469 0.000240744 30 1 -0.000028905 -0.000598964 -0.000269312 31 6 -0.000324856 0.000108701 -0.000205340 32 1 -0.000025609 0.000053288 0.000122223 33 8 0.000732767 -0.000236283 -0.000224697 34 1 -0.000180585 -0.000105699 0.000361764 35 6 -0.000001580 0.000029144 -0.000012572 36 1 0.000062300 0.000067733 -0.000036231 37 1 -0.000070356 -0.000120809 -0.000079047 38 1 -0.000037794 -0.000028836 0.000211838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732767 RMS 0.000174204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001391462 RMS 0.000206165 Search for a saddle point. Step number 23 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 Eigenvalues --- -0.03632 -0.00004 0.00156 0.00263 0.00304 Eigenvalues --- 0.00374 0.00481 0.00571 0.00881 0.01001 Eigenvalues --- 0.01101 0.01492 0.01768 0.02259 0.02432 Eigenvalues --- 0.03499 0.03627 0.03830 0.03836 0.03935 Eigenvalues --- 0.04043 0.04241 0.04301 0.04355 0.04372 Eigenvalues --- 0.04406 0.04481 0.04574 0.04587 0.04658 Eigenvalues --- 0.04678 0.04751 0.04777 0.04840 0.05594 Eigenvalues --- 0.05814 0.06000 0.06460 0.06764 0.07079 Eigenvalues --- 0.07388 0.07949 0.08222 0.08659 0.10185 Eigenvalues --- 0.10482 0.10935 0.11718 0.11828 0.11902 Eigenvalues --- 0.12181 0.12308 0.12556 0.12703 0.13882 Eigenvalues --- 0.14234 0.14427 0.14531 0.14643 0.14966 Eigenvalues --- 0.15192 0.15397 0.15451 0.15754 0.17275 Eigenvalues --- 0.17486 0.18144 0.18257 0.18885 0.20975 Eigenvalues --- 0.22526 0.23732 0.25331 0.26015 0.26215 Eigenvalues --- 0.26291 0.26652 0.27059 0.27660 0.29745 Eigenvalues --- 0.30411 0.31548 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33639 0.33660 0.33772 Eigenvalues --- 0.33858 0.33908 0.33920 0.33997 0.34028 Eigenvalues --- 0.34159 0.34217 0.34511 0.34670 0.34837 Eigenvalues --- 0.34968 0.38164 0.38341 0.38674 0.39036 Eigenvalues --- 0.43921 0.51929 0.542491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58894 -0.55138 0.16915 -0.13762 0.13267 D96 D100 D12 D97 D6 1 0.12858 -0.12064 0.11648 0.11569 -0.11421 RFO step: Lambda0=1.322606753D-08 Lambda=-9.80066479D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02426699 RMS(Int)= 0.00051172 Iteration 2 RMS(Cart)= 0.00054927 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86354 -0.00042 0.00000 0.00108 0.00108 2.86462 R2 2.86239 0.00022 0.00000 -0.00026 -0.00027 2.86212 R3 2.45488 -0.00004 0.00000 -0.00021 -0.00021 2.45467 R4 2.91011 -0.00006 0.00000 0.00038 0.00039 2.91050 R5 2.91978 0.00018 0.00000 0.00042 0.00042 2.92020 R6 2.89940 -0.00008 0.00000 0.00024 0.00024 2.89964 R7 2.06947 0.00005 0.00000 -0.00008 -0.00008 2.06939 R8 2.06525 0.00001 0.00000 0.00018 0.00018 2.06543 R9 2.88618 -0.00008 0.00000 0.00045 0.00046 2.88664 R10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 R11 2.06737 0.00002 0.00000 -0.00009 -0.00009 2.06728 R12 2.88679 -0.00001 0.00000 -0.00009 -0.00009 2.88670 R13 2.06377 -0.00001 0.00000 0.00007 0.00007 2.06385 R14 2.05626 0.00011 0.00000 0.00028 0.00028 2.05654 R15 2.06278 -0.00002 0.00000 -0.00012 -0.00012 2.06267 R16 2.06262 0.00001 0.00000 -0.00011 -0.00011 2.06251 R17 2.05988 0.00002 0.00000 0.00012 0.00012 2.06000 R18 2.06492 0.00004 0.00000 -0.00034 -0.00034 2.06458 R19 2.91022 0.00000 0.00000 -0.00032 -0.00032 2.90990 R20 2.92289 0.00012 0.00000 -0.00073 -0.00073 2.92216 R21 2.90016 0.00008 0.00000 -0.00082 -0.00082 2.89935 R22 2.06978 -0.00001 0.00000 0.00003 0.00003 2.06981 R23 2.06588 -0.00001 0.00000 -0.00008 -0.00008 2.06580 R24 2.06390 0.00000 0.00000 -0.00003 -0.00003 2.06387 R25 2.05881 0.00004 0.00000 -0.00056 -0.00056 2.05825 R26 2.06235 0.00001 0.00000 0.00022 0.00022 2.06256 R27 2.06289 0.00002 0.00000 0.00002 0.00002 2.06292 R28 2.06172 0.00000 0.00000 -0.00028 -0.00028 2.06144 R29 2.05906 -0.00012 0.00000 0.00013 0.00013 2.05919 R30 2.12485 0.00004 0.00000 0.00014 0.00014 2.12499 R31 2.70338 0.00012 0.00000 0.00183 0.00183 2.70521 R32 2.06107 -0.00007 0.00000 0.00021 0.00021 2.06128 R33 2.51451 0.00031 0.00000 -0.00037 -0.00037 2.51413 R34 2.81121 -0.00003 0.00000 0.00010 0.00010 2.81131 R35 1.83195 0.00008 0.00000 -0.00008 -0.00008 1.83187 R36 2.05925 -0.00002 0.00000 0.00038 0.00038 2.05963 R37 2.07600 0.00002 0.00000 -0.00001 -0.00001 2.07599 R38 2.06006 -0.00004 0.00000 -0.00036 -0.00036 2.05971 A1 2.17636 -0.00003 0.00000 -0.00200 -0.00203 2.17433 A2 1.99988 -0.00009 0.00000 -0.00048 -0.00046 1.99941 A3 2.00462 0.00011 0.00000 0.00199 0.00200 2.00662 A4 1.89709 0.00006 0.00000 0.00118 0.00117 1.89826 A5 1.89787 0.00009 0.00000 0.00115 0.00115 1.89902 A6 1.90958 -0.00030 0.00000 -0.00020 -0.00020 1.90939 A7 1.95467 -0.00006 0.00000 -0.00158 -0.00158 1.95309 A8 1.91370 -0.00004 0.00000 -0.00011 -0.00010 1.91360 A9 1.89055 0.00024 0.00000 -0.00042 -0.00042 1.89013 A10 1.89720 -0.00003 0.00000 0.00059 0.00059 1.89779 A11 1.87530 -0.00003 0.00000 -0.00103 -0.00103 1.87427 A12 1.98515 0.00002 0.00000 0.00126 0.00124 1.98639 A13 1.86468 0.00004 0.00000 -0.00031 -0.00031 1.86437 A14 1.89852 -0.00002 0.00000 0.00076 0.00077 1.89928 A15 1.93887 0.00002 0.00000 -0.00133 -0.00133 1.93754 A16 1.90999 0.00004 0.00000 -0.00051 -0.00051 1.90948 A17 1.93667 0.00000 0.00000 -0.00021 -0.00021 1.93646 A18 1.91412 -0.00006 0.00000 0.00105 0.00105 1.91517 A19 1.85447 -0.00001 0.00000 -0.00018 -0.00018 1.85428 A20 1.90949 -0.00001 0.00000 0.00049 0.00049 1.90998 A21 1.93804 0.00004 0.00000 -0.00068 -0.00067 1.93736 A22 1.89739 0.00003 0.00000 -0.00086 -0.00086 1.89653 A23 1.96502 0.00002 0.00000 -0.00060 -0.00061 1.96442 A24 1.92654 0.00000 0.00000 0.00169 0.00169 1.92823 A25 1.88540 -0.00001 0.00000 -0.00144 -0.00144 1.88396 A26 1.89247 -0.00002 0.00000 -0.00053 -0.00053 1.89194 A27 1.89532 -0.00001 0.00000 0.00167 0.00167 1.89699 A28 1.88913 0.00004 0.00000 -0.00084 -0.00084 1.88829 A29 1.95887 0.00003 0.00000 0.00045 0.00045 1.95931 A30 1.95551 -0.00031 0.00000 0.00050 0.00050 1.95601 A31 1.87864 0.00000 0.00000 0.00093 0.00093 1.87957 A32 1.85961 0.00021 0.00000 -0.00014 -0.00014 1.85947 A33 1.91750 0.00005 0.00000 -0.00089 -0.00089 1.91661 A34 1.89940 -0.00006 0.00000 -0.00279 -0.00281 1.89659 A35 1.90350 -0.00009 0.00000 -0.00014 -0.00013 1.90337 A36 1.90568 0.00020 0.00000 0.00142 0.00143 1.90711 A37 1.94988 0.00002 0.00000 0.00189 0.00190 1.95177 A38 1.90997 -0.00002 0.00000 0.00042 0.00042 1.91039 A39 1.89502 -0.00004 0.00000 -0.00077 -0.00078 1.89424 A40 1.99066 0.00001 0.00000 -0.00114 -0.00117 1.98949 A41 1.90206 0.00002 0.00000 0.00002 0.00003 1.90209 A42 1.93551 -0.00003 0.00000 0.00050 0.00051 1.93602 A43 1.89603 -0.00002 0.00000 -0.00101 -0.00101 1.89502 A44 1.87026 0.00002 0.00000 0.00156 0.00157 1.87183 A45 1.86482 0.00000 0.00000 0.00014 0.00013 1.86496 A46 1.89391 -0.00001 0.00000 0.00002 0.00002 1.89393 A47 1.96732 -0.00002 0.00000 0.00148 0.00148 1.96881 A48 1.93101 0.00003 0.00000 -0.00142 -0.00142 1.92959 A49 1.88063 0.00002 0.00000 0.00047 0.00047 1.88111 A50 1.88851 -0.00001 0.00000 0.00041 0.00041 1.88891 A51 1.90025 -0.00002 0.00000 -0.00094 -0.00094 1.89931 A52 1.88538 0.00003 0.00000 0.00009 0.00009 1.88547 A53 1.95155 -0.00004 0.00000 -0.00010 -0.00010 1.95145 A54 1.94079 0.00006 0.00000 0.00019 0.00019 1.94098 A55 1.88027 -0.00004 0.00000 -0.00044 -0.00044 1.87983 A56 1.88811 -0.00003 0.00000 0.00040 0.00040 1.88850 A57 1.91540 0.00002 0.00000 -0.00013 -0.00013 1.91527 A58 1.97479 0.00017 0.00000 0.00129 0.00129 1.97608 A59 1.66673 0.00001 0.00000 -0.00200 -0.00200 1.66474 A60 1.74417 -0.00005 0.00000 0.00191 0.00191 1.74608 A61 1.79411 0.00005 0.00000 0.00161 0.00161 1.79572 A62 2.03117 -0.00027 0.00000 0.00060 0.00060 2.03176 A63 2.08385 0.00004 0.00000 -0.00061 -0.00062 2.08324 A64 2.03079 0.00022 0.00000 -0.00079 -0.00078 2.03001 A65 1.95866 0.00018 0.00000 0.00071 0.00071 1.95938 A66 1.93000 0.00000 0.00000 0.00186 0.00186 1.93186 A67 1.88214 -0.00001 0.00000 -0.00049 -0.00049 1.88166 A68 1.95396 -0.00001 0.00000 -0.00126 -0.00126 1.95270 A69 1.88544 -0.00002 0.00000 -0.00188 -0.00188 1.88356 A70 1.92427 0.00004 0.00000 0.00012 0.00012 1.92439 A71 1.88571 -0.00001 0.00000 0.00158 0.00158 1.88729 A72 3.28765 0.00106 0.00000 -0.01979 -0.01979 3.26786 A73 3.52605 -0.00008 0.00000 0.01677 0.01677 3.54282 D1 0.67109 0.00010 0.00000 0.00446 0.00446 0.67555 D2 -1.46103 0.00008 0.00000 0.00497 0.00496 -1.45606 D3 2.76039 -0.00009 0.00000 0.00492 0.00492 2.76531 D4 -2.96760 0.00009 0.00000 0.00396 0.00396 -2.96364 D5 1.18347 0.00008 0.00000 0.00446 0.00446 1.18793 D6 -0.87830 -0.00010 0.00000 0.00441 0.00442 -0.87388 D7 -0.66132 -0.00006 0.00000 -0.01244 -0.01244 -0.67376 D8 1.46984 -0.00013 0.00000 -0.01195 -0.01194 1.45789 D9 -2.74517 -0.00011 0.00000 -0.01213 -0.01213 -2.75730 D10 2.97856 0.00000 0.00000 -0.01132 -0.01131 2.96724 D11 -1.17347 -0.00007 0.00000 -0.01082 -0.01082 -1.18429 D12 0.89470 -0.00006 0.00000 -0.01100 -0.01100 0.88370 D13 1.80366 -0.00135 0.00000 -0.00460 -0.00459 1.79907 D14 -1.78476 -0.00139 0.00000 -0.00615 -0.00615 -1.79092 D15 1.29925 -0.00015 0.00000 0.00823 0.00823 1.30748 D16 -2.97202 -0.00014 0.00000 0.00762 0.00763 -2.96439 D17 -0.81855 -0.00012 0.00000 0.00600 0.00600 -0.81255 D18 -2.88669 -0.00004 0.00000 0.00945 0.00945 -2.87724 D19 -0.87478 -0.00003 0.00000 0.00885 0.00885 -0.86593 D20 1.27870 -0.00001 0.00000 0.00722 0.00722 1.28591 D21 -0.78748 0.00020 0.00000 0.00783 0.00783 -0.77966 D22 1.22443 0.00021 0.00000 0.00722 0.00722 1.23165 D23 -2.90528 0.00023 0.00000 0.00559 0.00559 -2.89969 D24 -3.13157 0.00032 0.00000 0.06460 0.06459 -3.06698 D25 1.06325 0.00030 0.00000 0.06736 0.06736 1.13061 D26 -1.05789 0.00031 0.00000 0.06442 0.06442 -0.99348 D27 1.05483 0.00023 0.00000 0.06336 0.06336 1.11819 D28 -1.03353 0.00021 0.00000 0.06612 0.06612 -0.96741 D29 3.12851 0.00022 0.00000 0.06318 0.06319 -3.09149 D30 -1.05782 0.00015 0.00000 0.06477 0.06477 -0.99305 D31 3.13701 0.00014 0.00000 0.06753 0.06753 -3.07865 D32 1.01586 0.00014 0.00000 0.06459 0.06459 1.08045 D33 3.08938 0.00011 0.00000 0.02338 0.02338 3.11277 D34 1.01864 0.00006 0.00000 0.02251 0.02251 1.04115 D35 -1.14844 0.00021 0.00000 0.02297 0.02297 -1.12546 D36 -1.11475 -0.00003 0.00000 0.02464 0.02463 -1.09012 D37 3.09769 -0.00007 0.00000 0.02377 0.02376 3.12145 D38 0.93062 0.00008 0.00000 0.02422 0.02422 0.95484 D39 1.02306 0.00003 0.00000 0.02236 0.02236 1.04541 D40 -1.04769 -0.00002 0.00000 0.02149 0.02149 -1.02620 D41 3.06842 0.00014 0.00000 0.02195 0.02195 3.09037 D42 3.13043 -0.00003 0.00000 -0.00627 -0.00627 3.12415 D43 -1.11183 -0.00001 0.00000 -0.00693 -0.00693 -1.11876 D44 1.03569 0.00000 0.00000 -0.00720 -0.00720 1.02849 D45 1.01336 0.00001 0.00000 -0.00841 -0.00841 1.00496 D46 3.05429 0.00003 0.00000 -0.00907 -0.00906 3.04523 D47 -1.08137 0.00004 0.00000 -0.00934 -0.00934 -1.09071 D48 -1.03434 -0.00004 0.00000 -0.00772 -0.00772 -1.04206 D49 1.00659 -0.00002 0.00000 -0.00838 -0.00837 0.99822 D50 -3.12907 -0.00001 0.00000 -0.00865 -0.00865 -3.13772 D51 -1.02624 0.00002 0.00000 -0.00267 -0.00266 -1.02890 D52 1.09561 0.00001 0.00000 -0.00473 -0.00473 1.09088 D53 -3.13950 0.00001 0.00000 -0.00426 -0.00425 3.13943 D54 -3.12128 0.00002 0.00000 -0.00298 -0.00298 -3.12426 D55 -0.99943 0.00001 0.00000 -0.00505 -0.00505 -1.00449 D56 1.04864 0.00001 0.00000 -0.00458 -0.00457 1.04407 D57 1.12047 0.00000 0.00000 -0.00266 -0.00266 1.11782 D58 -3.04086 0.00000 0.00000 -0.00473 -0.00473 -3.04559 D59 -0.99279 -0.00001 0.00000 -0.00425 -0.00425 -0.99704 D60 0.79986 0.00000 0.00000 0.01115 0.01115 0.81101 D61 -1.32532 -0.00002 0.00000 0.01264 0.01264 -1.31267 D62 2.94899 -0.00002 0.00000 0.01218 0.01218 2.96117 D63 -1.30293 0.00014 0.00000 0.01198 0.01198 -1.29094 D64 2.85507 0.00012 0.00000 0.01347 0.01348 2.86855 D65 0.84620 0.00012 0.00000 0.01301 0.01301 0.85921 D66 2.88104 0.00019 0.00000 0.01146 0.01146 2.89250 D67 0.75586 0.00018 0.00000 0.01295 0.01295 0.76881 D68 -1.25302 0.00017 0.00000 0.01249 0.01249 -1.24053 D69 2.91613 0.00026 0.00000 0.04523 0.04524 2.96137 D70 -1.28555 0.00028 0.00000 0.04676 0.04677 -1.23879 D71 0.84679 0.00026 0.00000 0.04555 0.04556 0.89235 D72 -1.26666 0.00015 0.00000 0.04285 0.04284 -1.22381 D73 0.81484 0.00016 0.00000 0.04438 0.04437 0.85921 D74 2.94718 0.00014 0.00000 0.04317 0.04316 2.99035 D75 0.84129 0.00010 0.00000 0.04405 0.04405 0.88534 D76 2.92279 0.00011 0.00000 0.04557 0.04557 2.96837 D77 -1.22805 0.00010 0.00000 0.04437 0.04437 -1.18368 D78 3.02545 0.00026 0.00000 0.03006 0.03005 3.05550 D79 -1.19172 0.00021 0.00000 0.02951 0.02951 -1.16221 D80 0.95612 0.00024 0.00000 0.02941 0.02940 0.98552 D81 0.94815 0.00022 0.00000 0.03235 0.03236 0.98051 D82 3.01417 0.00017 0.00000 0.03181 0.03182 3.04599 D83 -1.12117 0.00021 0.00000 0.03171 0.03171 -1.08946 D84 -1.18427 0.00024 0.00000 0.03026 0.03026 -1.15401 D85 0.88175 0.00019 0.00000 0.02972 0.02972 0.91147 D86 3.02959 0.00023 0.00000 0.02961 0.02961 3.05920 D87 -1.92237 -0.00042 0.00000 0.01010 0.01010 -1.91227 D88 0.12236 -0.00077 0.00000 0.01169 0.01170 0.13405 D89 2.19842 -0.00047 0.00000 0.00954 0.00953 2.20795 D90 -1.53852 -0.00016 0.00000 -0.00295 -0.00295 -1.54147 D91 0.22894 -0.00025 0.00000 -0.00405 -0.00405 0.22489 D92 2.82942 -0.00027 0.00000 -0.00568 -0.00568 2.82374 D93 0.99988 -0.00008 0.00000 -0.04284 -0.04284 0.95704 D94 3.05783 -0.00010 0.00000 -0.04435 -0.04435 3.01348 D95 -1.15330 -0.00013 0.00000 -0.04346 -0.04346 -1.19676 D96 -0.81399 -0.00013 0.00000 -0.04122 -0.04122 -0.85521 D97 1.24396 -0.00015 0.00000 -0.04273 -0.04273 1.20123 D98 -2.96717 -0.00018 0.00000 -0.04184 -0.04184 -3.00901 D99 2.88581 -0.00002 0.00000 -0.03993 -0.03993 2.84587 D100 -1.33943 -0.00005 0.00000 -0.04144 -0.04144 -1.38087 D101 0.73263 -0.00007 0.00000 -0.04055 -0.04055 0.69207 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.126309 0.001800 NO RMS Displacement 0.024257 0.001200 NO Predicted change in Energy=-3.026110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.286487 -0.130378 -0.250302 2 6 0 2.411746 -1.144002 -0.184888 3 6 0 3.495982 -0.619261 0.774903 4 1 0 3.140325 -0.734626 1.804168 5 1 0 4.369065 -1.267928 0.667385 6 6 0 3.868831 0.843882 0.543425 7 1 0 4.626829 1.144965 1.271036 8 1 0 4.320466 0.981042 -0.443469 9 6 0 2.963632 -1.368329 -1.610742 10 1 0 3.721307 -2.153981 -1.572636 11 1 0 3.427590 -0.474892 -2.024085 12 1 0 2.166153 -1.691042 -2.282525 13 6 0 1.864809 -2.479804 0.335641 14 1 0 2.683139 -3.201909 0.346801 15 1 0 1.077797 -2.880857 -0.303189 16 1 0 1.503854 -2.402872 1.363948 17 6 0 1.481786 1.371533 -0.257152 18 6 0 2.630578 1.723547 0.705918 19 1 0 2.263377 1.635408 1.734056 20 1 0 2.876169 2.776745 0.546264 21 6 0 1.780129 1.835248 -1.701842 22 1 0 1.736452 2.926113 -1.731921 23 1 0 2.767758 1.532295 -2.046979 24 1 0 1.030601 1.444410 -2.392308 25 6 0 0.190954 2.052132 0.216684 26 1 0 0.381287 3.124644 0.288715 27 1 0 -0.626849 1.907070 -0.490523 28 1 0 -0.105917 1.692202 1.201425 29 8 0 0.219147 -0.547369 -0.862014 30 1 0 -0.612040 -0.831107 -0.159791 31 6 0 -1.418659 -1.085467 0.995182 32 1 0 -1.406404 -2.171235 0.891438 33 8 0 -0.636918 -0.572557 1.941663 34 1 0 -0.004944 -1.221201 2.287457 35 6 0 -2.670077 -0.338313 0.697000 36 1 0 -3.083565 -0.647313 -0.262921 37 1 0 -3.403365 -0.586344 1.476500 38 1 0 -2.512334 0.740077 0.710445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515889 0.000000 3 C 2.484334 1.540169 0.000000 4 H 2.832432 2.157489 1.095074 0.000000 5 H 3.411518 2.138416 1.092979 1.756840 0.000000 6 C 2.871878 2.570062 1.527542 2.147529 2.173784 7 H 3.885724 3.502239 2.153475 2.454951 2.500578 8 H 3.236912 2.868081 2.173747 3.064004 2.508830 9 C 2.489204 1.545303 2.556522 3.477702 2.678654 10 H 3.431019 2.158901 2.813731 3.708762 2.494469 11 H 2.801664 2.205061 2.803544 3.847792 2.959610 12 H 2.709136 2.181662 3.502146 4.308689 3.705917 13 C 2.489496 1.534425 2.513026 2.613266 2.801785 14 H 3.426583 2.142739 2.741178 2.901796 2.585615 15 H 2.758892 2.193190 3.482056 3.647092 3.791569 16 H 2.795940 2.192696 2.738032 2.377998 3.159546 17 C 1.514571 2.682902 3.014197 3.381671 4.019689 18 C 2.481526 3.010690 2.498485 2.740183 3.460165 19 H 2.830192 3.380751 2.742775 2.528045 3.741800 20 H 3.407780 4.015286 3.459667 3.739227 4.313094 21 C 2.492857 3.402355 3.886262 4.554831 4.684605 22 H 3.426339 4.406264 4.685060 5.279753 5.502481 23 H 2.861240 3.279739 3.622502 4.484313 4.215828 24 H 2.670885 3.671531 4.513099 5.177793 5.278621 25 C 2.486286 3.912601 4.286158 4.357167 5.355608 26 H 3.421271 4.750621 4.894336 4.980246 5.944783 27 H 2.805308 4.316886 4.998138 5.141571 6.031626 28 H 2.714424 4.037888 4.300983 4.097667 5.391941 29 O 1.298957 2.371067 3.663647 3.959403 4.481081 30 H 2.025739 3.040036 4.218338 4.236353 5.068179 31 C 3.127497 4.008490 4.941615 4.643477 5.799869 32 H 3.566557 4.097799 5.143500 4.854860 5.849975 33 O 2.949528 3.760734 4.294691 3.783217 5.212215 34 H 3.049247 3.458156 3.860911 3.219167 4.664630 35 C 4.073698 5.220324 6.172947 5.928208 7.100322 36 H 4.400538 5.518263 6.660953 6.558756 7.536068 37 H 5.018412 6.073443 6.935006 6.553566 7.844099 38 H 4.013947 5.347704 6.160504 5.943360 7.168514 6 7 8 9 10 6 C 0.000000 7 H 1.092991 0.000000 8 H 1.093960 1.749359 0.000000 9 C 3.217716 4.169834 2.953485 0.000000 10 H 3.672419 4.448538 3.385614 1.092141 0.000000 11 H 2.919926 3.862633 2.327084 1.088274 1.763354 12 H 4.160642 5.169687 3.893999 1.091517 1.771090 13 C 3.886666 4.652169 4.314479 2.496237 2.682214 14 H 4.220539 4.850511 4.560970 2.696788 2.420782 15 H 4.730782 5.592947 5.044685 2.748419 3.021256 16 H 4.099730 4.727447 4.759300 3.471313 3.688167 17 C 2.572416 3.503996 2.871464 3.396310 4.378951 18 C 1.527575 2.153865 2.174426 3.877827 4.627821 19 H 2.149790 2.457809 3.066175 4.549777 5.236339 20 H 2.172865 2.500562 2.508009 4.673538 5.432868 21 C 3.222841 4.173511 2.960824 3.416414 4.438335 22 H 3.749657 4.532606 3.481456 4.467985 5.456407 23 H 2.897666 3.823008 2.299136 2.939777 3.837042 24 H 4.127312 5.142238 3.851739 3.501279 4.567294 25 C 3.885023 4.648827 4.316932 4.767262 5.775504 26 H 4.174891 4.786305 4.544035 5.519353 6.517994 27 H 4.733979 5.593302 5.033455 4.987453 6.047277 28 H 4.117187 4.764787 4.775384 5.166940 6.093946 29 O 4.151028 5.180884 4.396822 2.960873 3.918075 30 H 4.835112 5.779090 5.262507 3.896062 4.745948 31 C 5.646593 6.449717 6.267195 5.106401 5.844199 32 H 6.086062 6.895011 6.672022 5.099293 5.689059 33 O 4.925763 5.577334 5.716484 5.120234 5.817674 34 H 4.723595 5.299545 5.569292 4.902046 5.445672 35 C 6.646690 7.468231 7.204794 6.174568 7.021231 36 H 7.156092 8.063216 7.583127 6.237394 7.091663 37 H 7.470007 8.217278 8.111754 7.119074 7.906685 38 H 6.384194 7.172576 6.933739 6.310269 7.241983 11 12 13 14 15 11 H 0.000000 12 H 1.771168 0.000000 13 C 3.468468 2.750954 0.000000 14 H 3.689435 3.076256 1.091432 0.000000 15 H 3.777787 2.553028 1.090107 1.761443 0.000000 16 H 4.347026 3.773872 1.092530 1.750361 1.785872 17 C 3.212086 3.734951 3.915471 4.767010 4.271785 18 C 3.594618 4.561348 4.288551 4.938809 4.962858 19 H 4.464570 5.216095 4.364561 5.049783 5.094371 20 H 4.181375 5.335474 5.357100 5.985093 5.997013 21 C 2.855646 3.594569 4.772650 5.512287 4.969019 22 H 3.809480 4.669681 5.789234 6.539874 6.016311 23 H 2.112984 3.287448 4.752803 5.305660 5.037130 24 H 3.092711 3.336553 4.851501 5.641088 4.803601 25 C 4.677896 4.915161 4.832638 5.816602 5.038962 26 H 5.252206 5.743505 5.797662 6.732545 6.074662 27 H 4.946113 4.894746 5.112296 6.144818 5.085780 28 H 5.252226 5.361580 4.694569 5.697502 4.957611 29 O 3.413176 2.667709 2.806579 3.818255 2.548476 30 H 4.463305 3.600534 3.016361 4.090909 2.660374 31 C 5.742378 4.894993 3.627716 4.660951 3.337886 32 H 5.894519 4.802894 3.332411 4.252444 2.846394 33 O 5.679518 5.191529 3.532072 4.525467 3.647994 34 H 5.561355 5.081255 2.981550 3.862012 3.261630 35 C 6.678660 5.839226 5.028096 6.081097 4.638046 36 H 6.747338 5.720813 5.310621 6.336607 4.723058 37 H 7.676488 6.809563 5.713178 6.720337 5.339747 38 H 6.651053 6.062710 5.446787 6.531801 5.198813 16 17 18 19 20 16 H 0.000000 17 C 4.107869 0.000000 18 C 4.327798 1.539851 0.000000 19 H 4.125719 2.155325 1.095296 0.000000 20 H 5.420358 2.136446 1.093175 1.757559 0.000000 21 C 5.238039 1.546340 2.555983 3.475465 2.672396 22 H 6.167381 2.157896 2.861588 3.735849 2.551743 23 H 5.358863 2.209762 2.762940 3.815922 2.878422 24 H 5.397685 2.183522 3.498121 4.310812 3.717047 25 C 4.784034 1.534269 2.509797 2.602117 2.800726 26 H 5.741926 2.140669 2.682619 2.801624 2.532154 27 H 5.153110 2.188059 3.475051 3.657316 3.755316 28 H 4.403113 2.179696 2.781171 2.429089 3.240109 29 O 3.169900 2.375353 3.664761 3.960173 4.482493 30 H 3.044541 3.040594 4.217853 4.235372 5.067812 31 C 3.226859 4.002221 4.936654 4.637508 5.793423 32 H 2.957452 4.712972 5.612572 5.354235 6.553021 33 O 2.875188 3.619831 4.180393 3.651016 5.050420 34 H 2.127365 3.925261 4.256616 3.689410 5.226485 35 C 4.704138 4.590419 5.687555 5.413874 6.362952 36 H 5.174273 4.991813 6.261873 6.147237 6.920793 37 H 5.233854 5.541076 6.506754 6.092165 7.183888 38 H 5.141494 4.157881 5.236103 4.965563 5.762893 21 22 23 24 25 21 C 0.000000 22 H 1.092153 0.000000 23 H 1.089179 1.762266 0.000000 24 H 1.091462 1.769118 1.773327 0.000000 25 C 2.500651 2.636184 3.469051 2.807343 0.000000 26 H 2.753474 2.441077 3.699498 3.229966 1.091648 27 H 2.695551 2.857396 3.753181 2.564758 1.090865 28 H 3.465052 3.677142 4.340012 3.777299 1.089677 29 O 2.969653 3.888963 3.496364 2.639591 2.814568 30 H 3.899980 4.701459 4.535436 3.586137 3.016555 31 C 5.102623 5.786587 5.799440 4.886128 3.611294 32 H 5.738554 6.537776 6.306668 5.458468 4.565487 33 O 4.991469 5.600785 5.650795 5.062814 3.248064 34 H 5.333186 6.032253 5.835834 5.484345 3.878297 35 C 5.503012 5.997803 6.371706 5.139742 3.759047 36 H 5.647045 6.177370 6.493961 5.082908 4.270773 37 H 6.544812 7.003502 7.415274 6.225086 4.633338 38 H 5.044181 5.366199 6.009190 4.761885 3.045169 26 27 28 29 30 26 H 0.000000 27 H 1.762395 0.000000 28 H 1.767002 1.783318 0.000000 29 O 3.851512 2.622591 3.062536 0.000000 30 H 4.103148 2.758118 2.911384 1.124498 0.000000 31 C 4.632919 3.433593 3.079168 2.533996 1.431536 32 H 5.621872 4.376081 4.088215 2.890320 1.879372 33 O 4.175916 3.473352 2.441116 2.931567 2.117446 34 H 4.799012 4.229659 3.110881 3.228535 2.551424 35 C 4.633529 3.259867 3.309434 3.289657 2.283080 36 H 5.151423 3.551355 4.060052 3.358096 2.480494 37 H 5.431929 4.218451 4.017537 4.311932 3.244819 38 H 3.773203 2.521755 2.634093 3.404576 2.614775 31 32 33 34 35 31 C 0.000000 32 H 1.090781 0.000000 33 O 1.330421 2.061759 0.000000 34 H 1.920153 2.194430 0.969384 0.000000 35 C 1.487683 2.234788 2.395368 3.226760 0.000000 36 H 2.132303 2.543177 3.294216 4.038773 1.089909 37 H 2.102344 2.615727 2.805315 3.551050 1.098568 38 H 2.147048 3.119547 2.599248 3.552547 1.089949 36 37 38 36 H 0.000000 37 H 1.769626 0.000000 38 H 1.788462 1.772052 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8870994 0.5403345 0.4486476 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1078.9606545933 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01346 SCF Done: E(RB3LYP) = -638.735065667 A.U. after 11 cycles Convg = 0.4380D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000216758 -0.000281185 0.000148492 2 6 -0.000035779 -0.000138422 -0.000140934 3 6 -0.000025216 0.000139774 -0.000012142 4 1 -0.000139238 0.000040268 0.000014309 5 1 -0.000006718 -0.000013974 -0.000031888 6 6 0.000010021 0.000028792 -0.000060106 7 1 -0.000026956 -0.000002637 0.000038151 8 1 0.000019091 0.000012606 0.000007524 9 6 0.000083491 0.000079745 -0.000046292 10 1 -0.000125124 -0.000105755 -0.000029851 11 1 0.000173768 0.000016091 0.000014794 12 1 -0.000023166 0.000137232 -0.000036137 13 6 0.000017565 -0.000025308 0.000409709 14 1 0.000016549 -0.000009478 -0.000137385 15 1 -0.000051352 0.000013547 0.000002066 16 1 -0.000346436 0.000379352 -0.000073454 17 6 -0.000139887 0.000004308 -0.000166809 18 6 -0.000059568 -0.000093861 0.000118805 19 1 0.000036995 -0.000062882 -0.000000722 20 1 -0.000044891 0.000005715 0.000042686 21 6 0.000191537 0.000094071 -0.000020103 22 1 0.000096146 0.000011830 0.000042067 23 1 -0.000033579 -0.000115447 -0.000036007 24 1 -0.000060403 0.000102139 0.000004597 25 6 -0.000010808 0.000144619 0.000118997 26 1 -0.000089011 0.000053785 -0.000221517 27 1 -0.000041196 -0.000123077 0.000049486 28 1 0.000150145 0.000252229 -0.000090036 29 8 -0.000146622 0.000348605 0.000124171 30 1 0.000058850 -0.000240605 -0.000077372 31 6 -0.000474666 -0.000038540 -0.000311154 32 1 0.000042150 0.000027955 0.000048313 33 8 0.000857705 -0.000571249 -0.000098600 34 1 -0.000087344 0.000001715 0.000391878 35 6 0.000062206 0.000042793 -0.000144725 36 1 -0.000014103 -0.000017775 0.000036071 37 1 -0.000046953 -0.000071281 -0.000006137 38 1 -0.000003961 -0.000025694 0.000129253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857705 RMS 0.000162553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002199192 RMS 0.000304186 Search for a saddle point. Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.03642 -0.00376 0.00162 0.00249 0.00359 Eigenvalues --- 0.00389 0.00511 0.00573 0.00861 0.00978 Eigenvalues --- 0.01101 0.01447 0.01718 0.02256 0.02434 Eigenvalues --- 0.03456 0.03629 0.03830 0.03835 0.03935 Eigenvalues --- 0.04043 0.04241 0.04302 0.04356 0.04372 Eigenvalues --- 0.04407 0.04482 0.04574 0.04587 0.04659 Eigenvalues --- 0.04679 0.04751 0.04777 0.04841 0.05601 Eigenvalues --- 0.05813 0.06019 0.06460 0.06764 0.07079 Eigenvalues --- 0.07388 0.07949 0.08222 0.08659 0.10184 Eigenvalues --- 0.10482 0.10941 0.11717 0.11828 0.11903 Eigenvalues --- 0.12181 0.12308 0.12558 0.12703 0.13885 Eigenvalues --- 0.14235 0.14427 0.14531 0.14644 0.14968 Eigenvalues --- 0.15195 0.15397 0.15451 0.15772 0.17274 Eigenvalues --- 0.17507 0.18144 0.18276 0.18879 0.20978 Eigenvalues --- 0.22527 0.23748 0.25486 0.26018 0.26214 Eigenvalues --- 0.26291 0.26687 0.27133 0.27659 0.29767 Eigenvalues --- 0.30493 0.31551 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33640 0.33660 0.33773 Eigenvalues --- 0.33861 0.33909 0.33921 0.33997 0.34028 Eigenvalues --- 0.34168 0.34217 0.34511 0.34670 0.34842 Eigenvalues --- 0.34968 0.38180 0.38356 0.38715 0.39101 Eigenvalues --- 0.43929 0.51929 0.542591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58832 -0.55152 0.16924 -0.13548 0.13388 D96 D100 D97 D12 D6 1 0.13101 -0.11842 0.11804 0.11530 -0.11330 RFO step: Lambda0=2.081105800D-08 Lambda=-3.77330416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03872044 RMS(Int)= 0.00074176 Iteration 2 RMS(Cart)= 0.00082128 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86462 -0.00071 0.00000 -0.00317 -0.00320 2.86142 R2 2.86212 0.00034 0.00000 -0.00147 -0.00149 2.86063 R3 2.45467 -0.00010 0.00000 -0.00064 -0.00064 2.45403 R4 2.91050 -0.00006 0.00000 0.00011 0.00010 2.91060 R5 2.92020 0.00010 0.00000 0.00012 0.00012 2.92032 R6 2.89964 -0.00011 0.00000 -0.00014 -0.00014 2.89950 R7 2.06939 0.00005 0.00000 0.00017 0.00017 2.06956 R8 2.06543 0.00001 0.00000 0.00009 0.00009 2.06552 R9 2.88664 -0.00006 0.00000 0.00076 0.00078 2.88741 R10 2.06545 0.00000 0.00000 0.00005 0.00005 2.06550 R11 2.06728 0.00001 0.00000 -0.00013 -0.00013 2.06716 R12 2.88670 0.00003 0.00000 0.00069 0.00071 2.88741 R13 2.06385 -0.00001 0.00000 0.00018 0.00018 2.06402 R14 2.05654 0.00008 0.00000 0.00014 0.00014 2.05668 R15 2.06267 0.00000 0.00000 0.00004 0.00004 2.06271 R16 2.06251 0.00002 0.00000 -0.00022 -0.00022 2.06228 R17 2.06000 0.00003 0.00000 -0.00002 -0.00002 2.05998 R18 2.06458 0.00008 0.00000 -0.00027 -0.00027 2.06431 R19 2.90990 -0.00002 0.00000 0.00052 0.00052 2.91042 R20 2.92216 0.00009 0.00000 0.00000 0.00000 2.92216 R21 2.89935 0.00009 0.00000 0.00037 0.00037 2.89971 R22 2.06981 -0.00001 0.00000 -0.00004 -0.00004 2.06977 R23 2.06580 -0.00001 0.00000 0.00007 0.00007 2.06587 R24 2.06387 0.00000 0.00000 0.00004 0.00004 2.06391 R25 2.05825 0.00001 0.00000 -0.00026 -0.00026 2.05799 R26 2.06256 0.00001 0.00000 0.00011 0.00011 2.06267 R27 2.06292 0.00002 0.00000 -0.00003 -0.00003 2.06289 R28 2.06144 0.00002 0.00000 0.00031 0.00031 2.06174 R29 2.05919 -0.00021 0.00000 -0.00027 -0.00027 2.05892 R30 2.12499 -0.00007 0.00000 0.00152 0.00152 2.12651 R31 2.70521 0.00003 0.00000 -0.00563 -0.00562 2.69959 R32 2.06128 -0.00003 0.00000 0.00002 0.00002 2.06130 R33 2.51413 0.00045 0.00000 0.00197 0.00197 2.51610 R34 2.81131 -0.00008 0.00000 0.00025 0.00025 2.81156 R35 1.83187 0.00008 0.00000 -0.00027 -0.00027 1.83160 R36 2.05963 -0.00003 0.00000 -0.00041 -0.00041 2.05922 R37 2.07599 0.00005 0.00000 0.00014 0.00014 2.07614 R38 2.05971 -0.00002 0.00000 0.00045 0.00045 2.06015 A1 2.17433 0.00009 0.00000 -0.00294 -0.00307 2.17126 A2 1.99941 -0.00020 0.00000 0.00159 0.00165 2.00106 A3 2.00662 0.00016 0.00000 0.00115 0.00121 2.00783 A4 1.89826 0.00002 0.00000 -0.00352 -0.00357 1.89469 A5 1.89902 0.00024 0.00000 0.00457 0.00458 1.90360 A6 1.90939 -0.00051 0.00000 -0.00303 -0.00301 1.90637 A7 1.95309 -0.00012 0.00000 0.00013 0.00015 1.95323 A8 1.91360 0.00006 0.00000 0.00082 0.00084 1.91443 A9 1.89013 0.00029 0.00000 0.00098 0.00096 1.89110 A10 1.89779 -0.00003 0.00000 -0.00040 -0.00039 1.89739 A11 1.87427 -0.00005 0.00000 0.00028 0.00030 1.87457 A12 1.98639 0.00005 0.00000 0.00020 0.00014 1.98654 A13 1.86437 0.00005 0.00000 0.00029 0.00029 1.86466 A14 1.89928 -0.00008 0.00000 0.00033 0.00033 1.89962 A15 1.93754 0.00007 0.00000 -0.00069 -0.00067 1.93688 A16 1.90948 0.00006 0.00000 -0.00145 -0.00144 1.90804 A17 1.93646 0.00002 0.00000 0.00000 0.00001 1.93647 A18 1.91517 -0.00013 0.00000 0.00352 0.00349 1.91866 A19 1.85428 -0.00001 0.00000 -0.00044 -0.00045 1.85384 A20 1.90998 -0.00003 0.00000 -0.00163 -0.00161 1.90836 A21 1.93736 0.00009 0.00000 -0.00022 -0.00022 1.93715 A22 1.89653 -0.00001 0.00000 -0.00133 -0.00133 1.89519 A23 1.96442 0.00003 0.00000 0.00042 0.00042 1.96484 A24 1.92823 0.00000 0.00000 0.00091 0.00091 1.92914 A25 1.88396 0.00000 0.00000 -0.00072 -0.00072 1.88323 A26 1.89194 -0.00001 0.00000 -0.00096 -0.00096 1.89098 A27 1.89699 -0.00001 0.00000 0.00158 0.00158 1.89857 A28 1.88829 0.00006 0.00000 -0.00041 -0.00041 1.88788 A29 1.95931 0.00003 0.00000 0.00045 0.00045 1.95976 A30 1.95601 -0.00041 0.00000 -0.00130 -0.00130 1.95470 A31 1.87957 0.00000 0.00000 0.00263 0.00263 1.88220 A32 1.85947 0.00032 0.00000 0.00115 0.00115 1.86062 A33 1.91661 0.00004 0.00000 -0.00226 -0.00226 1.91434 A34 1.89659 -0.00012 0.00000 -0.00240 -0.00244 1.89415 A35 1.90337 -0.00008 0.00000 0.00130 0.00131 1.90468 A36 1.90711 0.00029 0.00000 0.00075 0.00077 1.90788 A37 1.95177 0.00005 0.00000 0.00112 0.00113 1.95290 A38 1.91039 -0.00001 0.00000 -0.00028 -0.00026 1.91013 A39 1.89424 -0.00012 0.00000 -0.00046 -0.00048 1.89376 A40 1.98949 0.00005 0.00000 0.00133 0.00128 1.99078 A41 1.90209 -0.00001 0.00000 0.00029 0.00030 1.90239 A42 1.93602 -0.00003 0.00000 -0.00139 -0.00137 1.93465 A43 1.89502 -0.00003 0.00000 -0.00030 -0.00028 1.89474 A44 1.87183 0.00001 0.00000 -0.00011 -0.00010 1.87173 A45 1.86496 0.00001 0.00000 0.00012 0.00011 1.86507 A46 1.89393 -0.00002 0.00000 -0.00097 -0.00097 1.89296 A47 1.96881 -0.00002 0.00000 0.00063 0.00063 1.96943 A48 1.92959 0.00002 0.00000 -0.00012 -0.00012 1.92947 A49 1.88111 0.00002 0.00000 0.00018 0.00018 1.88129 A50 1.88891 0.00000 0.00000 -0.00040 -0.00040 1.88852 A51 1.89931 -0.00001 0.00000 0.00064 0.00064 1.89995 A52 1.88547 0.00002 0.00000 -0.00061 -0.00061 1.88487 A53 1.95145 -0.00004 0.00000 0.00067 0.00067 1.95212 A54 1.94098 0.00007 0.00000 -0.00014 -0.00014 1.94084 A55 1.87983 -0.00004 0.00000 0.00097 0.00097 1.88080 A56 1.88850 -0.00002 0.00000 -0.00081 -0.00081 1.88769 A57 1.91527 0.00001 0.00000 -0.00011 -0.00011 1.91515 A58 1.97608 -0.00048 0.00000 -0.00571 -0.00571 1.97038 A59 1.66474 0.00001 0.00000 0.00391 0.00391 1.66865 A60 1.74608 -0.00014 0.00000 -0.00287 -0.00288 1.74320 A61 1.79572 0.00008 0.00000 -0.00171 -0.00171 1.79401 A62 2.03176 -0.00039 0.00000 0.00014 0.00014 2.03190 A63 2.08324 0.00012 0.00000 0.00095 0.00095 2.08419 A64 2.03001 0.00029 0.00000 -0.00072 -0.00072 2.02929 A65 1.95938 0.00040 0.00000 0.00327 0.00327 1.96265 A66 1.93186 0.00003 0.00000 -0.00138 -0.00138 1.93049 A67 1.88166 -0.00003 0.00000 0.00035 0.00035 1.88201 A68 1.95270 -0.00003 0.00000 0.00078 0.00078 1.95348 A69 1.88356 -0.00003 0.00000 0.00132 0.00132 1.88488 A70 1.92439 0.00006 0.00000 0.00044 0.00044 1.92483 A71 1.88729 0.00000 0.00000 -0.00150 -0.00150 1.88579 A72 3.26786 0.00220 0.00000 0.01137 0.01137 3.27924 A73 3.54282 -0.00020 0.00000 -0.00816 -0.00816 3.53466 D1 0.67555 0.00008 0.00000 0.02559 0.02557 0.70112 D2 -1.45606 0.00006 0.00000 0.02478 0.02478 -1.43128 D3 2.76531 -0.00014 0.00000 0.02268 0.02269 2.78800 D4 -2.96364 0.00021 0.00000 0.02558 0.02557 -2.93807 D5 1.18793 0.00019 0.00000 0.02478 0.02478 1.21271 D6 -0.87388 -0.00001 0.00000 0.02268 0.02269 -0.85119 D7 -0.67376 0.00002 0.00000 -0.02241 -0.02240 -0.69616 D8 1.45789 -0.00005 0.00000 -0.02173 -0.02173 1.43617 D9 -2.75730 -0.00008 0.00000 -0.02109 -0.02108 -2.77839 D10 2.96724 -0.00002 0.00000 -0.02252 -0.02251 2.94473 D11 -1.18429 -0.00009 0.00000 -0.02183 -0.02184 -1.20612 D12 0.88370 -0.00012 0.00000 -0.02119 -0.02119 0.86251 D13 1.79907 -0.00211 0.00000 -0.00496 -0.00494 1.79413 D14 -1.79092 -0.00200 0.00000 -0.00620 -0.00622 -1.79714 D15 1.30748 -0.00026 0.00000 -0.00814 -0.00814 1.29934 D16 -2.96439 -0.00025 0.00000 -0.00786 -0.00785 -2.97224 D17 -0.81255 -0.00017 0.00000 -0.00840 -0.00838 -0.82093 D18 -2.87724 -0.00002 0.00000 -0.00470 -0.00470 -2.88194 D19 -0.86593 -0.00001 0.00000 -0.00441 -0.00441 -0.87034 D20 1.28591 0.00007 0.00000 -0.00495 -0.00494 1.28097 D21 -0.77966 0.00031 0.00000 -0.00283 -0.00283 -0.78249 D22 1.23165 0.00033 0.00000 -0.00254 -0.00254 1.22912 D23 -2.89969 0.00040 0.00000 -0.00308 -0.00307 -2.90276 D24 -3.06698 0.00025 0.00000 0.06267 0.06264 -3.00434 D25 1.13061 0.00024 0.00000 0.06420 0.06417 1.19478 D26 -0.99348 0.00023 0.00000 0.06122 0.06119 -0.93228 D27 1.11819 0.00014 0.00000 0.06394 0.06396 1.18215 D28 -0.96741 0.00013 0.00000 0.06547 0.06549 -0.90192 D29 -3.09149 0.00012 0.00000 0.06249 0.06251 -3.02898 D30 -0.99305 -0.00006 0.00000 0.06218 0.06218 -0.93087 D31 -3.07865 -0.00007 0.00000 0.06371 0.06371 -3.01494 D32 1.08045 -0.00008 0.00000 0.06073 0.06073 1.14118 D33 3.11277 0.00015 0.00000 0.04909 0.04911 -3.12131 D34 1.04115 0.00010 0.00000 0.04584 0.04586 1.08700 D35 -1.12546 0.00034 0.00000 0.04949 0.04951 -1.07595 D36 -1.09012 -0.00010 0.00000 0.04346 0.04344 -1.04667 D37 3.12145 -0.00015 0.00000 0.04021 0.04019 -3.12154 D38 0.95484 0.00009 0.00000 0.04386 0.04384 0.99868 D39 1.04541 -0.00002 0.00000 0.04475 0.04475 1.09017 D40 -1.02620 -0.00007 0.00000 0.04150 0.04150 -0.98470 D41 3.09037 0.00017 0.00000 0.04515 0.04515 3.13552 D42 3.12415 -0.00003 0.00000 -0.00857 -0.00859 3.11557 D43 -1.11876 0.00000 0.00000 -0.00999 -0.01000 -1.12876 D44 1.02849 0.00004 0.00000 -0.00784 -0.00786 1.02063 D45 1.00496 0.00004 0.00000 -0.00842 -0.00842 0.99654 D46 3.04523 0.00007 0.00000 -0.00984 -0.00983 3.03540 D47 -1.09071 0.00011 0.00000 -0.00769 -0.00769 -1.09840 D48 -1.04206 -0.00002 0.00000 -0.00858 -0.00859 -1.05064 D49 0.99822 0.00002 0.00000 -0.01000 -0.01000 0.98822 D50 -3.13772 0.00006 0.00000 -0.00785 -0.00786 3.13761 D51 -1.02890 0.00003 0.00000 0.01146 0.01146 -1.01743 D52 1.09088 0.00002 0.00000 0.01219 0.01218 1.10306 D53 3.13943 0.00001 0.00000 0.01169 0.01170 -3.13206 D54 -3.12426 0.00005 0.00000 0.01208 0.01209 -3.11218 D55 -1.00449 0.00004 0.00000 0.01281 0.01281 -0.99168 D56 1.04407 0.00003 0.00000 0.01232 0.01232 1.05639 D57 1.11782 0.00003 0.00000 0.01374 0.01374 1.13156 D58 -3.04559 0.00002 0.00000 0.01447 0.01447 -3.03113 D59 -0.99704 0.00001 0.00000 0.01398 0.01398 -0.98306 D60 0.81101 -0.00009 0.00000 0.00184 0.00182 0.81283 D61 -1.31267 -0.00009 0.00000 0.00079 0.00078 -1.31189 D62 2.96117 -0.00009 0.00000 0.00086 0.00085 2.96202 D63 -1.29094 0.00006 0.00000 0.00111 0.00110 -1.28985 D64 2.86855 0.00006 0.00000 0.00006 0.00006 2.86861 D65 0.85921 0.00006 0.00000 0.00013 0.00013 0.85934 D66 2.89250 0.00019 0.00000 0.00115 0.00115 2.89365 D67 0.76881 0.00019 0.00000 0.00010 0.00011 0.76892 D68 -1.24053 0.00019 0.00000 0.00018 0.00018 -1.24035 D69 2.96137 0.00021 0.00000 -0.01731 -0.01729 2.94408 D70 -1.23879 0.00021 0.00000 -0.01735 -0.01733 -1.25612 D71 0.89235 0.00021 0.00000 -0.01616 -0.01614 0.87620 D72 -1.22381 0.00003 0.00000 -0.01874 -0.01876 -1.24257 D73 0.85921 0.00004 0.00000 -0.01878 -0.01879 0.84042 D74 2.99035 0.00004 0.00000 -0.01759 -0.01761 2.97274 D75 0.88534 -0.00003 0.00000 -0.01869 -0.01869 0.86665 D76 2.96837 -0.00002 0.00000 -0.01873 -0.01873 2.94964 D77 -1.18368 -0.00002 0.00000 -0.01755 -0.01755 -1.20123 D78 3.05550 0.00017 0.00000 -0.02469 -0.02470 3.03080 D79 -1.16221 0.00011 0.00000 -0.02348 -0.02350 -1.18571 D80 0.98552 0.00015 0.00000 -0.02325 -0.02326 0.96226 D81 0.98051 0.00014 0.00000 -0.02205 -0.02204 0.95848 D82 3.04599 0.00008 0.00000 -0.02084 -0.02083 3.02516 D83 -1.08946 0.00012 0.00000 -0.02061 -0.02059 -1.11006 D84 -1.15401 0.00016 0.00000 -0.02296 -0.02296 -1.17697 D85 0.91147 0.00011 0.00000 -0.02175 -0.02175 0.88971 D86 3.05920 0.00014 0.00000 -0.02152 -0.02152 3.03768 D87 -1.91227 -0.00054 0.00000 0.00050 0.00051 -1.91177 D88 0.13405 -0.00110 0.00000 0.00005 0.00005 0.13410 D89 2.20795 -0.00067 0.00000 -0.00099 -0.00099 2.20696 D90 -1.54147 -0.00009 0.00000 -0.00289 -0.00288 -1.54436 D91 0.22489 -0.00027 0.00000 0.00010 0.00010 0.22499 D92 2.82374 -0.00020 0.00000 0.00108 0.00108 2.82481 D93 0.95704 0.00004 0.00000 0.04894 0.04894 1.00598 D94 3.01348 0.00000 0.00000 0.04997 0.04997 3.06345 D95 -1.19676 -0.00003 0.00000 0.04881 0.04881 -1.14795 D96 -0.85521 -0.00006 0.00000 0.04495 0.04495 -0.81026 D97 1.20123 -0.00010 0.00000 0.04598 0.04598 1.24720 D98 -3.00901 -0.00013 0.00000 0.04482 0.04482 -2.96419 D99 2.84587 0.00003 0.00000 0.04422 0.04422 2.89010 D100 -1.38087 -0.00001 0.00000 0.04525 0.04525 -1.33562 D101 0.69207 -0.00004 0.00000 0.04410 0.04410 0.73617 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.164219 0.001800 NO RMS Displacement 0.038714 0.001200 NO Predicted change in Energy=-2.691959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278598 -0.126904 -0.258595 2 6 0 2.402009 -1.140178 -0.195226 3 6 0 3.472325 -0.624740 0.785098 4 1 0 3.099975 -0.746694 1.807773 5 1 0 4.345835 -1.274349 0.686638 6 6 0 3.852507 0.839405 0.569728 7 1 0 4.593195 1.134487 1.317389 8 1 0 4.329096 0.980515 -0.404721 9 6 0 2.973826 -1.349478 -1.615568 10 1 0 3.683479 -2.179247 -1.586374 11 1 0 3.499835 -0.472351 -1.987674 12 1 0 2.176094 -1.604141 -2.315732 13 6 0 1.846150 -2.480303 0.304084 14 1 0 2.672486 -3.190704 0.362932 15 1 0 1.097088 -2.894437 -0.370979 16 1 0 1.430272 -2.401055 1.311096 17 6 0 1.479766 1.373380 -0.273263 18 6 0 2.614641 1.724566 0.706901 19 1 0 2.229903 1.643604 1.729179 20 1 0 2.868209 2.775697 0.545862 21 6 0 1.802682 1.827292 -1.715779 22 1 0 1.745874 2.917237 -1.756214 23 1 0 2.800818 1.533956 -2.037793 24 1 0 1.071985 1.421474 -2.417781 25 6 0 0.184985 2.063451 0.176091 26 1 0 0.386696 3.132398 0.267354 27 1 0 -0.616634 1.937079 -0.553141 28 1 0 -0.140829 1.695195 1.148368 29 8 0 0.206624 -0.543654 -0.861583 30 1 0 -0.615746 -0.826030 -0.147247 31 6 0 -1.398612 -1.094680 1.017111 32 1 0 -1.383216 -2.179876 0.907824 33 8 0 -0.601027 -0.582030 1.951904 34 1 0 0.041598 -1.226897 2.284475 35 6 0 -2.658221 -0.350752 0.745921 36 1 0 -3.110832 -0.689601 -0.185614 37 1 0 -3.359846 -0.568087 1.562931 38 1 0 -2.496410 0.726980 0.717393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514197 0.000000 3 C 2.479834 1.540224 0.000000 4 H 2.823373 2.157312 1.095163 0.000000 5 H 3.408524 2.138725 1.093025 1.757137 0.000000 6 C 2.871390 2.570573 1.527953 2.148202 2.173705 7 H 3.880900 3.501914 2.152803 2.451332 2.502304 8 H 3.248579 2.873133 2.174067 3.064167 2.505146 9 C 2.491959 1.545365 2.556745 3.478294 2.681083 10 H 3.429076 2.158037 2.843406 3.730003 2.534589 11 H 2.836008 2.205467 2.777093 3.826300 2.917338 12 H 2.686920 2.182393 3.500655 4.311851 3.718973 13 C 2.485400 1.534349 2.513750 2.615064 2.801624 14 H 3.422878 2.142278 2.720687 2.871149 2.564624 15 H 2.775755 2.193429 3.482785 3.656681 3.781216 16 H 2.767436 2.191595 2.757163 2.402395 3.187463 17 C 1.513782 2.678544 3.013786 3.383860 4.018237 18 C 2.478938 3.010947 2.502194 2.748562 3.462793 19 H 2.826822 3.388569 2.753232 2.544942 3.752134 20 H 3.405746 4.012559 3.461959 3.748784 4.313475 21 C 2.493377 3.387794 3.880019 4.552339 4.675404 22 H 3.424617 4.396569 4.688764 5.287721 5.504246 23 H 2.870740 3.271863 3.616573 4.480986 4.206682 24 H 2.665003 3.642907 4.495226 5.164204 5.255756 25 C 2.486482 3.913605 4.289973 4.365372 5.358566 26 H 3.419818 4.746617 4.889300 4.978165 5.938855 27 H 2.817568 4.325485 5.007333 5.156524 6.039571 28 H 2.704508 4.038639 4.309170 4.111016 5.400142 29 O 1.298616 2.370566 3.658269 3.941848 4.479282 30 H 2.022304 3.034441 4.197870 4.199402 5.051102 31 C 3.119531 3.989555 4.899051 4.580778 5.756749 32 H 3.558157 4.077452 5.099980 4.791964 5.804388 33 O 2.937080 3.733621 4.237389 3.707466 5.152829 34 H 3.034363 3.424614 3.792178 3.132333 4.591491 35 C 4.069116 5.207194 6.136791 5.868656 7.064937 36 H 4.425952 5.531232 6.654656 6.523111 7.530248 37 H 5.002775 6.051229 6.876540 6.466926 7.787439 38 H 3.991536 5.321058 6.120256 5.888987 7.128995 6 7 8 9 10 6 C 0.000000 7 H 1.093018 0.000000 8 H 1.093892 1.749033 0.000000 9 C 3.215401 4.170692 2.954958 0.000000 10 H 3.713436 4.498918 3.434709 1.092234 0.000000 11 H 2.895753 3.834163 2.303093 1.088347 1.763026 12 H 4.136079 5.151895 3.868827 1.091539 1.770570 13 C 3.887994 4.651855 4.317950 2.497095 2.653346 14 H 4.204401 4.827773 4.553319 2.719445 2.417633 15 H 4.734853 5.595139 5.046015 2.730942 2.945861 16 H 4.113080 4.743857 4.773073 3.471849 3.677156 17 C 2.574036 3.504380 2.879289 3.383482 4.381982 18 C 1.527953 2.153035 2.174551 3.869448 4.652019 19 H 2.150328 2.452330 3.065914 4.549648 5.264976 20 H 2.172243 2.502878 2.502095 4.658326 5.455508 21 C 3.225096 4.179359 2.969625 3.387253 4.427922 22 H 3.763682 4.553292 3.500066 4.442129 5.455026 23 H 2.896138 3.824844 2.304096 2.919314 3.843273 24 H 4.122537 5.141281 3.854300 3.455245 4.525078 25 C 3.886381 4.647348 4.322470 4.757705 5.774619 26 H 4.166665 4.773767 4.541454 5.506891 6.520633 27 H 4.736976 5.593331 5.039572 4.982129 6.041745 28 H 4.124795 4.770109 4.785716 5.158532 6.092244 29 O 4.153789 5.177458 4.418890 2.979136 3.910115 30 H 4.822137 5.755158 5.270802 3.913437 4.731344 31 C 5.613830 6.400086 6.255772 5.110199 5.812234 32 H 6.053359 6.846184 6.658931 5.103027 5.647337 33 O 4.874921 5.507175 5.683427 5.108366 5.781653 34 H 4.661866 5.218087 5.521511 4.880914 5.399420 35 C 6.620959 7.423984 7.205473 6.188217 7.000011 36 H 7.169135 8.058433 7.628226 6.285163 7.095339 37 H 7.415222 8.136947 8.086387 7.129434 7.881775 38 H 6.351629 7.126608 6.921774 6.299037 7.207255 11 12 13 14 15 11 H 0.000000 12 H 1.772246 0.000000 13 C 3.466800 2.782078 0.000000 14 H 3.687723 3.152591 1.091313 0.000000 15 H 3.775367 2.571222 1.090096 1.763031 0.000000 16 H 4.345673 3.787506 1.092386 1.750902 1.784325 17 C 3.229026 3.677252 3.913879 4.760062 4.286054 18 C 3.587583 4.517623 4.293456 4.927630 4.979958 19 H 4.461501 5.187682 4.380043 5.043119 5.127158 20 H 4.167442 5.277378 5.359907 5.972413 6.010648 21 C 2.870995 3.503442 4.757847 5.500716 4.959947 22 H 3.823515 4.576135 5.778264 6.531182 6.009606 23 H 2.125183 3.211725 4.744476 5.301166 5.029078 24 H 3.109022 3.222393 4.819932 5.618376 4.776727 25 C 4.701107 4.860548 4.839582 5.816246 5.070687 26 H 5.269820 5.684107 5.799463 6.724254 6.102038 27 H 4.980819 4.842138 5.129659 6.160492 5.129676 28 H 5.271380 5.315424 4.700605 5.692421 4.990549 29 O 3.481149 2.667957 2.792388 3.819265 2.561210 30 H 4.522197 3.619690 3.000208 4.082210 2.694841 31 C 5.780208 4.913850 3.599561 4.625484 3.375565 32 H 5.928215 4.836473 3.299024 4.215139 2.880597 33 O 5.687651 5.193248 3.508194 4.477265 3.691424 34 H 5.547973 5.085301 2.957935 3.804003 3.308501 35 C 6.738618 5.857927 5.001956 6.052144 4.671204 36 H 6.855329 5.772814 5.293211 6.324807 4.754183 37 H 7.724712 6.838426 5.687148 6.686340 5.386666 38 H 6.686609 6.038731 5.414362 6.495489 5.216555 16 17 18 19 20 16 H 0.000000 17 C 4.093776 0.000000 18 C 4.334574 1.540128 0.000000 19 H 4.144088 2.155342 1.095276 0.000000 20 H 5.426970 2.136640 1.093209 1.757643 0.000000 21 C 5.213403 1.546338 2.557188 3.476204 2.673918 22 H 6.147538 2.157186 2.871264 3.742244 2.564999 23 H 5.345817 2.210096 2.757597 3.811567 2.867357 24 H 5.352067 2.183472 3.497898 4.311309 3.720687 25 C 4.771874 1.534463 2.509947 2.601930 2.800663 26 H 5.726914 2.140377 2.671878 2.784035 2.522441 27 H 5.146320 2.188831 3.474767 3.660312 3.749028 28 H 4.390228 2.179662 2.790765 2.441387 3.253430 29 O 3.109306 2.375296 3.661081 3.948392 4.481409 30 H 2.965411 3.040469 4.203630 4.209249 5.058732 31 C 3.129797 4.005178 4.914324 4.601234 5.779935 32 H 2.850836 4.713519 5.591771 5.324308 6.539368 33 O 2.801011 3.620041 4.148607 3.607938 5.028606 34 H 2.062651 3.920688 4.221425 3.651960 5.199353 35 C 4.608572 4.597206 5.666704 5.370103 6.352647 36 H 5.078469 5.033604 6.277406 6.134634 6.949265 37 H 5.135019 5.528359 6.456279 6.013693 7.141707 38 H 5.055286 4.148398 5.207507 4.919547 5.745067 21 22 23 24 25 21 C 0.000000 22 H 1.092174 0.000000 23 H 1.089042 1.762289 0.000000 24 H 1.091519 1.768927 1.773670 0.000000 25 C 2.500378 2.626620 3.467597 2.815506 0.000000 26 H 2.764260 2.447138 3.700905 3.256812 1.091634 27 H 2.686424 2.826577 3.747756 2.567910 1.091028 28 H 3.463816 3.672823 4.339459 3.776672 1.089536 29 O 2.983025 3.891969 3.525588 2.651854 2.806106 30 H 3.917805 4.709360 4.562521 3.613175 3.015761 31 C 5.123953 5.802982 5.820427 4.922739 3.631650 32 H 5.752446 6.547432 6.322606 5.482461 4.582631 33 O 5.003453 5.612749 5.653992 5.089906 3.281751 34 H 5.332121 6.033703 5.823882 5.494249 3.910528 35 C 5.541074 6.027975 6.411106 5.202329 3.773181 36 H 5.728768 6.250093 6.581973 5.189910 4.309586 37 H 6.568065 7.016593 7.438923 6.280569 4.627541 38 H 5.060949 5.377074 6.025187 4.800529 3.044509 26 27 28 29 30 26 H 0.000000 27 H 1.763141 0.000000 28 H 1.766358 1.783264 0.000000 29 O 3.849712 2.631906 3.028708 0.000000 30 H 4.104379 2.792762 2.874150 1.125302 0.000000 31 C 4.649478 3.502677 3.063111 2.531779 1.428560 32 H 5.635871 4.435244 4.076465 2.887146 1.880182 33 O 4.196460 3.552661 2.458293 2.927368 2.113336 34 H 4.815737 4.300707 3.140484 3.223621 2.550699 35 C 4.651115 3.330137 3.268810 3.290687 2.279329 36 H 5.200534 3.640818 4.035800 3.388769 2.499108 37 H 5.422977 4.275375 3.956814 4.312606 3.243660 38 H 3.781649 2.571411 2.583010 3.378472 2.587729 31 32 33 34 35 31 C 0.000000 32 H 1.090794 0.000000 33 O 1.331461 2.062774 0.000000 34 H 1.922991 2.198506 0.969239 0.000000 35 C 1.487813 2.235519 2.395815 3.228590 0.000000 36 H 2.131275 2.530056 3.298435 4.040772 1.089694 37 H 2.102774 2.633267 2.786140 3.538993 1.098644 38 H 2.147891 3.118538 2.613427 3.565791 1.090185 36 37 38 36 H 0.000000 37 H 1.770362 0.000000 38 H 1.788754 1.771343 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8852756 0.5424255 0.4508297 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1079.7288082004 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01345 SCF Done: E(RB3LYP) = -638.735004022 A.U. after 11 cycles Convg = 0.6762D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000057073 0.000166458 -0.000868903 2 6 0.000056448 -0.000061193 0.000314331 3 6 0.000055872 0.000059651 0.000053811 4 1 0.000087497 -0.000002202 -0.000050362 5 1 0.000025029 0.000042892 -0.000036526 6 6 -0.000034216 0.000020789 0.000034207 7 1 0.000029175 0.000013073 -0.000033738 8 1 -0.000043590 -0.000043200 -0.000043851 9 6 -0.000007593 -0.000106203 -0.000040330 10 1 0.000042578 0.000046785 0.000010314 11 1 0.000017582 0.000118567 -0.000035054 12 1 0.000029506 -0.000050326 -0.000003271 13 6 0.000086588 -0.000030087 0.000154553 14 1 -0.000053276 -0.000068478 -0.000160781 15 1 -0.000139874 0.000088004 0.000122266 16 1 0.000171104 -0.000045080 0.000032039 17 6 0.000042677 0.000136522 0.000265319 18 6 -0.000028591 -0.000045885 0.000090769 19 1 -0.000015488 -0.000117098 -0.000030042 20 1 -0.000014798 0.000009609 0.000107560 21 6 0.000098535 0.000134551 0.000002955 22 1 0.000162564 0.000015842 0.000057777 23 1 -0.000043959 -0.000197619 -0.000101919 24 1 -0.000054107 0.000137107 0.000008848 25 6 -0.000109296 -0.000140416 -0.000050233 26 1 -0.000128501 0.000042132 -0.000263261 27 1 -0.000060212 -0.000272077 0.000199632 28 1 0.000154224 0.000260858 0.000187456 29 8 0.000168613 0.000386011 0.000507419 30 1 -0.000406092 -0.000710195 -0.000409227 31 6 -0.000028760 0.000291053 0.000059441 32 1 0.000017428 -0.000007212 0.000091458 33 8 0.000300895 0.000127918 -0.000622801 34 1 -0.000380703 -0.000150851 0.000337143 35 6 -0.000085973 -0.000060825 0.000136509 36 1 0.000164151 0.000110097 -0.000081709 37 1 -0.000040356 -0.000057878 -0.000108907 38 1 -0.000092157 -0.000041095 0.000167111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868903 RMS 0.000187417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002188676 RMS 0.000200530 Search for a saddle point. Step number 25 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.03643 -0.00003 0.00128 0.00279 0.00372 Eigenvalues --- 0.00446 0.00512 0.00572 0.00808 0.00947 Eigenvalues --- 0.01059 0.01221 0.01619 0.02257 0.02411 Eigenvalues --- 0.03450 0.03620 0.03830 0.03835 0.03935 Eigenvalues --- 0.04041 0.04240 0.04297 0.04356 0.04372 Eigenvalues --- 0.04407 0.04479 0.04574 0.04587 0.04657 Eigenvalues --- 0.04679 0.04752 0.04773 0.04837 0.05585 Eigenvalues --- 0.05813 0.05996 0.06460 0.06762 0.07079 Eigenvalues --- 0.07388 0.07946 0.08222 0.08659 0.10181 Eigenvalues --- 0.10481 0.10942 0.11716 0.11829 0.11902 Eigenvalues --- 0.12181 0.12308 0.12554 0.12701 0.13882 Eigenvalues --- 0.14235 0.14427 0.14531 0.14642 0.14962 Eigenvalues --- 0.15194 0.15397 0.15446 0.15746 0.17270 Eigenvalues --- 0.17486 0.18141 0.18257 0.18868 0.20977 Eigenvalues --- 0.22522 0.23703 0.25056 0.26006 0.26201 Eigenvalues --- 0.26290 0.26567 0.26944 0.27656 0.29709 Eigenvalues --- 0.30438 0.31541 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33639 0.33660 0.33769 Eigenvalues --- 0.33857 0.33908 0.33920 0.33997 0.34028 Eigenvalues --- 0.34150 0.34217 0.34509 0.34670 0.34836 Eigenvalues --- 0.34967 0.38096 0.38294 0.38530 0.38991 Eigenvalues --- 0.43935 0.51924 0.542691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58944 -0.55224 0.16945 -0.14031 0.13198 D96 D100 D12 D6 D91 1 0.12702 -0.12320 0.11547 -0.11450 -0.11386 RFO step: Lambda0=1.767846300D-06 Lambda=-3.43838241D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.02671024 RMS(Int)= 0.00054160 Iteration 2 RMS(Cart)= 0.00058777 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 0.00028 0.00000 0.00148 0.00147 2.86289 R2 2.86063 0.00000 0.00000 0.00054 0.00054 2.86117 R3 2.45403 0.00028 0.00000 0.00075 0.00075 2.45478 R4 2.91060 0.00003 0.00000 0.00051 0.00050 2.91110 R5 2.92032 0.00009 0.00000 -0.00004 -0.00004 2.92028 R6 2.89950 0.00008 0.00000 0.00053 0.00053 2.90003 R7 2.06956 -0.00008 0.00000 -0.00006 -0.00006 2.06949 R8 2.06552 0.00000 0.00000 0.00005 0.00005 2.06557 R9 2.88741 -0.00007 0.00000 -0.00004 -0.00003 2.88738 R10 2.06550 0.00000 0.00000 0.00001 0.00001 2.06552 R11 2.06716 0.00002 0.00000 0.00000 0.00000 2.06715 R12 2.88741 0.00000 0.00000 -0.00052 -0.00052 2.88690 R13 2.06402 -0.00001 0.00000 -0.00008 -0.00008 2.06395 R14 2.05668 0.00011 0.00000 0.00030 0.00030 2.05698 R15 2.06271 0.00000 0.00000 -0.00004 -0.00004 2.06267 R16 2.06228 -0.00001 0.00000 -0.00002 -0.00002 2.06226 R17 2.05998 -0.00001 0.00000 0.00017 0.00017 2.06016 R18 2.06431 -0.00003 0.00000 -0.00035 -0.00035 2.06396 R19 2.91042 0.00005 0.00000 -0.00058 -0.00058 2.90984 R20 2.92216 0.00010 0.00000 -0.00041 -0.00041 2.92174 R21 2.89971 0.00008 0.00000 -0.00065 -0.00065 2.89906 R22 2.06977 -0.00002 0.00000 -0.00004 -0.00004 2.06973 R23 2.06587 -0.00001 0.00000 -0.00012 -0.00012 2.06575 R24 2.06391 0.00000 0.00000 -0.00006 -0.00006 2.06385 R25 2.05799 0.00005 0.00000 -0.00036 -0.00036 2.05763 R26 2.06267 -0.00002 0.00000 0.00019 0.00019 2.06286 R27 2.06289 0.00000 0.00000 0.00003 0.00003 2.06292 R28 2.06174 -0.00006 0.00000 -0.00041 -0.00041 2.06133 R29 2.05892 0.00003 0.00000 0.00033 0.00033 2.05925 R30 2.12651 0.00027 0.00000 -0.00291 -0.00291 2.12360 R31 2.69959 0.00005 0.00000 0.00761 0.00761 2.70720 R32 2.06130 -0.00001 0.00000 -0.00012 -0.00012 2.06119 R33 2.51610 -0.00025 0.00000 -0.00091 -0.00091 2.51519 R34 2.81156 0.00001 0.00000 -0.00038 -0.00038 2.81118 R35 1.83160 -0.00004 0.00000 -0.00005 -0.00005 1.83155 R36 2.05922 -0.00004 0.00000 0.00043 0.00043 2.05966 R37 2.07614 -0.00004 0.00000 0.00020 0.00020 2.07633 R38 2.06015 -0.00005 0.00000 -0.00060 -0.00060 2.05955 A1 2.17126 -0.00013 0.00000 0.00223 0.00218 2.17345 A2 2.00106 0.00010 0.00000 -0.00063 -0.00062 2.00044 A3 2.00783 -0.00003 0.00000 0.00041 0.00042 2.00825 A4 1.89469 0.00010 0.00000 0.00217 0.00215 1.89684 A5 1.90360 -0.00014 0.00000 -0.00038 -0.00038 1.90322 A6 1.90637 0.00007 0.00000 -0.00100 -0.00100 1.90538 A7 1.95323 -0.00006 0.00000 -0.00083 -0.00082 1.95241 A8 1.91443 -0.00007 0.00000 -0.00113 -0.00112 1.91332 A9 1.89110 0.00010 0.00000 0.00114 0.00114 1.89223 A10 1.89739 0.00004 0.00000 -0.00051 -0.00051 1.89689 A11 1.87457 0.00002 0.00000 -0.00047 -0.00045 1.87412 A12 1.98654 -0.00003 0.00000 0.00147 0.00144 1.98798 A13 1.86466 0.00000 0.00000 0.00011 0.00011 1.86477 A14 1.89962 -0.00001 0.00000 -0.00087 -0.00086 1.89876 A15 1.93688 -0.00001 0.00000 0.00018 0.00019 1.93707 A16 1.90804 -0.00005 0.00000 -0.00016 -0.00015 1.90789 A17 1.93647 0.00000 0.00000 0.00087 0.00088 1.93735 A18 1.91866 0.00006 0.00000 -0.00246 -0.00248 1.91618 A19 1.85384 0.00001 0.00000 0.00043 0.00042 1.85426 A20 1.90836 0.00002 0.00000 0.00092 0.00093 1.90929 A21 1.93715 -0.00004 0.00000 0.00052 0.00052 1.93767 A22 1.89519 0.00000 0.00000 0.00033 0.00033 1.89552 A23 1.96484 -0.00004 0.00000 -0.00083 -0.00083 1.96401 A24 1.92914 0.00004 0.00000 0.00071 0.00071 1.92986 A25 1.88323 0.00001 0.00000 -0.00043 -0.00043 1.88280 A26 1.89098 -0.00001 0.00000 0.00004 0.00004 1.89102 A27 1.89857 0.00000 0.00000 0.00018 0.00018 1.89875 A28 1.88788 0.00005 0.00000 0.00096 0.00096 1.88883 A29 1.95976 0.00003 0.00000 -0.00029 -0.00029 1.95947 A30 1.95470 -0.00002 0.00000 -0.00135 -0.00135 1.95335 A31 1.88220 -0.00002 0.00000 -0.00153 -0.00153 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0.00056 1.88908 A51 1.89995 -0.00005 0.00000 -0.00118 -0.00118 1.89877 A52 1.88487 0.00006 0.00000 0.00110 0.00110 1.88597 A53 1.95212 0.00000 0.00000 -0.00085 -0.00085 1.95127 A54 1.94084 0.00003 0.00000 0.00046 0.00046 1.94130 A55 1.88080 -0.00002 0.00000 -0.00142 -0.00142 1.87938 A56 1.88769 -0.00006 0.00000 0.00125 0.00125 1.88894 A57 1.91515 -0.00002 0.00000 -0.00051 -0.00051 1.91465 A58 1.97038 0.00219 0.00000 0.00209 0.00209 1.97247 A59 1.66865 0.00004 0.00000 -0.00246 -0.00246 1.66619 A60 1.74320 0.00014 0.00000 0.00169 0.00169 1.74489 A61 1.79401 -0.00012 0.00000 -0.00013 -0.00013 1.79387 A62 2.03190 -0.00002 0.00000 -0.00012 -0.00012 2.03178 A63 2.08419 -0.00005 0.00000 -0.00057 -0.00056 2.08363 A64 2.02929 0.00004 0.00000 0.00117 0.00117 2.03046 A65 1.96265 -0.00006 0.00000 0.00076 0.00076 1.96341 A66 1.93049 -0.00010 0.00000 0.00237 0.00237 1.93286 A67 1.88201 0.00007 0.00000 -0.00168 -0.00168 1.88033 A68 1.95348 0.00007 0.00000 -0.00113 -0.00113 1.95235 A69 1.88488 0.00003 0.00000 -0.00294 -0.00294 1.88194 A70 1.92483 0.00000 0.00000 0.00143 0.00143 1.92626 A71 1.88579 -0.00007 0.00000 0.00176 0.00176 1.88755 A72 3.27924 -0.00119 0.00000 -0.02386 -0.02386 3.25537 A73 3.53466 -0.00014 0.00000 0.01111 0.01111 3.54578 D1 0.70112 -0.00016 0.00000 -0.01451 -0.01451 0.68661 D2 -1.43128 -0.00006 0.00000 -0.01460 -0.01461 -1.44589 D3 2.78800 -0.00014 0.00000 -0.01518 -0.01518 2.77282 D4 -2.93807 -0.00030 0.00000 -0.00998 -0.00998 -2.94804 D5 1.21271 -0.00020 0.00000 -0.01007 -0.01007 1.20264 D6 -0.85119 -0.00028 0.00000 -0.01065 -0.01065 -0.86183 D7 -0.69616 0.00010 0.00000 0.00535 0.00536 -0.69080 D8 1.43617 0.00003 0.00000 0.00423 0.00423 1.44040 D9 -2.77839 0.00008 0.00000 0.00453 0.00454 -2.77385 D10 2.94473 0.00021 0.00000 0.00106 0.00107 2.94580 D11 -1.20612 0.00014 0.00000 -0.00006 -0.00006 -1.20619 D12 0.86251 0.00019 0.00000 0.00025 0.00024 0.86275 D13 1.79413 0.00035 0.00000 -0.01238 -0.01237 1.78176 D14 -1.79714 0.00019 0.00000 -0.00771 -0.00772 -1.80485 D15 1.29934 0.00009 0.00000 0.01016 0.01015 1.30950 D16 -2.97224 0.00012 0.00000 0.00979 0.00979 -2.96245 D17 -0.82093 0.00010 0.00000 0.01066 0.01066 -0.81026 D18 -2.88194 -0.00005 0.00000 0.01060 0.01060 -2.87135 D19 -0.87034 -0.00003 0.00000 0.01023 0.01023 -0.86011 D20 1.28097 -0.00005 0.00000 0.01110 0.01110 1.29208 D21 -0.78249 -0.00001 0.00000 0.01074 0.01074 -0.77175 D22 1.22912 0.00002 0.00000 0.01037 0.01037 1.23949 D23 -2.90276 0.00000 0.00000 0.01124 0.01125 -2.89151 D24 -3.00434 -0.00006 0.00000 0.00650 0.00649 -2.99785 D25 1.19478 -0.00005 0.00000 0.00733 0.00732 1.20211 D26 -0.93228 -0.00005 0.00000 0.00717 0.00716 -0.92512 D27 1.18215 -0.00006 0.00000 0.00457 0.00458 1.18673 D28 -0.90192 -0.00004 0.00000 0.00540 0.00541 -0.89651 D29 -3.02898 -0.00005 0.00000 0.00524 0.00525 -3.02374 D30 -0.93087 0.00000 0.00000 0.00573 0.00573 -0.92514 D31 -3.01494 0.00001 0.00000 0.00657 0.00657 -3.00837 D32 1.14118 0.00001 0.00000 0.00640 0.00640 1.14758 D33 -3.12131 -0.00018 0.00000 -0.02134 -0.02133 3.14055 D34 1.08700 -0.00020 0.00000 -0.01989 -0.01988 1.06712 D35 -1.07595 -0.00018 0.00000 -0.01952 -0.01951 -1.09547 D36 -1.04667 -0.00006 0.00000 -0.01997 -0.01998 -1.06665 D37 -3.12154 -0.00008 0.00000 -0.01853 -0.01853 -3.14008 D38 0.99868 -0.00006 0.00000 -0.01816 -0.01817 0.98052 D39 1.09017 -0.00011 0.00000 -0.02096 -0.02097 1.06920 D40 -0.98470 -0.00013 0.00000 -0.01952 -0.01952 -1.00422 D41 3.13552 -0.00011 0.00000 -0.01915 -0.01915 3.11637 D42 3.11557 0.00001 0.00000 0.00028 0.00027 3.11584 D43 -1.12876 0.00000 0.00000 0.00121 0.00121 -1.12755 D44 1.02063 -0.00002 0.00000 0.00076 0.00074 1.02138 D45 0.99654 -0.00001 0.00000 0.00058 0.00058 0.99712 D46 3.03540 -0.00002 0.00000 0.00151 0.00152 3.03691 D47 -1.09840 -0.00004 0.00000 0.00106 0.00105 -1.09734 D48 -1.05064 0.00001 0.00000 0.00086 0.00086 -1.04979 D49 0.98822 0.00000 0.00000 0.00179 0.00179 0.99001 D50 3.13761 -0.00002 0.00000 0.00134 0.00133 3.13894 D51 -1.01743 -0.00007 0.00000 -0.01113 -0.01113 -1.02857 D52 1.10306 -0.00005 0.00000 -0.01390 -0.01390 1.08916 D53 -3.13206 -0.00005 0.00000 -0.01320 -0.01320 3.13793 D54 -3.11218 -0.00006 0.00000 -0.01000 -0.01000 -3.12217 D55 -0.99168 -0.00004 0.00000 -0.01276 -0.01277 -1.00444 D56 1.05639 -0.00004 0.00000 -0.01207 -0.01206 1.04432 D57 1.13156 -0.00006 0.00000 -0.01138 -0.01139 1.12017 D58 -3.03113 -0.00005 0.00000 -0.01415 -0.01415 -3.04528 D59 -0.98306 -0.00004 0.00000 -0.01345 -0.01345 -0.99651 D60 0.81283 0.00005 0.00000 0.00815 0.00814 0.82097 D61 -1.31189 0.00004 0.00000 0.01115 0.01115 -1.30074 D62 2.96202 0.00002 0.00000 0.01042 0.01042 2.97244 D63 -1.28985 0.00012 0.00000 0.01018 0.01018 -1.27967 D64 2.86861 0.00010 0.00000 0.01318 0.01318 2.88180 D65 0.85934 0.00008 0.00000 0.01246 0.01245 0.87179 D66 2.89365 0.00002 0.00000 0.00913 0.00913 2.90277 D67 0.76892 0.00001 0.00000 0.01213 0.01214 0.78106 D68 -1.24035 -0.00001 0.00000 0.01141 0.01141 -1.22895 D69 2.94408 0.00010 0.00000 0.05232 0.05233 2.99641 D70 -1.25612 0.00011 0.00000 0.05362 0.05363 -1.20248 D71 0.87620 0.00008 0.00000 0.05179 0.05179 0.92800 D72 -1.24257 0.00011 0.00000 0.05008 0.05007 -1.19250 D73 0.84042 0.00012 0.00000 0.05138 0.05137 0.89179 D74 2.97274 0.00009 0.00000 0.04954 0.04953 3.02227 D75 0.86665 0.00014 0.00000 0.05147 0.05147 0.91811 D76 2.94964 0.00016 0.00000 0.05277 0.05277 3.00240 D77 -1.20123 0.00013 0.00000 0.05093 0.05093 -1.15030 D78 3.03080 0.00023 0.00000 0.05313 0.05312 3.08392 D79 -1.18571 0.00025 0.00000 0.05159 0.05159 -1.13412 D80 0.96226 0.00025 0.00000 0.05065 0.05065 1.01291 D81 0.95848 0.00018 0.00000 0.05368 0.05369 1.01217 D82 3.02516 0.00020 0.00000 0.05215 0.05215 3.07731 D83 -1.11006 0.00020 0.00000 0.05121 0.05121 -1.05884 D84 -1.17697 0.00019 0.00000 0.05264 0.05264 -1.12433 D85 0.88971 0.00021 0.00000 0.05110 0.05110 0.94082 D86 3.03768 0.00021 0.00000 0.05017 0.05017 3.08785 D87 -1.91177 -0.00001 0.00000 0.00794 0.00793 -1.90384 D88 0.13410 0.00008 0.00000 0.00911 0.00912 0.14322 D89 2.20696 0.00008 0.00000 0.00874 0.00874 2.21570 D90 -1.54436 -0.00035 0.00000 -0.02123 -0.02123 -1.56558 D91 0.22499 -0.00024 0.00000 -0.02317 -0.02317 0.20182 D92 2.82481 -0.00031 0.00000 -0.02249 -0.02249 2.80233 D93 1.00598 -0.00018 0.00000 -0.05828 -0.05828 0.94770 D94 3.06345 -0.00015 0.00000 -0.06149 -0.06149 3.00196 D95 -1.14795 -0.00015 0.00000 -0.06106 -0.06106 -1.20900 D96 -0.81026 -0.00012 0.00000 -0.05502 -0.05502 -0.86528 D97 1.24720 -0.00010 0.00000 -0.05823 -0.05823 1.18897 D98 -2.96419 -0.00010 0.00000 -0.05779 -0.05779 -3.02198 D99 2.89010 -0.00006 0.00000 -0.05589 -0.05589 2.83421 D100 -1.33562 -0.00004 0.00000 -0.05910 -0.05910 -1.39472 D101 0.73617 -0.00004 0.00000 -0.05867 -0.05867 0.67750 Item Value Threshold Converged? Maximum Force 0.002189 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.120086 0.001800 NO RMS Displacement 0.026751 0.001200 NO Predicted change in Energy=-1.840358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.282590 -0.127325 -0.257298 2 6 0 2.406954 -1.140774 -0.195051 3 6 0 3.486542 -0.621141 0.773236 4 1 0 3.126434 -0.746047 1.799895 5 1 0 4.361524 -1.267037 0.663723 6 6 0 3.858193 0.845043 0.556983 7 1 0 4.606496 1.141191 1.296605 8 1 0 4.321844 0.991549 -0.422895 9 6 0 2.967724 -1.359918 -1.618287 10 1 0 3.672611 -2.193737 -1.590528 11 1 0 3.497030 -0.487387 -1.996936 12 1 0 2.164130 -1.612312 -2.312509 13 6 0 1.853429 -2.476617 0.318973 14 1 0 2.674582 -3.194411 0.356644 15 1 0 1.084609 -2.885149 -0.337173 16 1 0 1.463490 -2.392196 1.335693 17 6 0 1.479776 1.373820 -0.266140 18 6 0 2.616721 1.721636 0.712344 19 1 0 2.237859 1.623449 1.735286 20 1 0 2.862035 2.776644 0.564863 21 6 0 1.798533 1.832976 -1.707687 22 1 0 1.791842 2.924803 -1.732929 23 1 0 2.775508 1.497706 -2.052238 24 1 0 1.037598 1.470573 -2.401423 25 6 0 0.185205 2.059915 0.188697 26 1 0 0.369015 3.135134 0.231321 27 1 0 -0.631408 1.891035 -0.514505 28 1 0 -0.110669 1.725019 1.182563 29 8 0 0.210328 -0.545072 -0.859939 30 1 0 -0.607180 -0.840381 -0.147681 31 6 0 -1.404596 -1.091274 1.015713 32 1 0 -1.388459 -2.177715 0.920407 33 8 0 -0.617267 -0.567336 1.952253 34 1 0 0.007910 -1.213080 2.314938 35 6 0 -2.660629 -0.351188 0.719661 36 1 0 -3.074349 -0.661169 -0.239861 37 1 0 -3.391374 -0.606704 1.499384 38 1 0 -2.509406 0.728005 0.736667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514975 0.000000 3 C 2.482592 1.540490 0.000000 4 H 2.831011 2.157144 1.095129 0.000000 5 H 3.409848 2.138639 1.093054 1.757204 0.000000 6 C 2.870938 2.571987 1.527935 2.147527 2.173849 7 H 3.882280 3.502911 2.152679 2.450623 2.502021 8 H 3.242895 2.874981 2.174679 3.064154 2.506695 9 C 2.492239 1.545343 2.556237 3.476492 2.675607 10 H 3.429251 2.158234 2.845182 3.726806 2.532789 11 H 2.838966 2.204987 2.773420 3.823634 2.904189 12 H 2.684435 2.182874 3.500431 4.311417 3.715604 13 C 2.485381 1.534630 2.513206 2.609318 2.805794 14 H 3.423680 2.143226 2.730301 2.877782 2.579698 15 H 2.766075 2.193545 3.482531 3.648543 3.789229 16 H 2.774885 2.190744 2.746949 2.385513 3.180586 17 C 1.514066 2.681025 3.014512 3.387303 4.017865 18 C 2.477654 3.010109 2.499780 2.744455 3.461050 19 H 2.819244 3.375755 2.742797 2.531452 3.743409 20 H 3.406410 4.016308 3.460979 3.742267 4.313884 21 C 2.492509 3.391375 3.876473 4.551682 4.669324 22 H 3.428164 4.390028 4.661180 5.266605 5.469802 23 H 2.844528 3.247545 3.602553 4.471745 4.187564 24 H 2.685251 3.682709 4.522285 5.189193 5.285652 25 C 2.487405 3.915078 4.292852 4.372666 5.360587 26 H 3.423011 4.755878 4.911441 5.012719 5.958708 27 H 2.793442 4.304133 4.992677 5.141208 6.024202 28 H 2.728653 4.055739 4.314156 4.118993 5.405748 29 O 1.299012 2.371097 3.661506 3.952060 4.480536 30 H 2.022794 3.029437 4.201752 4.212105 5.052567 31 C 3.125816 3.999540 4.919660 4.611329 5.779527 32 H 3.567295 4.089579 5.119592 4.817409 5.827309 33 O 2.947063 3.753087 4.270155 3.751059 5.190207 34 H 3.069214 3.472850 3.850730 3.195087 4.656542 35 C 4.068604 5.209659 6.153329 5.900247 7.081846 36 H 4.389557 5.502428 6.638770 6.528210 7.515035 37 H 5.016142 6.064401 6.916158 6.526220 7.825714 38 H 4.012329 5.341445 6.145968 5.921653 7.155082 6 7 8 9 10 6 C 0.000000 7 H 1.093024 0.000000 8 H 1.093891 1.749314 0.000000 9 C 3.222823 4.175849 2.965131 0.000000 10 H 3.725645 4.508816 3.454115 1.092195 0.000000 11 H 2.903156 3.838046 2.311964 1.088508 1.762846 12 H 4.140342 5.154865 3.873818 1.091518 1.770544 13 C 3.887049 4.650126 4.321066 2.498328 2.652478 14 H 4.214055 4.838725 4.565458 2.711392 2.406011 15 H 4.733563 5.593240 5.051319 2.741113 2.957482 16 H 4.101306 4.729147 4.765768 3.471932 3.671834 17 C 2.571771 3.503237 2.871943 3.393467 4.392037 18 C 1.527679 2.153481 2.174682 3.879565 4.663504 19 H 2.149371 2.456716 3.065948 4.547486 5.262172 20 H 2.173356 2.500660 2.508640 4.678511 5.477904 21 C 3.216666 4.170011 2.953945 3.401407 4.443006 22 H 3.720068 4.503513 3.443048 4.444624 5.455000 23 H 2.899346 3.833323 2.302631 2.896770 3.826842 24 H 4.135119 5.149849 3.863977 3.514310 4.585631 25 C 3.886179 4.649659 4.315928 4.764752 5.781107 26 H 4.186279 4.802799 4.543987 5.511790 6.529145 27 H 4.732726 5.592676 5.035094 4.974011 6.030569 28 H 4.113098 4.754525 4.771022 5.180550 6.112273 29 O 4.152951 5.178847 4.410983 2.973600 3.903749 30 H 4.824600 5.761511 5.265643 3.900326 4.714869 31 C 5.626429 6.418413 6.260979 5.111488 5.812568 32 H 6.066012 6.862663 6.667553 5.107846 5.649733 33 O 4.896052 5.535037 5.697917 5.121435 5.796510 34 H 4.706480 5.265604 5.564723 4.924664 5.444666 35 C 6.629666 7.441180 7.201618 6.177531 6.988697 36 H 7.138892 8.037699 7.580809 6.236582 7.049435 37 H 7.453316 8.189150 8.108225 7.122172 7.871856 38 H 6.371209 7.149847 6.933976 6.316976 7.222863 11 12 13 14 15 11 H 0.000000 12 H 1.772474 0.000000 13 C 3.467260 2.787159 0.000000 14 H 3.680182 3.144515 1.091301 0.000000 15 H 3.784686 2.586006 1.090188 1.762112 0.000000 16 H 4.343961 3.795852 1.092199 1.751806 1.784667 17 C 3.244851 3.684149 3.912523 4.762788 4.277852 18 C 3.604848 4.524355 4.285170 4.929238 4.967024 19 H 4.468850 5.182685 4.354798 5.030223 5.094362 20 H 4.197610 5.294268 5.354857 5.977624 6.002401 21 C 2.890093 3.517027 4.762662 5.504865 4.964746 22 H 3.823664 4.589110 5.778359 6.526127 6.016965 23 H 2.112876 3.180210 4.718910 5.275307 5.001001 24 H 3.169546 3.283468 4.862761 5.661160 4.820338 25 C 4.715286 4.863890 4.835293 5.816626 5.053625 26 H 5.279419 5.677302 5.805421 6.737542 6.089259 27 H 4.989839 4.829212 5.093671 6.127824 5.078198 28 H 5.293340 5.341162 4.717755 5.713191 4.999194 29 O 3.478289 2.658252 2.796512 3.817279 2.552178 30 H 4.515406 3.600350 2.991594 4.070106 2.660665 31 C 5.785038 4.907581 3.608234 4.636512 3.353272 32 H 5.936000 4.836560 3.310726 4.226085 2.863222 33 O 5.703501 5.197724 3.523818 4.503749 3.675611 34 H 5.594001 5.120736 2.997723 3.856387 3.314935 35 C 6.731657 5.836333 5.005469 6.056415 4.643777 36 H 6.804450 5.713336 5.281207 6.310574 4.717255 37 H 7.725840 6.812151 5.691916 6.693123 5.347774 38 H 6.710218 6.051157 5.429401 6.511796 5.208163 16 17 18 19 20 16 H 0.000000 17 C 4.092555 0.000000 18 C 4.317652 1.539822 0.000000 19 H 4.109102 2.154694 1.095256 0.000000 20 H 5.409900 2.137550 1.093148 1.757653 0.000000 21 C 5.217901 1.546120 2.557026 3.477207 2.680677 22 H 6.147742 2.157407 2.847349 3.731081 2.539116 23 H 5.322669 2.210072 2.778178 3.827560 2.914170 24 H 5.391513 2.182732 3.500316 4.310030 3.719307 25 C 4.771886 1.534118 2.510161 2.606880 2.796537 26 H 5.741854 2.140907 2.698433 2.835432 2.540652 27 H 5.114479 2.187760 3.476233 3.655933 3.762111 28 H 4.410543 2.179815 2.767629 2.414830 3.213166 29 O 3.130987 2.376182 3.660705 3.943165 4.482790 30 H 2.982651 3.045013 4.206794 4.208357 5.062217 31 C 3.165550 4.004926 4.916857 4.599454 5.776521 32 H 2.889996 4.716786 5.593719 5.316301 6.537491 33 O 2.835456 3.617587 4.151559 3.605323 5.021214 34 H 2.113753 3.939595 4.241080 3.654390 5.208329 35 C 4.642582 4.592429 5.669839 5.378277 6.348788 36 H 5.105958 4.988179 6.242815 6.110666 6.907011 37 H 5.175373 5.546860 6.491364 6.059496 7.171158 38 H 5.087081 4.163685 5.221597 4.933111 5.751418 21 22 23 24 25 21 C 0.000000 22 H 1.092140 0.000000 23 H 1.088853 1.762432 0.000000 24 H 1.091617 1.769337 1.772851 0.000000 25 C 2.500121 2.649899 3.470957 2.789735 0.000000 26 H 2.738410 2.434533 3.699597 3.185767 1.091650 27 H 2.707705 2.902649 3.758512 2.553983 1.090811 28 H 3.465581 3.682271 4.341155 3.772030 1.089708 29 O 2.982646 3.911947 3.489221 2.668965 2.808242 30 H 3.920193 4.737608 4.531729 3.622866 3.025350 31 C 5.121345 5.822467 5.795551 4.919776 3.625108 32 H 5.757555 6.571925 6.299521 5.498211 4.579227 33 O 4.999274 5.619555 5.640148 5.083910 3.264434 34 H 5.354092 6.057204 5.837824 5.523253 3.907023 35 C 5.526908 6.047463 6.376003 5.170770 3.767506 36 H 5.667473 6.226417 6.493557 5.111241 4.267628 37 H 6.570577 7.055857 7.421119 6.256770 4.649804 38 H 5.074856 5.424533 6.025010 4.793773 3.055353 26 27 28 29 30 26 H 0.000000 27 H 1.762068 0.000000 28 H 1.767309 1.782910 0.000000 29 O 3.841867 2.600473 3.070532 0.000000 30 H 4.111122 2.756044 2.932124 1.123761 0.000000 31 C 4.650106 3.439993 3.103803 2.534638 1.432587 32 H 5.638255 4.380277 4.114949 2.896770 1.881401 33 O 4.200314 3.482625 2.470618 2.931524 2.117635 34 H 4.835165 4.248530 3.150994 3.250701 2.565489 35 C 4.644530 3.266262 3.320724 3.282548 2.282158 36 H 5.146910 3.543605 4.062091 3.344710 2.475386 37 H 5.454344 4.232241 4.037368 4.306097 3.243326 38 H 3.786153 2.538690 2.635678 3.401004 2.619231 31 32 33 34 35 31 C 0.000000 32 H 1.090733 0.000000 33 O 1.330980 2.062224 0.000000 34 H 1.923018 2.196607 0.969212 0.000000 35 C 1.487613 2.234931 2.396107 3.226277 0.000000 36 H 2.132963 2.547226 3.294150 4.041278 1.089925 37 H 2.101436 2.610548 2.811105 3.547951 1.098747 38 H 2.146683 3.119855 2.595332 3.549032 1.089869 36 37 38 36 H 0.000000 37 H 1.768741 0.000000 38 H 1.789573 1.772302 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8858984 0.5413471 0.4499993 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1079.2882182492 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01345 SCF Done: E(RB3LYP) = -638.735161094 A.U. after 11 cycles Convg = 0.6588D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000078 0.000181532 -0.000352465 2 6 -0.000037463 -0.000004081 0.000279572 3 6 0.000009031 -0.000025111 0.000043195 4 1 -0.000024146 -0.000000119 -0.000032600 5 1 0.000005342 0.000011924 -0.000013151 6 6 -0.000006593 -0.000020243 0.000073397 7 1 0.000028679 -0.000001020 -0.000024829 8 1 -0.000037697 -0.000018093 -0.000032523 9 6 -0.000003502 -0.000045678 -0.000062420 10 1 0.000054948 0.000056977 0.000008006 11 1 -0.000036101 0.000097841 -0.000048798 12 1 0.000024315 -0.000055727 0.000005151 13 6 -0.000000523 0.000001259 0.000048010 14 1 0.000003569 -0.000013497 -0.000051350 15 1 -0.000027517 0.000019333 0.000022161 16 1 -0.000080091 0.000073844 -0.000044029 17 6 0.000038529 0.000032957 0.000135935 18 6 0.000016154 -0.000013424 0.000002982 19 1 -0.000019436 0.000008878 -0.000010758 20 1 0.000025233 -0.000006881 0.000009179 21 6 -0.000020713 0.000057466 0.000001039 22 1 0.000017794 0.000003833 0.000005965 23 1 0.000020025 -0.000045139 -0.000022807 24 1 0.000013325 0.000005408 -0.000002956 25 6 -0.000045769 -0.000033744 0.000009390 26 1 -0.000022322 0.000007616 -0.000043097 27 1 0.000001881 -0.000043118 0.000034068 28 1 0.000067571 0.000073836 0.000011576 29 8 0.000103890 0.000070863 0.000389969 30 1 -0.000268461 -0.000218324 -0.000175422 31 6 0.000074608 0.000088335 -0.000015209 32 1 0.000022355 -0.000048037 0.000013661 33 8 0.000069726 -0.000105969 -0.000256520 34 1 0.000051599 -0.000098575 0.000040007 35 6 -0.000041627 -0.000060853 0.000094474 36 1 0.000055748 0.000062508 -0.000025656 37 1 -0.000002419 0.000020868 -0.000013930 38 1 -0.000030018 -0.000017644 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389969 RMS 0.000084036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000759270 RMS 0.000097335 Search for a saddle point. Step number 26 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.03655 0.00110 0.00195 0.00254 0.00373 Eigenvalues --- 0.00471 0.00531 0.00578 0.00860 0.01006 Eigenvalues --- 0.01181 0.01302 0.01634 0.02259 0.02410 Eigenvalues --- 0.03449 0.03618 0.03830 0.03835 0.03935 Eigenvalues --- 0.04040 0.04240 0.04297 0.04358 0.04374 Eigenvalues --- 0.04408 0.04480 0.04574 0.04588 0.04657 Eigenvalues --- 0.04681 0.04752 0.04776 0.04838 0.05588 Eigenvalues --- 0.05814 0.05999 0.06461 0.06764 0.07079 Eigenvalues --- 0.07389 0.07954 0.08224 0.08661 0.10184 Eigenvalues --- 0.10482 0.10963 0.11717 0.11829 0.11902 Eigenvalues --- 0.12181 0.12308 0.12555 0.12703 0.13884 Eigenvalues --- 0.14237 0.14428 0.14532 0.14643 0.14962 Eigenvalues --- 0.15198 0.15400 0.15447 0.15767 0.17273 Eigenvalues --- 0.17495 0.18143 0.18256 0.18877 0.20983 Eigenvalues --- 0.22525 0.23701 0.25035 0.26006 0.26201 Eigenvalues --- 0.26290 0.26554 0.26942 0.27658 0.29704 Eigenvalues --- 0.30468 0.31543 0.32687 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33639 0.33660 0.33769 Eigenvalues --- 0.33857 0.33909 0.33920 0.33998 0.34028 Eigenvalues --- 0.34147 0.34219 0.34510 0.34670 0.34836 Eigenvalues --- 0.34968 0.38104 0.38296 0.38542 0.39000 Eigenvalues --- 0.43977 0.51924 0.543081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58790 -0.55142 0.16926 -0.13804 0.13276 D96 D100 D12 D6 D97 1 0.12903 -0.12098 0.11791 -0.11698 0.11581 RFO step: Lambda0=2.019790001D-07 Lambda=-3.79519251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01302308 RMS(Int)= 0.00008700 Iteration 2 RMS(Cart)= 0.00037519 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86289 -0.00013 0.00000 0.00172 0.00173 2.86461 R2 2.86117 0.00005 0.00000 0.00162 0.00163 2.86280 R3 2.45478 0.00002 0.00000 -0.00049 -0.00049 2.45428 R4 2.91110 -0.00002 0.00000 -0.00018 -0.00018 2.91093 R5 2.92028 0.00009 0.00000 0.00039 0.00039 2.92067 R6 2.90003 -0.00003 0.00000 -0.00014 -0.00014 2.89989 R7 2.06949 -0.00002 0.00000 -0.00006 -0.00006 2.06944 R8 2.06557 0.00000 0.00000 -0.00001 -0.00001 2.06556 R9 2.88738 -0.00005 0.00000 -0.00020 -0.00021 2.88717 R10 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06548 R11 2.06715 0.00001 0.00000 0.00002 0.00002 2.06717 R12 2.88690 0.00000 0.00000 -0.00016 -0.00016 2.88674 R13 2.06395 0.00000 0.00000 -0.00008 -0.00008 2.06387 R14 2.05698 0.00007 0.00000 0.00002 0.00002 2.05700 R15 2.06267 -0.00001 0.00000 -0.00005 -0.00005 2.06262 R16 2.06226 0.00001 0.00000 -0.00003 -0.00003 2.06223 R17 2.06016 0.00000 0.00000 -0.00001 -0.00001 2.06014 R18 2.06396 0.00000 0.00000 0.00013 0.00013 2.06409 R19 2.90984 0.00000 0.00000 -0.00021 -0.00021 2.90963 R20 2.92174 0.00005 0.00000 0.00004 0.00004 2.92178 R21 2.89906 -0.00001 0.00000 -0.00023 -0.00023 2.89883 R22 2.06973 -0.00001 0.00000 -0.00005 -0.00005 2.06968 R23 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R24 2.06385 0.00000 0.00000 -0.00006 -0.00006 2.06378 R25 2.05763 0.00004 0.00000 -0.00001 -0.00001 2.05762 R26 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06283 R27 2.06292 0.00000 0.00000 0.00002 0.00002 2.06294 R28 2.06133 -0.00001 0.00000 -0.00010 -0.00010 2.06124 R29 2.05925 -0.00004 0.00000 -0.00008 -0.00008 2.05917 R30 2.12360 -0.00006 0.00000 0.00130 0.00130 2.12490 R31 2.70720 -0.00020 0.00000 -0.00292 -0.00292 2.70428 R32 2.06119 0.00004 0.00000 -0.00005 -0.00005 2.06114 R33 2.51519 -0.00015 0.00000 -0.00030 -0.00030 2.51488 R34 2.81118 0.00002 0.00000 0.00030 0.00030 2.81148 R35 1.83155 0.00011 0.00000 0.00013 0.00013 1.83168 R36 2.05966 -0.00002 0.00000 0.00005 0.00005 2.05971 R37 2.07633 -0.00001 0.00000 -0.00012 -0.00012 2.07622 R38 2.05955 -0.00002 0.00000 -0.00021 -0.00021 2.05934 A1 2.17345 -0.00004 0.00000 -0.00135 -0.00136 2.17209 A2 2.00044 -0.00005 0.00000 -0.00091 -0.00092 1.99952 A3 2.00825 0.00010 0.00000 -0.00081 -0.00083 2.00743 A4 1.89684 0.00005 0.00000 0.00067 0.00068 1.89751 A5 1.90322 0.00001 0.00000 -0.00072 -0.00072 1.90250 A6 1.90538 -0.00010 0.00000 0.00068 0.00067 1.90605 A7 1.95241 -0.00005 0.00000 -0.00006 -0.00006 1.95235 A8 1.91332 0.00001 0.00000 0.00017 0.00017 1.91348 A9 1.89223 0.00008 0.00000 -0.00071 -0.00071 1.89152 A10 1.89689 0.00001 0.00000 0.00043 0.00043 1.89732 A11 1.87412 -0.00001 0.00000 -0.00032 -0.00032 1.87380 A12 1.98798 -0.00002 0.00000 -0.00024 -0.00024 1.98774 A13 1.86477 0.00001 0.00000 0.00004 0.00004 1.86481 A14 1.89876 0.00001 0.00000 -0.00001 -0.00001 1.89875 A15 1.93707 0.00000 0.00000 0.00011 0.00011 1.93718 A16 1.90789 0.00001 0.00000 0.00035 0.00036 1.90825 A17 1.93735 -0.00002 0.00000 -0.00021 -0.00021 1.93713 A18 1.91618 0.00000 0.00000 -0.00068 -0.00068 1.91550 A19 1.85426 0.00000 0.00000 0.00013 0.00013 1.85439 A20 1.90929 0.00000 0.00000 0.00042 0.00042 1.90971 A21 1.93767 0.00000 0.00000 0.00004 0.00004 1.93771 A22 1.89552 0.00000 0.00000 0.00015 0.00015 1.89568 A23 1.96401 -0.00002 0.00000 0.00006 0.00006 1.96406 A24 1.92986 0.00002 0.00000 -0.00005 -0.00005 1.92980 A25 1.88280 0.00001 0.00000 0.00000 0.00000 1.88280 A26 1.89102 0.00000 0.00000 0.00009 0.00009 1.89111 A27 1.89875 -0.00001 0.00000 -0.00024 -0.00024 1.89851 A28 1.88883 0.00002 0.00000 0.00034 0.00034 1.88918 A29 1.95947 0.00001 0.00000 0.00010 0.00010 1.95958 A30 1.95335 -0.00008 0.00000 0.00067 0.00067 1.95402 A31 1.88067 0.00000 0.00000 -0.00050 -0.00050 1.88017 A32 1.86225 0.00007 0.00000 -0.00096 -0.00096 1.86129 A33 1.91501 -0.00001 0.00000 0.00024 0.00024 1.91525 A34 1.89273 0.00003 0.00000 0.00032 0.00032 1.89306 A35 1.90364 -0.00008 0.00000 -0.00051 -0.00051 1.90313 A36 1.90898 0.00004 0.00000 0.00003 0.00003 1.90902 A37 1.95322 -0.00001 0.00000 -0.00001 -0.00001 1.95321 A38 1.91097 -0.00001 0.00000 0.00018 0.00018 1.91115 A39 1.89398 0.00002 0.00000 -0.00002 -0.00002 1.89397 A40 1.98865 -0.00002 0.00000 -0.00014 -0.00014 1.98851 A41 1.90144 0.00002 0.00000 -0.00004 -0.00004 1.90140 A42 1.93660 -0.00002 0.00000 0.00020 0.00020 1.93680 A43 1.89425 -0.00001 0.00000 0.00000 0.00000 1.89425 A44 1.87336 0.00002 0.00000 0.00004 0.00004 1.87339 A45 1.86518 0.00000 0.00000 -0.00007 -0.00007 1.86511 A46 1.89354 0.00002 0.00000 0.00000 0.00000 1.89354 A47 1.96988 -0.00001 0.00000 0.00016 0.00016 1.97004 A48 1.92861 0.00001 0.00000 0.00015 0.00015 1.92876 A49 1.88179 0.00000 0.00000 -0.00010 -0.00010 1.88169 A50 1.88908 0.00000 0.00000 0.00009 0.00009 1.88917 A51 1.89877 -0.00002 0.00000 -0.00031 -0.00031 1.89847 A52 1.88597 0.00000 0.00000 0.00018 0.00018 1.88615 A53 1.95127 -0.00001 0.00000 -0.00021 -0.00021 1.95106 A54 1.94130 -0.00001 0.00000 -0.00012 -0.00012 1.94117 A55 1.87938 0.00000 0.00000 -0.00040 -0.00040 1.87899 A56 1.88894 -0.00001 0.00000 0.00002 0.00002 1.88896 A57 1.91465 0.00002 0.00000 0.00053 0.00053 1.91518 A58 1.97247 0.00024 0.00000 0.00091 0.00091 1.97338 A59 1.66619 0.00000 0.00000 0.00084 0.00084 1.66703 A60 1.74489 -0.00019 0.00000 -0.00403 -0.00403 1.74086 A61 1.79387 0.00011 0.00000 0.00350 0.00350 1.79737 A62 2.03178 -0.00012 0.00000 -0.00045 -0.00044 2.03134 A63 2.08363 0.00005 0.00000 -0.00065 -0.00066 2.08296 A64 2.03046 0.00010 0.00000 0.00083 0.00084 2.03130 A65 1.96341 -0.00003 0.00000 -0.00109 -0.00109 1.96232 A66 1.93286 -0.00001 0.00000 -0.00005 -0.00005 1.93280 A67 1.88033 0.00004 0.00000 0.00022 0.00022 1.88055 A68 1.95235 0.00002 0.00000 0.00007 0.00007 1.95243 A69 1.88194 0.00002 0.00000 -0.00005 -0.00005 1.88189 A70 1.92626 -0.00003 0.00000 -0.00046 -0.00046 1.92580 A71 1.88755 -0.00003 0.00000 0.00030 0.00030 1.88784 A72 3.25537 0.00076 0.00000 0.00485 0.00485 3.26023 A73 3.54578 0.00014 0.00000 0.03713 0.03712 3.58290 D1 0.68661 -0.00003 0.00000 -0.00149 -0.00149 0.68511 D2 -1.44589 -0.00001 0.00000 -0.00139 -0.00139 -1.44728 D3 2.77282 -0.00005 0.00000 -0.00050 -0.00050 2.77232 D4 -2.94804 0.00002 0.00000 -0.00872 -0.00872 -2.95676 D5 1.20264 0.00004 0.00000 -0.00861 -0.00861 1.19403 D6 -0.86183 0.00000 0.00000 -0.00772 -0.00772 -0.86956 D7 -0.69080 0.00006 0.00000 0.00126 0.00126 -0.68954 D8 1.44040 0.00002 0.00000 0.00114 0.00114 1.44154 D9 -2.77385 0.00003 0.00000 0.00084 0.00084 -2.77301 D10 2.94580 0.00005 0.00000 0.00854 0.00854 2.95434 D11 -1.20619 0.00001 0.00000 0.00841 0.00841 -1.19777 D12 0.86275 0.00002 0.00000 0.00811 0.00811 0.87086 D13 1.78176 -0.00060 0.00000 0.00041 0.00040 1.78217 D14 -1.80485 -0.00059 0.00000 -0.00627 -0.00627 -1.81112 D15 1.30950 -0.00003 0.00000 -0.00032 -0.00032 1.30917 D16 -2.96245 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1.06712 -0.00003 0.00000 -0.01157 -0.01157 1.05555 D35 -1.09547 0.00004 0.00000 -0.01247 -0.01247 -1.10794 D36 -1.06665 -0.00001 0.00000 -0.01058 -0.01058 -1.07723 D37 -3.14008 -0.00002 0.00000 -0.01025 -0.01025 3.13286 D38 0.98052 0.00005 0.00000 -0.01115 -0.01115 0.96937 D39 1.06920 -0.00001 0.00000 -0.01100 -0.01100 1.05820 D40 -1.00422 -0.00003 0.00000 -0.01067 -0.01067 -1.01490 D41 3.11637 0.00005 0.00000 -0.01158 -0.01158 3.10479 D42 3.11584 0.00003 0.00000 0.00189 0.00189 3.11773 D43 -1.12755 0.00003 0.00000 0.00214 0.00214 -1.12541 D44 1.02138 0.00002 0.00000 0.00158 0.00158 1.02296 D45 0.99712 0.00003 0.00000 0.00150 0.00150 0.99862 D46 3.03691 0.00003 0.00000 0.00175 0.00175 3.03867 D47 -1.09734 0.00001 0.00000 0.00119 0.00119 -1.09616 D48 -1.04979 0.00001 0.00000 0.00139 0.00139 -1.04840 D49 0.99001 0.00001 0.00000 0.00164 0.00164 0.99165 D50 3.13894 0.00000 0.00000 0.00108 0.00108 3.14002 D51 -1.02857 0.00002 0.00000 -0.00207 -0.00207 -1.03064 D52 1.08916 0.00001 0.00000 -0.00219 -0.00219 1.08697 D53 3.13793 0.00001 0.00000 -0.00218 -0.00218 3.13576 D54 -3.12217 0.00000 0.00000 -0.00235 -0.00235 -3.12452 D55 -1.00444 -0.00001 0.00000 -0.00246 -0.00246 -1.00691 D56 1.04432 -0.00001 0.00000 -0.00245 -0.00245 1.04187 D57 1.12017 -0.00001 0.00000 -0.00279 -0.00279 1.11738 D58 -3.04528 -0.00002 0.00000 -0.00290 -0.00290 -3.04819 D59 -0.99651 -0.00002 0.00000 -0.00289 -0.00289 -0.99940 D60 0.82097 -0.00005 0.00000 0.00114 0.00114 0.82211 D61 -1.30074 -0.00006 0.00000 0.00127 0.00127 -1.29947 D62 2.97244 -0.00006 0.00000 0.00133 0.00133 2.97377 D63 -1.27967 0.00004 0.00000 0.00157 0.00157 -1.27811 D64 2.88180 0.00003 0.00000 0.00170 0.00170 2.88350 D65 0.87179 0.00002 0.00000 0.00176 0.00176 0.87355 D66 2.90277 0.00002 0.00000 0.00147 0.00147 2.90425 D67 0.78106 0.00001 0.00000 0.00161 0.00161 0.78267 D68 -1.22895 0.00000 0.00000 0.00167 0.00167 -1.22728 D69 2.99641 0.00003 0.00000 0.00462 0.00462 3.00103 D70 -1.20248 0.00004 0.00000 0.00460 0.00459 -1.19789 D71 0.92800 0.00001 0.00000 0.00442 0.00442 0.93242 D72 -1.19250 0.00001 0.00000 0.00468 0.00468 -1.18782 D73 0.89179 0.00002 0.00000 0.00465 0.00465 0.89644 D74 3.02227 -0.00001 0.00000 0.00448 0.00448 3.02675 D75 0.91811 0.00001 0.00000 0.00488 0.00488 0.92300 D76 3.00240 0.00002 0.00000 0.00486 0.00486 3.00726 D77 -1.15030 -0.00001 0.00000 0.00468 0.00468 -1.14562 D78 3.08392 0.00008 0.00000 0.01293 0.01293 3.09685 D79 -1.13412 0.00008 0.00000 0.01243 0.01243 -1.12169 D80 1.01291 0.00009 0.00000 0.01287 0.01287 1.02578 D81 1.01217 0.00002 0.00000 0.01241 0.01241 1.02458 D82 3.07731 0.00002 0.00000 0.01191 0.01191 3.08922 D83 -1.05884 0.00003 0.00000 0.01235 0.01235 -1.04649 D84 -1.12433 0.00002 0.00000 0.01233 0.01233 -1.11200 D85 0.94082 0.00002 0.00000 0.01183 0.01183 0.95264 D86 3.08785 0.00004 0.00000 0.01227 0.01227 3.10012 D87 -1.90384 -0.00016 0.00000 -0.01196 -0.01194 -1.91578 D88 0.14322 -0.00037 0.00000 -0.01427 -0.01427 0.12895 D89 2.21570 -0.00026 0.00000 -0.01633 -0.01635 2.19935 D90 -1.56558 0.00006 0.00000 -0.00182 -0.00182 -1.56740 D91 0.20182 -0.00008 0.00000 -0.00316 -0.00316 0.19866 D92 2.80233 0.00000 0.00000 -0.00385 -0.00385 2.79847 D93 0.94770 0.00003 0.00000 -0.00985 -0.00985 0.93785 D94 3.00196 0.00007 0.00000 -0.00981 -0.00981 2.99214 D95 -1.20900 0.00006 0.00000 -0.00927 -0.00927 -1.21827 D96 -0.86528 -0.00006 0.00000 -0.01285 -0.01284 -0.87812 D97 1.18897 -0.00002 0.00000 -0.01281 -0.01281 1.17617 D98 -3.02198 -0.00002 0.00000 -0.01227 -0.01226 -3.03425 D99 2.83421 -0.00009 0.00000 -0.01222 -0.01222 2.82199 D100 -1.39472 -0.00005 0.00000 -0.01218 -0.01218 -1.40690 D101 0.67750 -0.00005 0.00000 -0.01164 -0.01164 0.66587 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.068478 0.001800 NO RMS Displacement 0.013171 0.001200 NO Predicted change in Energy=-1.901667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.277852 -0.127198 -0.257582 2 6 0 2.403235 -1.140566 -0.190381 3 6 0 3.480579 -0.619341 0.779400 4 1 0 3.118431 -0.742010 1.805580 5 1 0 4.355541 -1.265751 0.672879 6 6 0 3.852944 0.846204 0.560828 7 1 0 4.600973 1.143664 1.300174 8 1 0 4.316930 0.990637 -0.419211 9 6 0 2.967203 -1.361456 -1.612308 10 1 0 3.679841 -2.188441 -1.580110 11 1 0 3.488508 -0.485849 -1.994964 12 1 0 2.166499 -1.624588 -2.305839 13 6 0 1.849743 -2.476415 0.323440 14 1 0 2.668871 -3.196872 0.352963 15 1 0 1.075223 -2.880958 -0.328449 16 1 0 1.467808 -2.394972 1.343509 17 6 0 1.476371 1.374635 -0.266963 18 6 0 2.611173 1.722653 0.713761 19 1 0 2.230287 1.624313 1.735906 20 1 0 2.856503 2.777743 0.566908 21 6 0 1.798985 1.831815 -1.708303 22 1 0 1.797995 2.923625 -1.733785 23 1 0 2.774537 1.491499 -2.051921 24 1 0 1.037084 1.473123 -2.402887 25 6 0 0.181227 2.062077 0.183772 26 1 0 0.361753 3.138299 0.213374 27 1 0 -0.636683 1.882889 -0.515279 28 1 0 -0.110551 1.737793 1.182312 29 8 0 0.211802 -0.544132 -0.871144 30 1 0 -0.612626 -0.843777 -0.167637 31 6 0 -1.396754 -1.094817 1.002835 32 1 0 -1.391669 -2.180790 0.901458 33 8 0 -0.589251 -0.583440 1.928855 34 1 0 0.033851 -1.238315 2.278701 35 6 0 -2.651753 -0.343118 0.731920 36 1 0 -3.077178 -0.635377 -0.228076 37 1 0 -3.375856 -0.606975 1.514968 38 1 0 -2.494248 0.734717 0.764064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515888 0.000000 3 C 2.483856 1.540396 0.000000 4 H 2.832378 2.157363 1.095100 0.000000 5 H 3.410899 2.138315 1.093046 1.757201 0.000000 6 C 2.872004 2.571619 1.527826 2.147403 2.173825 7 H 3.883919 3.502786 2.152830 2.451353 2.501802 8 H 3.242171 2.873432 2.174438 3.064010 2.507077 9 C 2.492506 1.545551 2.556278 3.476858 2.675579 10 H 3.430358 2.158497 2.840610 3.724277 2.526636 11 H 2.834453 2.205219 2.777585 3.827102 2.911594 12 H 2.688351 2.182999 3.500861 4.311483 3.713951 13 C 2.486658 1.534555 2.513215 2.610454 2.804789 14 H 3.424996 2.143404 2.735760 2.887654 2.583879 15 H 2.762114 2.193546 3.482525 3.647448 3.791047 16 H 2.782512 2.191204 2.742686 2.381250 3.172363 17 C 1.514926 2.681637 3.014576 3.387032 4.018030 18 C 2.478548 3.009773 2.499022 2.742981 3.460498 19 H 2.819382 3.374173 2.740824 2.528466 3.741550 20 H 3.407434 4.016476 3.460463 3.740531 4.313720 21 C 2.492771 3.391792 3.876157 4.551141 4.669146 22 H 3.428884 4.389311 4.658304 5.263795 5.466621 23 H 2.842516 3.245144 3.601461 4.470698 4.186471 24 H 2.687253 3.686857 4.525044 5.191341 5.289038 25 C 2.488033 3.915895 4.293076 4.372681 5.360836 26 H 3.424107 4.758082 4.916027 5.019083 5.962981 27 H 2.787885 4.299760 4.988907 5.135890 6.020627 28 H 2.734803 4.060585 4.314468 4.118764 5.406179 29 O 1.298751 2.370981 3.662630 3.956324 4.480549 30 H 2.023730 3.030514 4.207324 4.221935 5.056403 31 C 3.111021 3.983186 4.905545 4.599540 5.764285 32 H 3.561875 4.083562 5.117794 4.819598 5.824085 33 O 2.911140 3.708979 4.229191 3.713119 5.147232 34 H 3.035597 3.423434 3.809326 3.159873 4.610469 35 C 4.058021 5.199949 6.138734 5.882762 7.068020 36 H 4.384678 5.503777 6.634715 6.521710 7.513614 37 H 5.002911 6.049036 6.895790 6.502189 7.804973 38 H 4.001924 5.330384 6.126359 5.896410 7.136512 6 7 8 9 10 6 C 0.000000 7 H 1.093006 0.000000 8 H 1.093901 1.749394 0.000000 9 C 3.221928 4.174611 2.962699 0.000000 10 H 3.717883 4.499715 3.443850 1.092151 0.000000 11 H 2.905039 3.840680 2.312853 1.088518 1.762820 12 H 4.143271 5.156861 3.875967 1.091490 1.770542 13 C 3.887025 4.650618 4.319605 2.497794 2.656254 14 H 4.218021 4.844634 4.565914 2.705558 2.403281 15 H 4.732683 5.592934 5.050361 2.745318 2.971577 16 H 4.099596 4.726578 4.763089 3.471771 3.671960 17 C 2.571493 3.503200 2.870437 3.393925 4.390347 18 C 1.527595 2.153698 2.174644 3.879315 4.658385 19 H 2.149250 2.457853 3.065967 4.546251 5.256829 20 H 2.173424 2.500214 2.509786 4.679124 5.472710 21 C 3.215452 4.168407 2.951166 3.401607 4.440328 22 H 3.715339 4.497761 3.436507 4.443391 5.449603 23 H 2.899280 3.833197 2.301213 2.893049 3.818919 24 H 4.135904 5.150001 3.863308 3.519263 4.590008 25 C 3.886132 4.650160 4.314581 4.765307 5.780872 26 H 4.190804 4.809438 4.544892 5.510833 6.526902 27 H 4.731751 5.592438 5.034245 4.971644 6.028430 28 H 4.109801 4.750299 4.767148 5.185346 6.116646 29 O 4.152288 5.179585 4.405886 2.968094 3.903035 30 H 4.829908 5.769403 5.265822 3.894900 4.714708 31 C 5.614469 6.408739 6.246400 5.094526 5.799951 32 H 6.065038 6.864600 6.662598 5.098048 5.646100 33 O 4.862970 5.506048 5.662309 5.078731 5.754477 34 H 4.677796 5.243086 5.530978 4.874390 5.393181 35 C 6.614745 7.425327 7.187945 6.172932 6.988546 36 H 7.130501 8.028358 7.573195 6.243223 7.063802 37 H 7.434895 8.169497 8.091500 7.112208 7.865329 38 H 6.351424 7.127189 6.917932 6.314154 7.222145 11 12 13 14 15 11 H 0.000000 12 H 1.772309 0.000000 13 C 3.467405 2.781915 0.000000 14 H 3.678887 3.129486 1.091284 0.000000 15 H 3.786524 2.584457 1.090182 1.761772 0.000000 16 H 4.344350 3.794654 1.092267 1.751222 1.784867 17 C 3.239766 3.691698 3.913895 4.764981 4.274901 18 C 3.603385 4.529872 4.285359 4.933075 4.963726 19 H 4.467134 5.186051 4.353831 5.034750 5.088536 20 H 4.196861 5.301820 5.355279 5.981388 5.999626 21 C 2.882399 3.526874 4.763550 5.503927 4.963674 22 H 3.814519 4.598835 5.778865 6.524831 6.015858 23 H 2.103070 3.184993 4.716134 5.270242 4.997639 24 H 3.164403 3.298607 4.867456 5.662710 4.823149 25 C 4.709238 4.871444 4.837496 5.820099 5.049277 26 H 5.271413 5.682309 5.809582 6.743639 6.085562 27 H 4.981725 4.833873 5.088152 6.122459 5.065547 28 H 5.290830 5.353295 4.726517 5.723978 5.002132 29 O 3.464559 2.654539 2.800643 3.817415 2.549661 30 H 4.504057 3.592368 2.994983 4.071401 2.650434 31 C 5.763976 4.891294 3.593068 4.622800 3.327655 32 H 5.922686 4.822517 3.305791 4.221523 2.844022 33 O 5.659858 5.158564 3.479857 4.464171 3.625532 34 H 5.546627 5.071036 2.941667 3.806277 3.252686 35 C 6.720050 5.838296 4.998128 6.049510 4.631994 36 H 6.800917 5.726411 5.288492 6.317907 4.721773 37 H 7.710628 6.808216 5.676393 6.678065 5.327409 38 H 6.700402 6.059141 5.419943 6.502631 5.196904 16 17 18 19 20 16 H 0.000000 17 C 4.099223 0.000000 18 C 4.319572 1.539712 0.000000 19 H 4.109744 2.154579 1.095228 0.000000 20 H 5.411890 2.137479 1.093145 1.757584 0.000000 21 C 5.223884 1.546141 2.556943 3.477305 2.681363 22 H 6.153554 2.157400 2.845008 3.730126 2.536713 23 H 5.323639 2.210196 2.780128 3.829030 2.918802 24 H 5.402144 2.182852 3.500502 4.310011 3.719140 25 C 4.781795 1.533993 2.510126 2.607566 2.795724 26 H 5.754793 2.140936 2.704502 2.846344 2.545342 27 H 5.117037 2.187459 3.476318 3.654341 3.764870 28 H 4.426844 2.179588 2.761802 2.408083 3.203690 29 O 3.147673 2.376097 3.661587 3.946282 4.483000 30 H 3.002994 3.048791 4.213823 4.218660 5.068513 31 C 3.164202 3.995676 4.907665 4.592002 5.768617 32 H 2.901360 4.715073 5.594179 5.319180 6.538038 33 O 2.802815 3.594784 4.127619 3.586251 5.002567 34 H 2.066077 3.922854 4.225986 3.648780 5.198685 35 C 4.642729 4.581469 5.653860 5.358460 6.333079 36 H 5.120835 4.977596 6.229342 6.093653 6.891296 37 H 5.165986 5.535898 6.474073 6.037906 7.155239 38 H 5.082185 4.151907 5.200373 4.904803 5.730913 21 22 23 24 25 21 C 0.000000 22 H 1.092107 0.000000 23 H 1.088847 1.762336 0.000000 24 H 1.091605 1.769361 1.772641 0.000000 25 C 2.500022 2.652023 3.471187 2.787502 0.000000 26 H 2.732284 2.429054 3.696625 3.173910 1.091659 27 H 2.712636 2.914711 3.761764 2.555869 1.090761 28 H 3.465664 3.681354 4.341043 3.773695 1.089668 29 O 2.977434 3.909666 3.479315 2.663953 2.811780 30 H 3.917693 4.738906 4.525142 3.617445 3.032768 31 C 5.111574 5.817506 5.781023 4.910888 3.623102 32 H 5.752576 6.570655 6.290105 5.492596 4.581593 33 O 4.976550 5.604764 5.609547 5.063438 3.261551 34 H 5.332692 6.044336 5.806680 5.502331 3.911910 35 C 5.522146 6.045789 6.368690 5.170422 3.756489 36 H 5.661720 6.221009 6.487879 5.109082 4.250068 37 H 6.566290 7.056080 7.413071 6.257031 4.642065 38 H 5.074256 5.427146 6.021842 4.800534 3.042498 26 27 28 29 30 26 H 0.000000 27 H 1.761779 0.000000 28 H 1.767294 1.783167 0.000000 29 O 3.841739 2.595572 3.086709 0.000000 30 H 4.117221 2.748844 2.956171 1.124451 0.000000 31 C 4.651329 3.427697 3.116121 2.530316 1.431042 32 H 5.642752 4.369283 4.132243 2.896875 1.880818 33 O 4.206973 3.472581 2.484875 2.912597 2.112723 34 H 4.850551 4.242388 3.174924 3.230338 2.560891 35 C 4.633614 3.251326 3.315231 3.287882 2.284273 36 H 5.124622 3.518546 4.052407 3.352499 2.474086 37 H 5.448940 4.221896 4.033711 4.309150 3.243868 38 H 3.773222 2.530922 2.619753 3.410581 2.626826 31 32 33 34 35 31 C 0.000000 32 H 1.090707 0.000000 33 O 1.330819 2.061782 0.000000 34 H 1.922253 2.194804 0.969284 0.000000 35 C 1.487773 2.234635 2.396731 3.225892 0.000000 36 H 2.133085 2.550508 3.293148 4.040541 1.089951 37 H 2.101694 2.605818 2.817272 3.550772 1.098686 38 H 2.146788 3.120055 2.592931 3.546586 1.089757 36 37 38 36 H 0.000000 37 H 1.768677 0.000000 38 H 1.789219 1.772352 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8858236 0.5447199 0.4518143 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.3813268606 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735183809 A.U. after 10 cycles Convg = 0.8113D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013906 0.000029237 -0.000157434 2 6 -0.000008436 -0.000003819 0.000056587 3 6 0.000022587 -0.000022143 -0.000011035 4 1 0.000022797 0.000021136 -0.000002702 5 1 -0.000001970 0.000000222 0.000010183 6 6 -0.000003538 -0.000011888 0.000035975 7 1 0.000011262 -0.000006013 -0.000006127 8 1 -0.000011624 0.000000783 -0.000000208 9 6 -0.000004967 0.000003700 0.000007512 10 1 0.000032859 0.000029218 0.000010900 11 1 -0.000022943 0.000018221 -0.000005237 12 1 0.000004334 -0.000029310 0.000001174 13 6 0.000004001 0.000006358 -0.000048854 14 1 -0.000003283 -0.000000501 -0.000012140 15 1 -0.000000493 0.000005898 0.000002742 16 1 -0.000031156 -0.000054961 0.000062982 17 6 0.000023429 0.000006940 0.000049233 18 6 -0.000000137 -0.000008432 0.000011560 19 1 -0.000007825 0.000016204 -0.000000006 20 1 0.000017689 -0.000009853 -0.000005001 21 6 -0.000022915 0.000034903 0.000011583 22 1 0.000000036 0.000006385 0.000013204 23 1 -0.000010091 0.000005074 0.000007416 24 1 0.000006583 0.000003742 0.000004549 25 6 -0.000025189 -0.000040555 0.000002161 26 1 -0.000010013 -0.000001733 0.000005883 27 1 -0.000002090 -0.000013329 0.000019312 28 1 -0.000000684 0.000008196 0.000033090 29 8 0.000072113 0.000014263 0.000020359 30 1 -0.000022181 -0.000029417 -0.000032214 31 6 -0.000015511 0.000063289 0.000085212 32 1 0.000001098 -0.000005285 -0.000023681 33 8 -0.000053941 0.000005610 -0.000024254 34 1 0.000029973 -0.000005573 -0.000086000 35 6 -0.000005962 -0.000039464 0.000003205 36 1 0.000028275 0.000000808 -0.000012659 37 1 0.000009778 0.000008051 -0.000016422 38 1 -0.000007959 -0.000005963 -0.000010851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157434 RMS 0.000028635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097954 RMS 0.000024602 Search for a saddle point. Step number 27 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.03671 0.00135 0.00169 0.00253 0.00363 Eigenvalues --- 0.00445 0.00529 0.00569 0.00769 0.01029 Eigenvalues --- 0.01212 0.01436 0.01661 0.02272 0.02418 Eigenvalues --- 0.03344 0.03617 0.03830 0.03835 0.03935 Eigenvalues --- 0.04037 0.04240 0.04298 0.04357 0.04375 Eigenvalues --- 0.04409 0.04481 0.04574 0.04588 0.04658 Eigenvalues --- 0.04678 0.04753 0.04766 0.04818 0.05592 Eigenvalues --- 0.05812 0.06014 0.06460 0.06766 0.07080 Eigenvalues --- 0.07389 0.07947 0.08218 0.08659 0.10187 Eigenvalues --- 0.10481 0.10930 0.11715 0.11830 0.11901 Eigenvalues --- 0.12178 0.12308 0.12555 0.12703 0.13874 Eigenvalues --- 0.14233 0.14429 0.14532 0.14646 0.14951 Eigenvalues --- 0.15201 0.15403 0.15451 0.15765 0.17273 Eigenvalues --- 0.17496 0.18144 0.18251 0.18868 0.20987 Eigenvalues --- 0.22525 0.23679 0.24908 0.25992 0.26203 Eigenvalues --- 0.26288 0.26514 0.26929 0.27658 0.29583 Eigenvalues --- 0.30318 0.31542 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33767 Eigenvalues --- 0.33852 0.33908 0.33920 0.33998 0.34027 Eigenvalues --- 0.34133 0.34215 0.34509 0.34670 0.34820 Eigenvalues --- 0.34966 0.38083 0.38293 0.38542 0.38991 Eigenvalues --- 0.44014 0.51924 0.542751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58696 -0.55027 0.16904 -0.13903 0.13234 D96 D100 D6 D12 D97 1 0.12755 -0.12206 -0.11960 0.11949 0.11403 RFO step: Lambda0=3.228164680D-10 Lambda=-8.76288299D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764492 RMS(Int)= 0.00002950 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86461 0.00002 0.00000 0.00093 0.00093 2.86555 R2 2.86280 -0.00003 0.00000 0.00091 0.00090 2.86370 R3 2.45428 -0.00003 0.00000 -0.00045 -0.00045 2.45383 R4 2.91093 0.00002 0.00000 -0.00012 -0.00012 2.91080 R5 2.92067 -0.00002 0.00000 -0.00012 -0.00012 2.92055 R6 2.89989 0.00006 0.00000 0.00013 0.00013 2.90002 R7 2.06944 -0.00001 0.00000 -0.00002 -0.00002 2.06942 R8 2.06556 0.00000 0.00000 -0.00004 -0.00004 2.06552 R9 2.88717 0.00000 0.00000 -0.00025 -0.00025 2.88693 R10 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 R11 2.06717 0.00000 0.00000 0.00001 0.00001 2.06719 R12 2.88674 0.00002 0.00000 -0.00009 -0.00009 2.88665 R13 2.06387 0.00000 0.00000 -0.00004 -0.00004 2.06383 R14 2.05700 0.00000 0.00000 -0.00007 -0.00007 2.05693 R15 2.06262 0.00001 0.00000 0.00000 0.00000 2.06261 R16 2.06223 0.00000 0.00000 0.00004 0.00004 2.06226 R17 2.06014 -0.00001 0.00000 -0.00001 -0.00001 2.06013 R18 2.06409 0.00007 0.00000 0.00045 0.00045 2.06453 R19 2.90963 0.00001 0.00000 -0.00003 -0.00003 2.90961 R20 2.92178 -0.00001 0.00000 -0.00006 -0.00006 2.92173 R21 2.89883 0.00002 0.00000 0.00008 0.00008 2.89891 R22 2.06968 -0.00001 0.00000 -0.00004 -0.00004 2.06964 R23 2.06575 0.00000 0.00000 -0.00002 -0.00002 2.06573 R24 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06376 R25 2.05762 -0.00001 0.00000 0.00007 0.00007 2.05769 R26 2.06283 0.00000 0.00000 -0.00006 -0.00006 2.06278 R27 2.06294 0.00000 0.00000 0.00002 0.00002 2.06295 R28 2.06124 -0.00001 0.00000 -0.00004 -0.00004 2.06120 R29 2.05917 0.00002 0.00000 -0.00003 -0.00003 2.05914 R30 2.12490 -0.00003 0.00000 0.00170 0.00170 2.12661 R31 2.70428 -0.00005 0.00000 -0.00113 -0.00113 2.70315 R32 2.06114 0.00000 0.00000 -0.00001 -0.00001 2.06113 R33 2.51488 -0.00008 0.00000 -0.00017 -0.00017 2.51471 R34 2.81148 -0.00002 0.00000 -0.00023 -0.00023 2.81126 R35 1.83168 -0.00001 0.00000 -0.00003 -0.00003 1.83165 R36 2.05971 -0.00001 0.00000 0.00008 0.00008 2.05978 R37 2.07622 -0.00002 0.00000 -0.00011 -0.00011 2.07611 R38 2.05934 0.00000 0.00000 -0.00012 -0.00012 2.05923 A1 2.17209 0.00002 0.00000 0.00053 0.00052 2.17261 A2 1.99952 0.00000 0.00000 -0.00063 -0.00062 1.99890 A3 2.00743 -0.00002 0.00000 -0.00071 -0.00071 2.00672 A4 1.89751 0.00000 0.00000 0.00076 0.00076 1.89827 A5 1.90250 -0.00001 0.00000 -0.00126 -0.00126 1.90124 A6 1.90605 0.00001 0.00000 0.00086 0.00086 1.90691 A7 1.95235 -0.00002 0.00000 -0.00026 -0.00025 1.95209 A8 1.91348 0.00002 0.00000 0.00029 0.00029 1.91378 A9 1.89152 -0.00001 0.00000 -0.00039 -0.00039 1.89113 A10 1.89732 0.00003 0.00000 0.00066 0.00066 1.89798 A11 1.87380 -0.00001 0.00000 -0.00011 -0.00011 1.87369 A12 1.98774 0.00000 0.00000 -0.00033 -0.00033 1.98741 A13 1.86481 0.00000 0.00000 -0.00014 -0.00014 1.86467 A14 1.89875 -0.00002 0.00000 -0.00046 -0.00046 1.89829 A15 1.93718 0.00001 0.00000 0.00041 0.00041 1.93758 A16 1.90825 -0.00001 0.00000 0.00027 0.00027 1.90852 A17 1.93713 0.00001 0.00000 0.00014 0.00014 1.93728 A18 1.91550 -0.00001 0.00000 -0.00073 -0.00073 1.91476 A19 1.85439 0.00000 0.00000 0.00005 0.00005 1.85444 A20 1.90971 0.00001 0.00000 0.00025 0.00025 1.90996 A21 1.93771 0.00000 0.00000 0.00006 0.00006 1.93777 A22 1.89568 -0.00001 0.00000 0.00022 0.00022 1.89589 A23 1.96406 -0.00001 0.00000 -0.00013 -0.00013 1.96394 A24 1.92980 0.00000 0.00000 -0.00019 -0.00019 1.92961 A25 1.88280 0.00000 0.00000 0.00018 0.00018 1.88298 A26 1.89111 0.00000 0.00000 0.00019 0.00019 1.89129 A27 1.89851 0.00000 0.00000 -0.00024 -0.00024 1.89827 A28 1.88918 -0.00001 0.00000 -0.00014 -0.00014 1.88904 A29 1.95958 -0.00001 0.00000 -0.00015 -0.00015 1.95943 A30 1.95402 0.00008 0.00000 0.00136 0.00136 1.95538 A31 1.88017 0.00000 0.00000 -0.00054 -0.00054 1.87964 A32 1.86129 -0.00003 0.00000 -0.00090 -0.00090 1.86039 A33 1.91525 -0.00003 0.00000 0.00024 0.00024 1.91549 A34 1.89306 0.00001 0.00000 0.00101 0.00101 1.89406 A35 1.90313 0.00001 0.00000 -0.00045 -0.00045 1.90268 A36 1.90902 -0.00003 0.00000 -0.00023 -0.00023 1.90879 A37 1.95321 -0.00001 0.00000 -0.00041 -0.00040 1.95280 A38 1.91115 0.00001 0.00000 0.00001 0.00001 1.91116 A39 1.89397 0.00001 0.00000 0.00005 0.00005 1.89402 A40 1.98851 0.00000 0.00000 0.00019 0.00018 1.98869 A41 1.90140 -0.00001 0.00000 0.00002 0.00002 1.90142 A42 1.93680 0.00001 0.00000 -0.00010 -0.00010 1.93670 A43 1.89425 0.00001 0.00000 0.00032 0.00032 1.89457 A44 1.87339 -0.00001 0.00000 -0.00038 -0.00038 1.87301 A45 1.86511 0.00000 0.00000 -0.00006 -0.00006 1.86506 A46 1.89354 -0.00001 0.00000 0.00002 0.00002 1.89356 A47 1.97004 0.00000 0.00000 -0.00025 -0.00025 1.96979 A48 1.92876 0.00000 0.00000 0.00018 0.00018 1.92894 A49 1.88169 0.00000 0.00000 0.00000 0.00000 1.88170 A50 1.88917 0.00000 0.00000 0.00007 0.00007 1.88924 A51 1.89847 0.00000 0.00000 -0.00002 -0.00002 1.89844 A52 1.88615 0.00001 0.00000 0.00005 0.00005 1.88620 A53 1.95106 0.00000 0.00000 -0.00014 -0.00014 1.95092 A54 1.94117 0.00000 0.00000 0.00013 0.00013 1.94131 A55 1.87899 0.00000 0.00000 -0.00027 -0.00027 1.87872 A56 1.88896 -0.00001 0.00000 0.00000 0.00000 1.88896 A57 1.91518 0.00000 0.00000 0.00021 0.00021 1.91538 A58 1.97338 0.00000 0.00000 0.00113 0.00113 1.97451 A59 1.66703 -0.00001 0.00000 -0.00065 -0.00065 1.66638 A60 1.74086 -0.00007 0.00000 -0.00037 -0.00037 1.74049 A61 1.79737 0.00003 0.00000 0.00186 0.00186 1.79923 A62 2.03134 0.00000 0.00000 -0.00025 -0.00025 2.03109 A63 2.08296 -0.00003 0.00000 -0.00093 -0.00093 2.08203 A64 2.03130 0.00005 0.00000 0.00069 0.00069 2.03198 A65 1.96232 -0.00007 0.00000 -0.00110 -0.00110 1.96122 A66 1.93280 -0.00003 0.00000 -0.00030 -0.00030 1.93250 A67 1.88055 0.00001 0.00000 0.00029 0.00029 1.88084 A68 1.95243 0.00001 0.00000 0.00006 0.00006 1.95248 A69 1.88189 0.00002 0.00000 -0.00029 -0.00029 1.88160 A70 1.92580 0.00000 0.00000 -0.00010 -0.00010 1.92570 A71 1.88784 -0.00001 0.00000 0.00036 0.00036 1.88820 A72 3.26023 -0.00005 0.00000 0.00059 0.00059 3.26082 A73 3.58290 0.00008 0.00000 0.01236 0.01236 3.59526 D1 0.68511 -0.00005 0.00000 -0.00562 -0.00562 0.67949 D2 -1.44728 -0.00002 0.00000 -0.00500 -0.00500 -1.45229 D3 2.77232 -0.00002 0.00000 -0.00431 -0.00431 2.76801 D4 -2.95676 -0.00004 0.00000 -0.00766 -0.00766 -2.96442 D5 1.19403 -0.00001 0.00000 -0.00704 -0.00704 1.18698 D6 -0.86956 -0.00001 0.00000 -0.00634 -0.00634 -0.87590 D7 -0.68954 0.00005 0.00000 0.00661 0.00661 -0.68292 D8 1.44154 0.00005 0.00000 0.00647 0.00647 1.44801 D9 -2.77301 0.00005 0.00000 0.00614 0.00614 -2.76688 D10 2.95434 0.00003 0.00000 0.00864 0.00864 2.96298 D11 -1.19777 0.00003 0.00000 0.00849 0.00849 -1.18928 D12 0.87086 0.00003 0.00000 0.00816 0.00816 0.87902 D13 1.78217 0.00008 0.00000 0.00150 0.00150 1.78367 D14 -1.81112 0.00010 0.00000 0.00003 0.00003 -1.81110 D15 1.30917 0.00001 0.00000 0.00011 0.00011 1.30928 D16 -2.96267 0.00002 0.00000 0.00022 0.00022 -2.96245 D17 -0.81074 0.00002 0.00000 0.00044 0.00044 -0.81030 D18 -2.87217 -0.00001 0.00000 -0.00111 -0.00111 -2.87328 D19 -0.86082 0.00000 0.00000 -0.00100 -0.00100 -0.86183 D20 1.29111 0.00000 0.00000 -0.00078 -0.00078 1.29033 D21 -0.77340 -0.00002 0.00000 -0.00157 -0.00157 -0.77496 D22 1.23795 -0.00001 0.00000 -0.00145 -0.00145 1.23649 D23 -2.89330 -0.00001 0.00000 -0.00124 -0.00124 -2.89454 D24 -3.00735 -0.00003 0.00000 -0.01376 -0.01377 -3.02112 D25 1.19246 -0.00003 0.00000 -0.01405 -0.01405 1.17841 D26 -0.93446 -0.00003 0.00000 -0.01351 -0.01352 -0.94798 D27 1.17690 -0.00002 0.00000 -0.01372 -0.01372 1.16318 D28 -0.90647 -0.00001 0.00000 -0.01401 -0.01401 -0.92048 D29 -3.03340 -0.00002 0.00000 -0.01347 -0.01347 -3.04687 D30 -0.93466 -0.00002 0.00000 -0.01367 -0.01367 -0.94833 D31 -3.01803 -0.00002 0.00000 -0.01396 -0.01396 -3.03198 D32 1.13823 -0.00002 0.00000 -0.01342 -0.01342 1.12481 D33 3.12864 -0.00002 0.00000 -0.00835 -0.00835 3.12029 D34 1.05555 -0.00001 0.00000 -0.00751 -0.00751 1.04804 D35 -1.10794 -0.00002 0.00000 -0.00875 -0.00875 -1.11670 D36 -1.07723 0.00000 0.00000 -0.00673 -0.00673 -1.08396 D37 3.13286 0.00002 0.00000 -0.00589 -0.00589 3.12697 D38 0.96937 0.00001 0.00000 -0.00713 -0.00713 0.96223 D39 1.05820 -0.00002 0.00000 -0.00711 -0.00711 1.05109 D40 -1.01490 0.00000 0.00000 -0.00627 -0.00627 -1.02116 D41 3.10479 -0.00001 0.00000 -0.00751 -0.00751 3.09729 D42 3.11773 0.00001 0.00000 0.00263 0.00263 3.12036 D43 -1.12541 0.00001 0.00000 0.00294 0.00294 -1.12247 D44 1.02296 0.00001 0.00000 0.00261 0.00261 1.02556 D45 0.99862 0.00000 0.00000 0.00234 0.00234 1.00096 D46 3.03867 -0.00001 0.00000 0.00265 0.00265 3.04131 D47 -1.09616 -0.00001 0.00000 0.00232 0.00232 -1.09384 D48 -1.04840 0.00001 0.00000 0.00255 0.00255 -1.04584 D49 0.99165 0.00001 0.00000 0.00286 0.00286 0.99452 D50 3.14002 0.00001 0.00000 0.00253 0.00253 -3.14064 D51 -1.03064 -0.00002 0.00000 -0.00161 -0.00161 -1.03225 D52 1.08697 -0.00001 0.00000 -0.00105 -0.00105 1.08592 D53 3.13576 -0.00001 0.00000 -0.00117 -0.00117 3.13459 D54 -3.12452 -0.00001 0.00000 -0.00165 -0.00165 -3.12617 D55 -1.00691 0.00000 0.00000 -0.00109 -0.00109 -1.00800 D56 1.04187 0.00000 0.00000 -0.00121 -0.00121 1.04067 D57 1.11738 -0.00001 0.00000 -0.00190 -0.00190 1.11549 D58 -3.04819 -0.00001 0.00000 -0.00134 -0.00134 -3.04953 D59 -0.99940 -0.00001 0.00000 -0.00145 -0.00145 -1.00086 D60 0.82211 -0.00001 0.00000 -0.00239 -0.00239 0.81972 D61 -1.29947 -0.00001 0.00000 -0.00278 -0.00278 -1.30225 D62 2.97377 -0.00001 0.00000 -0.00268 -0.00268 2.97110 D63 -1.27811 -0.00002 0.00000 -0.00225 -0.00225 -1.28036 D64 2.88350 -0.00002 0.00000 -0.00264 -0.00264 2.88086 D65 0.87355 -0.00002 0.00000 -0.00253 -0.00253 0.87102 D66 2.90425 -0.00004 0.00000 -0.00206 -0.00206 2.90219 D67 0.78267 -0.00003 0.00000 -0.00245 -0.00245 0.78022 D68 -1.22728 -0.00003 0.00000 -0.00235 -0.00235 -1.22962 D69 3.00103 -0.00001 0.00000 -0.00006 -0.00006 3.00098 D70 -1.19789 -0.00001 0.00000 -0.00019 -0.00019 -1.19808 D71 0.93242 -0.00001 0.00000 -0.00026 -0.00026 0.93216 D72 -1.18782 0.00000 0.00000 0.00065 0.00065 -1.18717 D73 0.89644 0.00000 0.00000 0.00052 0.00052 0.89696 D74 3.02675 0.00000 0.00000 0.00045 0.00045 3.02720 D75 0.92300 0.00001 0.00000 0.00045 0.00045 0.92344 D76 3.00726 0.00001 0.00000 0.00031 0.00031 3.00757 D77 -1.14562 0.00001 0.00000 0.00024 0.00024 -1.14538 D78 3.09685 0.00000 0.00000 0.00408 0.00408 3.10093 D79 -1.12169 0.00001 0.00000 0.00370 0.00370 -1.11799 D80 1.02578 0.00001 0.00000 0.00397 0.00397 1.02976 D81 1.02458 0.00001 0.00000 0.00298 0.00298 1.02756 D82 3.08922 0.00001 0.00000 0.00260 0.00260 3.09183 D83 -1.04649 0.00001 0.00000 0.00287 0.00287 -1.04361 D84 -1.11200 0.00001 0.00000 0.00344 0.00344 -1.10856 D85 0.95264 0.00001 0.00000 0.00306 0.00306 0.95570 D86 3.10012 0.00001 0.00000 0.00333 0.00333 3.10345 D87 -1.91578 0.00003 0.00000 -0.00396 -0.00396 -1.91974 D88 0.12895 0.00002 0.00000 -0.00472 -0.00472 0.12423 D89 2.19935 0.00005 0.00000 -0.00453 -0.00453 2.19482 D90 -1.56740 0.00006 0.00000 0.00629 0.00629 -1.56112 D91 0.19866 0.00002 0.00000 0.00527 0.00527 0.20393 D92 2.79847 0.00005 0.00000 0.00407 0.00407 2.80254 D93 0.93785 0.00001 0.00000 -0.00989 -0.00989 0.92796 D94 2.99214 0.00002 0.00000 -0.01024 -0.01024 2.98191 D95 -1.21827 0.00002 0.00000 -0.00958 -0.00958 -1.22785 D96 -0.87812 0.00001 0.00000 -0.00993 -0.00993 -0.88805 D97 1.17617 0.00002 0.00000 -0.01028 -0.01028 1.16589 D98 -3.03425 0.00002 0.00000 -0.00962 -0.00962 -3.04387 D99 2.82199 -0.00004 0.00000 -0.00894 -0.00894 2.81305 D100 -1.40690 -0.00003 0.00000 -0.00929 -0.00929 -1.41619 D101 0.66587 -0.00003 0.00000 -0.00863 -0.00863 0.65724 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.035934 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-4.399492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278096 -0.127730 -0.256257 2 6 0 2.403675 -1.141442 -0.186452 3 6 0 3.482617 -0.618002 0.780250 4 1 0 3.122333 -0.736897 1.807517 5 1 0 4.356927 -1.265373 0.674455 6 6 0 3.855086 0.846606 0.556541 7 1 0 4.606288 1.145653 1.291999 8 1 0 4.314955 0.988473 -0.425819 9 6 0 2.965582 -1.365573 -1.608621 10 1 0 3.688760 -2.183194 -1.573110 11 1 0 3.474178 -0.486138 -1.999415 12 1 0 2.165768 -1.643603 -2.297346 13 6 0 1.851152 -2.476459 0.330770 14 1 0 2.669020 -3.198616 0.353638 15 1 0 1.071467 -2.879215 -0.316038 16 1 0 1.477014 -2.396322 1.354081 17 6 0 1.475881 1.374691 -0.264198 18 6 0 2.613966 1.723368 0.712458 19 1 0 2.236611 1.626618 1.736040 20 1 0 2.858996 2.778189 0.563264 21 6 0 1.793057 1.833436 -1.706216 22 1 0 1.791454 2.925256 -1.730641 23 1 0 2.767651 1.493909 -2.053422 24 1 0 1.029047 1.474977 -2.398552 25 6 0 0.181668 2.060549 0.191744 26 1 0 0.360206 3.137190 0.218318 27 1 0 -0.639218 1.878631 -0.503072 28 1 0 -0.104596 1.737698 1.192325 29 8 0 0.215240 -0.544114 -0.875206 30 1 0 -0.614041 -0.844720 -0.176388 31 6 0 -1.398023 -1.093914 0.993844 32 1 0 -1.396731 -2.179731 0.890730 33 8 0 -0.587424 -0.587078 1.919522 34 1 0 0.036547 -1.244324 2.263282 35 6 0 -2.651671 -0.338911 0.726550 36 1 0 -3.074175 -0.621782 -0.237584 37 1 0 -3.378548 -0.609991 1.504462 38 1 0 -2.493636 0.738415 0.769319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516382 0.000000 3 C 2.484879 1.540331 0.000000 4 H 2.833982 2.157786 1.095088 0.000000 5 H 3.411694 2.138156 1.093024 1.757082 0.000000 6 C 2.872429 2.571180 1.527696 2.146940 2.173984 7 H 3.885288 3.502589 2.152906 2.451913 2.501318 8 H 3.239934 2.871728 2.174431 3.063828 2.508423 9 C 2.491737 1.545490 2.555953 3.477039 2.675503 10 H 3.430792 2.158590 2.833836 3.720383 2.518013 11 H 2.826629 2.205047 2.782804 3.831371 2.921649 12 H 2.692931 2.182805 3.501078 4.311268 3.711582 13 C 2.487875 1.534624 2.513479 2.612041 2.804239 14 H 3.425928 2.143378 2.739253 2.894704 2.586383 15 H 2.759880 2.193496 3.482611 3.647611 3.792072 16 H 2.789133 2.192411 2.741194 2.380413 3.167780 17 C 1.515404 2.682867 3.014744 3.385500 4.018885 18 C 2.479822 3.009884 2.498232 2.740529 3.460048 19 H 2.822363 3.374321 2.739412 2.525038 3.739828 20 H 3.408111 4.016578 3.459783 3.738094 4.313532 21 C 2.492737 3.395944 3.879004 4.551912 4.673718 22 H 3.429004 4.392877 4.660395 5.263190 5.470605 23 H 2.842233 3.250097 3.605696 4.473158 4.192941 24 H 2.687028 3.691698 4.528283 5.192807 5.294117 25 C 2.488257 3.915749 4.291530 4.368517 5.359809 26 H 3.424536 4.758813 4.915962 5.016319 5.963590 27 H 2.786126 4.298871 4.986945 5.131187 6.019369 28 H 2.736795 4.059791 4.311290 4.112804 5.402945 29 O 1.298513 2.370745 3.663570 3.960474 4.480539 30 H 2.025003 3.032286 4.212976 4.231784 5.060771 31 C 3.107712 3.980988 4.908437 4.606858 5.766355 32 H 3.561037 4.084294 5.124377 4.831585 5.829872 33 O 2.902616 3.699881 4.226597 3.714470 5.143625 34 H 3.022632 3.408090 3.803559 3.160266 4.603313 35 C 4.056300 5.199438 6.140868 5.887784 7.069758 36 H 4.380263 5.502682 6.635324 6.526286 7.514473 37 H 5.001704 6.047788 6.899285 6.509179 7.807433 38 H 4.003496 5.332075 6.128261 5.898602 7.138234 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093909 1.749423 0.000000 9 C 3.220695 4.172741 2.959959 0.000000 10 H 3.707124 4.486862 3.430432 1.092132 0.000000 11 H 2.907612 3.844193 2.314646 1.088482 1.762890 12 H 4.147241 5.159408 3.879361 1.091488 1.770644 13 C 3.887092 4.651283 4.318392 2.497451 2.662248 14 H 4.220396 4.848319 4.566001 2.701565 2.404850 15 H 4.731984 5.592880 5.048889 2.747646 2.985783 16 H 4.099741 4.726711 4.762225 3.472158 3.675008 17 C 2.571595 3.503378 2.869778 3.396429 4.389605 18 C 1.527547 2.153827 2.174652 3.879768 4.651906 19 H 2.149208 2.458428 3.066003 4.546577 5.251083 20 H 2.173304 2.499852 2.510216 4.679659 5.465155 21 C 3.216498 4.168526 2.951838 3.408518 4.443504 22 H 3.716256 4.497403 3.438276 4.450245 5.451683 23 H 2.900590 3.833238 2.301892 2.900631 3.821024 24 H 4.136897 5.150270 3.863360 3.527447 4.597569 25 C 3.885965 4.650253 4.314486 4.767578 5.781328 26 H 4.192297 4.811261 4.546641 5.513671 6.526483 27 H 4.731450 5.592394 5.034102 4.974102 6.031153 28 H 4.108205 4.748988 4.765728 5.186674 6.116418 29 O 4.151202 5.180096 4.399822 2.962613 3.903716 30 H 4.834342 5.776641 5.264771 3.890538 4.717673 31 C 5.617117 6.415318 6.244188 5.087993 5.800960 32 H 6.070583 6.874259 6.662895 5.093073 5.650906 33 O 4.863030 5.510969 5.658295 5.067317 5.747331 34 H 4.676130 5.247658 5.524620 4.856499 5.379409 35 C 6.616058 7.429780 7.184968 6.169326 6.992201 36 H 7.127514 8.028261 7.564893 6.237919 7.068163 37 H 7.439468 8.178327 8.091419 7.107052 7.867227 38 H 6.353208 7.130775 6.917210 6.315412 7.228056 11 12 13 14 15 11 H 0.000000 12 H 1.772124 0.000000 13 C 3.467759 2.774820 0.000000 14 H 3.680036 3.114328 1.091303 0.000000 15 H 3.785973 2.578723 1.090175 1.761437 0.000000 16 H 4.345503 3.791291 1.092505 1.750840 1.785204 17 C 3.235252 3.704016 3.914866 4.766596 4.273401 18 C 3.602240 4.538314 4.285571 4.935353 4.961943 19 H 4.466422 5.193031 4.354148 5.037945 5.086366 20 H 4.195426 5.311864 5.355477 5.983496 5.997887 21 C 2.879680 3.546569 4.767377 5.507436 4.966122 22 H 3.813320 4.619063 5.781999 6.528104 6.017588 23 H 2.103018 3.204020 4.721034 5.274794 5.001975 24 H 3.159739 3.320831 4.872258 5.666262 4.826763 25 C 4.703978 4.883949 4.836419 5.819960 5.044883 26 H 5.267226 5.696017 5.809357 6.744729 6.081822 27 H 4.975058 4.847010 5.085671 6.120199 5.059499 28 H 5.285856 5.363353 4.725076 5.723944 4.997416 29 O 3.447881 2.652531 2.804379 3.818046 2.549214 30 H 4.490606 3.586644 2.999493 4.074340 2.645677 31 C 5.750420 4.882079 3.592803 4.623902 3.316846 32 H 5.911594 4.810682 3.309131 4.225747 2.835061 33 O 5.644897 5.145706 3.469949 4.458313 3.606042 34 H 5.528357 5.048993 2.923277 3.794194 3.224410 35 C 6.706607 5.835571 5.000117 6.052002 4.626217 36 H 6.782579 5.722215 5.293553 6.322492 4.721070 37 H 7.697555 6.801584 5.675475 6.678208 5.316600 38 H 6.691803 6.065352 5.422631 6.505846 5.193766 16 17 18 19 20 16 H 0.000000 17 C 4.103579 0.000000 18 C 4.321595 1.539698 0.000000 19 H 4.111803 2.154792 1.095207 0.000000 20 H 5.413947 2.137173 1.093136 1.757521 0.000000 21 C 5.230311 1.546112 2.556558 3.476872 2.679426 22 H 6.159024 2.157382 2.844256 3.728606 2.534418 23 H 5.330170 2.210024 2.779633 3.828790 2.916293 24 H 5.410164 2.182930 3.500292 4.309994 3.717449 25 C 4.784626 1.534037 2.510160 2.606901 2.796626 26 H 5.758209 2.141018 2.706012 2.847140 2.547906 27 H 5.118856 2.187387 3.476323 3.653427 3.766136 28 H 4.429196 2.179711 2.760626 2.406079 3.203314 29 O 3.161087 2.375786 3.662790 3.951787 4.482893 30 H 3.020317 3.049799 4.219615 4.229788 5.072923 31 C 3.176771 3.991992 4.910428 4.600295 5.770683 32 H 2.918908 4.713775 5.599255 5.329542 6.542126 33 O 2.802676 3.588091 4.128445 3.592949 5.004225 34 H 2.056378 3.913959 4.225558 3.655212 5.199701 35 C 4.655403 4.577630 5.655097 5.364482 6.333279 36 H 5.137676 4.968866 6.225533 6.095486 6.885033 37 H 5.175914 5.534673 6.479357 6.048641 7.160487 38 H 5.092601 4.150912 5.202015 4.909041 5.731824 21 22 23 24 25 21 C 0.000000 22 H 1.092095 0.000000 23 H 1.088882 1.762357 0.000000 24 H 1.091574 1.769373 1.772630 0.000000 25 C 2.500081 2.652300 3.471189 2.787575 0.000000 26 H 2.730690 2.427310 3.695534 3.171484 1.091668 27 H 2.713956 2.917279 3.762759 2.557125 1.090742 28 H 3.465803 3.680901 4.340980 3.774727 1.089653 29 O 2.972007 3.905477 3.472251 2.656989 2.814920 30 H 3.912418 4.734431 4.519766 3.608149 3.034677 31 C 5.103204 5.809416 5.773689 4.898797 3.617931 32 H 5.746684 6.564831 6.285359 5.482760 4.578198 33 O 4.967046 5.596360 5.601010 5.050822 3.253713 34 H 5.321170 6.034611 5.795755 5.487472 3.903142 35 C 5.512988 6.036053 6.360543 5.157919 3.751164 36 H 5.645788 6.203632 6.473048 5.089460 4.240252 37 H 6.559291 7.049312 7.406801 6.245599 4.640060 38 H 5.069821 5.421630 6.018287 4.794499 3.039553 26 27 28 29 30 26 H 0.000000 27 H 1.761597 0.000000 28 H 1.767289 1.783271 0.000000 29 O 3.843021 2.595819 3.095746 0.000000 30 H 4.118320 2.742991 2.966781 1.125353 0.000000 31 C 4.647048 3.413586 3.119354 2.529475 1.430443 32 H 5.639913 4.357386 4.136039 2.896934 1.879786 33 O 4.202650 3.457075 2.483248 2.908027 2.111854 34 H 4.846061 4.226373 3.171644 3.220611 2.556353 35 C 4.627416 3.237194 3.319162 3.290426 2.285404 36 H 5.112015 3.500224 4.053416 3.351544 2.470973 37 H 5.447368 4.210388 4.040772 4.310740 3.243895 38 H 3.768572 2.521495 2.623930 3.418677 2.633165 31 32 33 34 35 31 C 0.000000 32 H 1.090702 0.000000 33 O 1.330727 2.061537 0.000000 34 H 1.921480 2.193894 0.969270 0.000000 35 C 1.487653 2.233930 2.397058 3.226118 0.000000 36 H 2.132794 2.552276 3.292149 4.039614 1.089991 37 H 2.101760 2.601605 2.821910 3.555427 1.098628 38 H 2.146675 3.119858 2.591051 3.544716 1.089695 36 37 38 36 H 0.000000 37 H 1.768476 0.000000 38 H 1.789139 1.772486 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8861253 0.5453827 0.4519252 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5763431695 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735186632 A.U. after 10 cycles Convg = 0.3662D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013519 -0.000039672 0.000010315 2 6 -0.000005612 -0.000001045 -0.000004512 3 6 -0.000005237 0.000003678 0.000002526 4 1 -0.000022480 -0.000013090 0.000002366 5 1 0.000001996 -0.000000028 0.000001724 6 6 0.000001566 -0.000000488 0.000001530 7 1 -0.000003482 -0.000000207 0.000009640 8 1 -0.000002379 0.000004650 0.000008459 9 6 0.000005542 0.000003838 0.000003247 10 1 -0.000000059 -0.000000484 -0.000000774 11 1 0.000006892 0.000002137 0.000008423 12 1 0.000002898 0.000015263 -0.000005265 13 6 -0.000000842 0.000000712 0.000017128 14 1 0.000001282 -0.000000940 -0.000014607 15 1 -0.000002176 0.000006118 -0.000007140 16 1 -0.000018230 0.000027823 -0.000014343 17 6 -0.000016745 -0.000012481 0.000005848 18 6 -0.000006185 -0.000002119 0.000009939 19 1 -0.000005094 0.000000170 0.000009342 20 1 -0.000003509 0.000002195 0.000007706 21 6 0.000004754 0.000007308 0.000010763 22 1 0.000004768 0.000003458 0.000004377 23 1 0.000006614 0.000004713 0.000001545 24 1 0.000001256 0.000009756 0.000001960 25 6 0.000011715 0.000007765 0.000008037 26 1 -0.000000606 -0.000001175 0.000003140 27 1 0.000002180 -0.000000870 0.000001455 28 1 -0.000004465 -0.000009539 -0.000001165 29 8 -0.000105845 -0.000027673 -0.000044095 30 1 0.000127391 0.000096795 0.000050200 31 6 0.000011127 -0.000081103 -0.000020167 32 1 0.000027569 -0.000000087 -0.000035368 33 8 -0.000017287 -0.000004841 0.000030212 34 1 0.000030059 -0.000024387 -0.000012726 35 6 -0.000025565 0.000024555 -0.000031839 36 1 -0.000022823 -0.000008956 0.000001290 37 1 0.000002723 0.000006104 0.000007517 38 1 0.000004770 0.000002151 -0.000026689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127391 RMS 0.000023804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240931 RMS 0.000028257 Search for a saddle point. Step number 28 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.03680 0.00156 0.00180 0.00278 0.00360 Eigenvalues --- 0.00402 0.00503 0.00568 0.00840 0.01012 Eigenvalues --- 0.01226 0.01351 0.01679 0.02282 0.02421 Eigenvalues --- 0.03214 0.03618 0.03830 0.03835 0.03935 Eigenvalues --- 0.04031 0.04239 0.04297 0.04356 0.04376 Eigenvalues --- 0.04410 0.04481 0.04575 0.04588 0.04659 Eigenvalues --- 0.04675 0.04752 0.04762 0.04808 0.05591 Eigenvalues --- 0.05811 0.06019 0.06459 0.06768 0.07080 Eigenvalues --- 0.07389 0.07926 0.08216 0.08658 0.10188 Eigenvalues --- 0.10469 0.10834 0.11715 0.11830 0.11901 Eigenvalues --- 0.12176 0.12308 0.12554 0.12700 0.13870 Eigenvalues --- 0.14228 0.14429 0.14531 0.14646 0.14944 Eigenvalues --- 0.15203 0.15405 0.15452 0.15762 0.17274 Eigenvalues --- 0.17485 0.18145 0.18249 0.18862 0.20990 Eigenvalues --- 0.22525 0.23671 0.24855 0.25982 0.26202 Eigenvalues --- 0.26287 0.26491 0.26920 0.27658 0.29514 Eigenvalues --- 0.30259 0.31542 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33638 0.33660 0.33766 Eigenvalues --- 0.33848 0.33906 0.33920 0.33997 0.34024 Eigenvalues --- 0.34125 0.34212 0.34507 0.34670 0.34806 Eigenvalues --- 0.34966 0.38074 0.38289 0.38540 0.38994 Eigenvalues --- 0.44040 0.51924 0.542661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D101 D92 1 0.58455 -0.54810 0.16857 -0.14539 0.13870 D100 D6 D12 D96 D99 1 -0.12905 -0.12319 0.12272 0.11930 -0.11515 RFO step: Lambda0=6.941445245D-08 Lambda=-1.89002530D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239796 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86555 -0.00006 0.00000 -0.00026 -0.00026 2.86529 R2 2.86370 -0.00001 0.00000 -0.00018 -0.00018 2.86352 R3 2.45383 -0.00003 0.00000 0.00002 0.00002 2.45385 R4 2.91080 -0.00001 0.00000 0.00003 0.00003 2.91083 R5 2.92055 -0.00001 0.00000 -0.00003 -0.00003 2.92052 R6 2.90002 -0.00002 0.00000 -0.00005 -0.00005 2.89997 R7 2.06942 0.00001 0.00000 0.00001 0.00001 2.06942 R8 2.06552 0.00000 0.00000 0.00001 0.00001 2.06552 R9 2.88693 0.00001 0.00000 0.00004 0.00004 2.88697 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06718 R12 2.88665 0.00000 0.00000 0.00002 0.00002 2.88666 R13 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R14 2.05693 0.00000 0.00000 0.00001 0.00001 2.05695 R15 2.06261 0.00000 0.00000 0.00001 0.00001 2.06262 R16 2.06226 0.00000 0.00000 -0.00002 -0.00002 2.06225 R17 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R18 2.06453 0.00000 0.00000 -0.00009 -0.00009 2.06444 R19 2.90961 -0.00001 0.00000 -0.00001 -0.00001 2.90960 R20 2.92173 0.00001 0.00000 0.00004 0.00004 2.92177 R21 2.89891 -0.00001 0.00000 0.00000 0.00000 2.89891 R22 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 R23 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05769 0.00001 0.00000 0.00001 0.00001 2.05770 R26 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R27 2.06295 0.00000 0.00000 -0.00001 -0.00001 2.06294 R28 2.06120 0.00000 0.00000 0.00001 0.00001 2.06121 R29 2.05914 0.00000 0.00000 0.00001 0.00001 2.05916 R30 2.12661 -0.00011 0.00000 -0.00025 -0.00025 2.12636 R31 2.70315 -0.00002 0.00000 -0.00007 -0.00007 2.70308 R32 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R33 2.51471 0.00002 0.00000 0.00012 0.00012 2.51483 R34 2.81126 0.00005 0.00000 0.00017 0.00017 2.81142 R35 1.83165 0.00003 0.00000 0.00002 0.00002 1.83167 R36 2.05978 0.00000 0.00000 -0.00007 -0.00007 2.05972 R37 2.07611 0.00001 0.00000 0.00002 0.00002 2.07613 R38 2.05923 0.00000 0.00000 0.00008 0.00008 2.05930 A1 2.17261 0.00002 0.00000 0.00002 0.00002 2.17263 A2 1.99890 0.00001 0.00000 0.00019 0.00019 1.99909 A3 2.00672 -0.00001 0.00000 0.00009 0.00009 2.00681 A4 1.89827 0.00000 0.00000 -0.00016 -0.00016 1.89811 A5 1.90124 0.00002 0.00000 0.00026 0.00026 1.90150 A6 1.90691 -0.00003 0.00000 -0.00031 -0.00031 1.90660 A7 1.95209 0.00000 0.00000 0.00007 0.00007 1.95216 A8 1.91378 0.00000 0.00000 -0.00005 -0.00005 1.91372 A9 1.89113 0.00002 0.00000 0.00019 0.00019 1.89132 A10 1.89798 -0.00001 0.00000 -0.00019 -0.00019 1.89779 A11 1.87369 0.00000 0.00000 0.00005 0.00005 1.87374 A12 1.98741 0.00000 0.00000 0.00008 0.00008 1.98749 A13 1.86467 0.00000 0.00000 0.00002 0.00002 1.86469 A14 1.89829 0.00000 0.00000 0.00010 0.00010 1.89838 A15 1.93758 0.00000 0.00000 -0.00006 -0.00006 1.93752 A16 1.90852 0.00001 0.00000 -0.00006 -0.00006 1.90846 A17 1.93728 0.00000 0.00000 -0.00002 -0.00002 1.93726 A18 1.91476 -0.00002 0.00000 0.00014 0.00014 1.91490 A19 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A20 1.90996 0.00000 0.00000 -0.00007 -0.00007 1.90989 A21 1.93777 0.00001 0.00000 -0.00001 -0.00001 1.93775 A22 1.89589 0.00000 0.00000 -0.00005 -0.00005 1.89584 A23 1.96394 0.00000 0.00000 -0.00004 -0.00004 1.96390 A24 1.92961 0.00000 0.00000 0.00006 0.00006 1.92967 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89129 0.00000 0.00000 0.00000 0.00000 1.89129 A27 1.89827 0.00000 0.00000 0.00003 0.00003 1.89830 A28 1.88904 0.00001 0.00000 0.00013 0.00013 1.88917 A29 1.95943 0.00000 0.00000 0.00003 0.00003 1.95945 A30 1.95538 -0.00004 0.00000 -0.00043 -0.00043 1.95496 A31 1.87964 0.00000 0.00000 0.00009 0.00009 1.87973 A32 1.86039 0.00002 0.00000 0.00020 0.00020 1.86059 A33 1.91549 0.00001 0.00000 0.00001 0.00001 1.91550 A34 1.89406 0.00000 0.00000 -0.00013 -0.00013 1.89394 A35 1.90268 0.00000 0.00000 0.00002 0.00002 1.90271 A36 1.90879 0.00001 0.00000 0.00001 0.00001 1.90880 A37 1.95280 0.00000 0.00000 0.00005 0.00005 1.95286 A38 1.91116 0.00000 0.00000 0.00001 0.00001 1.91117 A39 1.89402 0.00000 0.00000 0.00003 0.00003 1.89405 A40 1.98869 0.00000 0.00000 -0.00004 -0.00004 1.98865 A41 1.90142 0.00000 0.00000 0.00003 0.00003 1.90145 A42 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 A43 1.89457 0.00000 0.00000 -0.00002 -0.00002 1.89455 A44 1.87301 0.00000 0.00000 0.00003 0.00003 1.87304 A45 1.86506 0.00000 0.00000 0.00001 0.00001 1.86506 A46 1.89356 0.00001 0.00000 0.00002 0.00002 1.89358 A47 1.96979 0.00000 0.00000 0.00003 0.00003 1.96983 A48 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A49 1.88170 0.00000 0.00000 -0.00002 -0.00002 1.88168 A50 1.88924 0.00000 0.00000 -0.00003 -0.00003 1.88921 A51 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A52 1.88620 0.00000 0.00000 0.00001 0.00001 1.88621 A53 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A54 1.94131 0.00000 0.00000 -0.00002 -0.00002 1.94129 A55 1.87872 0.00000 0.00000 0.00005 0.00005 1.87877 A56 1.88896 0.00000 0.00000 0.00003 0.00003 1.88899 A57 1.91538 0.00000 0.00000 -0.00006 -0.00006 1.91532 A58 1.97451 -0.00024 0.00000 -0.00059 -0.00059 1.97392 A59 1.66638 -0.00002 0.00000 0.00030 0.00030 1.66668 A60 1.74049 -0.00002 0.00000 0.00003 0.00003 1.74052 A61 1.79923 0.00002 0.00000 -0.00049 -0.00049 1.79874 A62 2.03109 -0.00002 0.00000 -0.00002 -0.00002 2.03106 A63 2.08203 0.00003 0.00000 0.00039 0.00039 2.08242 A64 2.03198 -0.00001 0.00000 -0.00027 -0.00027 2.03171 A65 1.96122 -0.00001 0.00000 0.00023 0.00023 1.96145 A66 1.93250 0.00002 0.00000 -0.00010 -0.00010 1.93241 A67 1.88084 -0.00001 0.00000 -0.00003 -0.00003 1.88081 A68 1.95248 0.00000 0.00000 0.00011 0.00011 1.95260 A69 1.88160 -0.00001 0.00000 0.00034 0.00034 1.88194 A70 1.92570 -0.00001 0.00000 -0.00003 -0.00003 1.92568 A71 1.88820 0.00000 0.00000 -0.00030 -0.00030 1.88791 A72 3.26082 0.00019 0.00000 0.00188 0.00188 3.26270 A73 3.59526 -0.00003 0.00000 -0.00343 -0.00343 3.59182 D1 0.67949 0.00000 0.00000 0.00081 0.00081 0.68030 D2 -1.45229 0.00000 0.00000 0.00066 0.00066 -1.45162 D3 2.76801 -0.00001 0.00000 0.00046 0.00046 2.76848 D4 -2.96442 0.00003 0.00000 0.00150 0.00150 -2.96292 D5 1.18698 0.00002 0.00000 0.00136 0.00136 1.18834 D6 -0.87590 0.00001 0.00000 0.00116 0.00116 -0.87474 D7 -0.68292 0.00000 0.00000 -0.00093 -0.00093 -0.68386 D8 1.44801 0.00001 0.00000 -0.00093 -0.00093 1.44707 D9 -2.76688 0.00001 0.00000 -0.00088 -0.00088 -2.76775 D10 2.96298 -0.00002 0.00000 -0.00165 -0.00165 2.96132 D11 -1.18928 -0.00002 0.00000 -0.00165 -0.00165 -1.19093 D12 0.87902 -0.00002 0.00000 -0.00160 -0.00160 0.87743 D13 1.78367 -0.00013 0.00000 -0.00006 -0.00006 1.78361 D14 -1.81110 -0.00010 0.00000 0.00054 0.00054 -1.81056 D15 1.30928 -0.00001 0.00000 0.00000 0.00000 1.30928 D16 -2.96245 -0.00002 0.00000 -0.00004 -0.00004 -2.96249 D17 -0.81030 -0.00001 0.00000 -0.00003 -0.00003 -0.81033 D18 -2.87328 0.00001 0.00000 0.00026 0.00026 -2.87302 D19 -0.86183 0.00000 0.00000 0.00022 0.00022 -0.86161 D20 1.29033 0.00001 0.00000 0.00023 0.00023 1.29055 D21 -0.77496 0.00003 0.00000 0.00051 0.00051 -0.77446 D22 1.23649 0.00002 0.00000 0.00046 0.00046 1.23696 D23 -2.89454 0.00003 0.00000 0.00047 0.00047 -2.89407 D24 -3.02112 0.00001 0.00000 0.00175 0.00175 -3.01937 D25 1.17841 0.00001 0.00000 0.00181 0.00181 1.18022 D26 -0.94798 0.00001 0.00000 0.00175 0.00175 -0.94623 D27 1.16318 0.00000 0.00000 0.00174 0.00174 1.16491 D28 -0.92048 0.00001 0.00000 0.00180 0.00180 -0.91868 D29 -3.04687 0.00001 0.00000 0.00174 0.00174 -3.04513 D30 -0.94833 -0.00001 0.00000 0.00164 0.00164 -0.94669 D31 -3.03198 -0.00001 0.00000 0.00170 0.00170 -3.03029 D32 1.12481 -0.00001 0.00000 0.00163 0.00163 1.12645 D33 3.12029 0.00001 0.00000 0.00058 0.00058 3.12087 D34 1.04804 0.00001 0.00000 0.00037 0.00037 1.04841 D35 -1.11670 0.00002 0.00000 0.00066 0.00066 -1.11604 D36 -1.08396 -0.00001 0.00000 0.00017 0.00017 -1.08380 D37 3.12697 -0.00001 0.00000 -0.00005 -0.00005 3.12692 D38 0.96223 0.00000 0.00000 0.00024 0.00024 0.96248 D39 1.05109 0.00000 0.00000 0.00034 0.00034 1.05143 D40 -1.02116 -0.00001 0.00000 0.00012 0.00012 -1.02104 D41 3.09729 0.00001 0.00000 0.00041 0.00041 3.09770 D42 3.12036 0.00000 0.00000 -0.00045 -0.00045 3.11991 D43 -1.12247 0.00000 0.00000 -0.00049 -0.00049 -1.12295 D44 1.02556 0.00000 0.00000 -0.00042 -0.00042 1.02515 D45 1.00096 0.00001 0.00000 -0.00032 -0.00032 1.00063 D46 3.04131 0.00001 0.00000 -0.00036 -0.00036 3.04095 D47 -1.09384 0.00001 0.00000 -0.00029 -0.00029 -1.09413 D48 -1.04584 0.00000 0.00000 -0.00037 -0.00037 -1.04622 D49 0.99452 0.00000 0.00000 -0.00041 -0.00041 0.99410 D50 -3.14064 0.00001 0.00000 -0.00034 -0.00034 -3.14098 D51 -1.03225 0.00000 0.00000 0.00035 0.00035 -1.03190 D52 1.08592 0.00000 0.00000 0.00031 0.00031 1.08623 D53 3.13459 0.00000 0.00000 0.00034 0.00034 3.13492 D54 -3.12617 0.00001 0.00000 0.00037 0.00037 -3.12580 D55 -1.00800 0.00000 0.00000 0.00034 0.00034 -1.00766 D56 1.04067 0.00000 0.00000 0.00036 0.00036 1.04103 D57 1.11549 0.00000 0.00000 0.00042 0.00042 1.11591 D58 -3.04953 0.00000 0.00000 0.00038 0.00038 -3.04914 D59 -1.00086 0.00000 0.00000 0.00041 0.00041 -1.00045 D60 0.81972 -0.00001 0.00000 0.00023 0.00023 0.81995 D61 -1.30225 0.00000 0.00000 0.00023 0.00023 -1.30202 D62 2.97110 0.00000 0.00000 0.00022 0.00022 2.97132 D63 -1.28036 0.00000 0.00000 0.00025 0.00025 -1.28011 D64 2.88086 0.00000 0.00000 0.00026 0.00026 2.88112 D65 0.87102 0.00000 0.00000 0.00025 0.00025 0.87127 D66 2.90219 0.00000 0.00000 0.00017 0.00017 2.90236 D67 0.78022 0.00000 0.00000 0.00018 0.00018 0.78039 D68 -1.22962 0.00000 0.00000 0.00017 0.00017 -1.22945 D69 3.00098 0.00000 0.00000 -0.00070 -0.00070 3.00027 D70 -1.19808 0.00000 0.00000 -0.00070 -0.00070 -1.19878 D71 0.93216 0.00000 0.00000 -0.00067 -0.00067 0.93149 D72 -1.18717 0.00000 0.00000 -0.00081 -0.00081 -1.18798 D73 0.89696 0.00000 0.00000 -0.00081 -0.00081 0.89615 D74 3.02720 0.00000 0.00000 -0.00078 -0.00078 3.02642 D75 0.92344 0.00000 0.00000 -0.00075 -0.00075 0.92270 D76 3.00757 0.00000 0.00000 -0.00074 -0.00074 3.00683 D77 -1.14538 0.00000 0.00000 -0.00071 -0.00071 -1.14609 D78 3.10093 0.00000 0.00000 -0.00067 -0.00067 3.10026 D79 -1.11799 0.00000 0.00000 -0.00060 -0.00060 -1.11859 D80 1.02976 0.00000 0.00000 -0.00070 -0.00070 1.02905 D81 1.02756 0.00000 0.00000 -0.00053 -0.00053 1.02703 D82 3.09183 0.00000 0.00000 -0.00046 -0.00046 3.09136 D83 -1.04361 0.00000 0.00000 -0.00056 -0.00056 -1.04417 D84 -1.10856 0.00000 0.00000 -0.00062 -0.00062 -1.10918 D85 0.95570 0.00000 0.00000 -0.00055 -0.00055 0.95515 D86 3.10345 0.00000 0.00000 -0.00065 -0.00065 3.10280 D87 -1.91974 -0.00001 0.00000 0.00115 0.00115 -1.91858 D88 0.12423 -0.00005 0.00000 0.00115 0.00115 0.12538 D89 2.19482 -0.00004 0.00000 0.00111 0.00111 2.19593 D90 -1.56112 0.00003 0.00000 -0.00122 -0.00122 -1.56234 D91 0.20393 -0.00001 0.00000 -0.00087 -0.00087 0.20306 D92 2.80254 0.00001 0.00000 -0.00056 -0.00056 2.80198 D93 0.92796 0.00002 0.00000 0.00801 0.00801 0.93597 D94 2.98191 0.00002 0.00000 0.00834 0.00834 2.99025 D95 -1.22785 0.00002 0.00000 0.00803 0.00803 -1.21982 D96 -0.88805 0.00001 0.00000 0.00781 0.00781 -0.88024 D97 1.16589 0.00001 0.00000 0.00815 0.00815 1.17404 D98 -3.04387 0.00001 0.00000 0.00783 0.00783 -3.03604 D99 2.81305 0.00001 0.00000 0.00764 0.00764 2.82069 D100 -1.41619 0.00001 0.00000 0.00798 0.00798 -1.40822 D101 0.65724 0.00001 0.00000 0.00766 0.00766 0.66490 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014327 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-9.103033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.277969 -0.127217 -0.257031 2 6 0 2.403161 -1.141159 -0.187258 3 6 0 3.481565 -0.618393 0.780433 4 1 0 3.120440 -0.737913 1.807335 5 1 0 4.355877 -1.265808 0.674893 6 6 0 3.854468 0.846300 0.557845 7 1 0 4.604904 1.144834 1.294296 8 1 0 4.315463 0.988565 -0.423926 9 6 0 2.965929 -1.364929 -1.609124 10 1 0 3.687514 -2.183965 -1.573721 11 1 0 3.476595 -0.486067 -1.998520 12 1 0 2.166255 -1.640756 -2.298902 13 6 0 1.849699 -2.476018 0.329289 14 1 0 2.667196 -3.198559 0.352875 15 1 0 1.070319 -2.878338 -0.318150 16 1 0 1.474713 -2.395402 1.352198 17 6 0 1.476137 1.375057 -0.264904 18 6 0 2.613409 1.723327 0.712836 19 1 0 2.235088 1.626465 1.736055 20 1 0 2.858819 2.778125 0.564066 21 6 0 1.794799 1.833645 -1.706667 22 1 0 1.792790 2.925459 -1.731333 23 1 0 2.769926 1.494450 -2.052717 24 1 0 1.031705 1.474763 -2.399802 25 6 0 0.181707 2.061295 0.189838 26 1 0 0.360703 3.137836 0.217154 27 1 0 -0.638457 1.880044 -0.506012 28 1 0 -0.105899 1.738051 1.189915 29 8 0 0.214592 -0.543351 -0.875272 30 1 0 -0.613974 -0.843150 -0.175471 31 6 0 -1.396973 -1.094699 0.994870 32 1 0 -1.394044 -2.180446 0.891082 33 8 0 -0.586842 -0.587195 1.920687 34 1 0 0.037807 -1.243759 2.264542 35 6 0 -2.651622 -0.340899 0.728387 36 1 0 -3.078133 -0.629364 -0.232281 37 1 0 -3.375171 -0.606979 1.511130 38 1 0 -2.493259 0.736675 0.764132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516247 0.000000 3 C 2.484637 1.540345 0.000000 4 H 2.833595 2.157660 1.095091 0.000000 5 H 3.411509 2.138210 1.093027 1.757101 0.000000 6 C 2.872300 2.571276 1.527719 2.147033 2.173962 7 H 3.885001 3.502632 2.152885 2.451852 2.501374 8 H 3.240246 2.872043 2.174438 3.063875 2.508233 9 C 2.491846 1.545473 2.556009 3.476955 2.675540 10 H 3.430714 2.158539 2.834691 3.720777 2.519124 11 H 2.827634 2.205012 2.782106 3.830771 2.920320 12 H 2.692413 2.182834 3.501081 4.311238 3.711938 13 C 2.487471 1.534597 2.513421 2.611592 2.804457 14 H 3.425650 2.143445 2.739208 2.894074 2.586671 15 H 2.759623 2.193489 3.482578 3.647205 3.792266 16 H 2.788007 2.192046 2.740826 2.379672 3.167938 17 C 1.515309 2.682675 3.014683 3.385639 4.018742 18 C 2.479629 3.009925 2.498382 2.740932 3.460139 19 H 2.822033 3.374481 2.739763 2.525710 3.740194 20 H 3.407976 4.016577 3.459908 3.738541 4.313567 21 C 2.492698 3.395316 3.878575 4.551752 4.673068 22 H 3.428913 4.392505 4.660453 5.263566 5.470472 23 H 2.842575 3.249752 3.605173 4.472841 4.192149 24 H 2.686718 3.690433 4.527363 5.192182 5.292882 25 C 2.488186 3.915708 4.291689 4.368983 5.359906 26 H 3.424442 4.758674 4.915925 5.016598 5.963474 27 H 2.786355 4.298920 4.987154 5.131723 6.019493 28 H 2.736416 4.059783 4.311659 4.113499 5.403320 29 O 1.298522 2.370775 3.663346 3.959570 4.480536 30 H 2.024514 3.031840 4.211615 4.229473 5.059760 31 C 3.107827 3.980026 4.906423 4.603740 5.764282 32 H 3.559994 4.081875 5.120919 4.827110 5.826225 33 O 2.903714 3.700058 4.225291 3.712076 5.142275 34 H 3.023739 3.408336 3.801728 3.157142 4.601435 35 C 4.056894 5.199005 6.139682 5.885444 7.068477 36 H 4.385019 5.505321 6.637421 6.526418 7.516152 37 H 5.000827 6.046403 6.895569 6.503679 7.804003 38 H 4.001405 5.329760 6.126582 5.897144 7.136426 6 7 8 9 10 6 C 0.000000 7 H 1.092995 0.000000 8 H 1.093906 1.749424 0.000000 9 C 3.220992 4.173128 2.960553 0.000000 10 H 3.708632 4.488656 3.432390 1.092135 0.000000 11 H 2.907403 3.843899 2.314646 1.088489 1.762896 12 H 4.146868 5.159224 3.879170 1.091491 1.770647 13 C 3.887046 4.651125 4.318641 2.497585 2.661636 14 H 4.220487 4.848304 4.566422 2.702014 2.404625 15 H 4.731995 5.592780 5.049266 2.747792 2.984682 16 H 4.099129 4.725962 4.761901 3.472035 3.674534 17 C 2.571567 3.503325 2.869919 3.396164 4.389742 18 C 1.527555 2.153787 2.174647 3.879832 4.652846 19 H 2.149239 2.458281 3.066006 4.546734 5.252003 20 H 2.173317 2.499937 2.510073 4.679650 5.466188 21 C 3.216381 4.168565 2.951836 3.407629 4.443112 22 H 3.716686 4.498116 3.438714 4.449564 5.451701 23 H 2.900235 3.832997 2.301644 2.900214 3.821275 24 H 4.136500 5.150046 3.863100 3.525655 4.595871 25 C 3.885977 4.650204 4.314556 4.767302 5.781268 26 H 4.192088 4.810980 4.546479 5.513383 6.526598 27 H 4.731468 5.592358 5.034163 4.973762 6.030771 28 H 4.108436 4.749154 4.765990 5.186448 6.116362 29 O 4.151343 5.179946 4.400866 2.963678 3.903926 30 H 4.833111 5.774857 5.264623 3.891442 4.717593 31 C 5.615701 6.413087 6.243788 5.088097 5.799670 32 H 6.067875 6.870767 6.661107 5.091705 5.647787 33 O 4.861839 5.508767 5.657987 5.068197 5.747233 34 H 4.674191 5.244533 5.523538 4.857353 5.379277 35 C 6.615719 7.428649 7.185790 6.170047 6.991512 36 H 7.131819 8.031642 7.570977 6.242391 7.070378 37 H 7.435620 8.172971 8.089255 7.107744 7.866684 38 H 6.352024 7.129627 6.916186 6.312830 7.224795 11 12 13 14 15 11 H 0.000000 12 H 1.772153 0.000000 13 C 3.467764 2.775834 0.000000 14 H 3.679918 3.116025 1.091295 0.000000 15 H 3.786393 2.579935 1.090171 1.761486 0.000000 16 H 4.345158 3.791866 1.092454 1.750921 1.785168 17 C 3.235898 3.702505 3.914510 4.766365 4.273043 18 C 3.602494 4.537353 4.285424 4.935325 4.961792 19 H 4.466674 5.192336 4.354065 5.037932 5.086226 20 H 4.195646 5.310625 5.355320 5.983483 5.997717 21 C 2.880049 3.544036 4.766689 5.506893 4.965444 22 H 3.813804 4.616485 5.781466 6.527795 6.016902 23 H 2.103512 3.202272 4.720740 5.274634 5.001866 24 H 3.159647 3.317204 4.870905 5.664980 4.825376 25 C 4.704705 4.882360 4.836202 5.819820 5.044567 26 H 5.267890 5.694339 5.809048 6.744497 6.081484 27 H 4.975913 4.845296 5.085658 6.120232 5.059388 28 H 5.286500 5.361984 4.724767 5.723707 4.996879 29 O 3.450454 2.653302 2.803523 3.817557 2.548493 30 H 4.492635 3.588148 2.998453 4.073472 2.645597 31 C 5.751737 4.883002 3.590532 4.621240 3.315557 32 H 5.911332 4.810716 3.305275 4.221362 2.832380 33 O 5.646409 5.147277 3.469429 4.457132 3.606648 34 H 5.529291 5.051031 2.923460 3.793337 3.226178 35 C 6.709109 5.836612 4.997990 6.049551 4.624573 36 H 6.790037 5.726906 5.292355 6.320758 4.719630 37 H 7.699283 6.803855 5.673563 6.675930 5.316739 38 H 6.690778 6.061801 5.419573 6.502731 5.190255 16 17 18 19 20 16 H 0.000000 17 C 4.102606 0.000000 18 C 4.320803 1.539693 0.000000 19 H 4.111073 2.154773 1.095211 0.000000 20 H 5.413158 2.137194 1.093141 1.757532 0.000000 21 C 5.229144 1.546134 2.556617 3.476941 2.679629 22 H 6.157995 2.157413 2.844733 3.729048 2.535149 23 H 5.329350 2.210072 2.779418 3.828612 2.916038 24 H 5.408506 2.182946 3.500299 4.310042 3.717743 25 C 4.783837 1.534035 2.510165 2.606960 2.796572 26 H 5.757262 2.141019 2.705776 2.846862 2.547611 27 H 5.118385 2.187385 3.476318 3.653550 3.765973 28 H 4.428330 2.179703 2.760881 2.406438 3.203591 29 O 3.159054 2.375781 3.662546 3.950891 4.482838 30 H 3.017593 3.049099 4.218044 4.227302 5.071571 31 C 3.172710 3.992679 4.909580 4.598473 5.770279 32 H 2.913520 4.713369 5.597401 5.327021 6.540734 33 O 2.800500 3.589307 4.127835 3.591332 5.003836 34 H 2.055079 3.914727 4.224348 3.653153 5.198584 35 C 4.651533 4.579250 5.655248 5.363381 6.334056 36 H 5.133992 4.975957 6.230735 6.098642 6.891484 37 H 5.171565 5.533349 6.475391 6.042671 7.156709 38 H 5.089257 4.150007 5.201363 4.908526 5.731691 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088888 1.762348 0.000000 24 H 1.091579 1.769356 1.772645 0.000000 25 C 2.500124 2.652031 3.471202 2.787966 0.000000 26 H 2.731050 2.427464 3.695591 3.172463 1.091662 27 H 2.713753 2.916379 3.762719 2.557368 1.090747 28 H 3.465830 3.680849 4.341011 3.774856 1.089660 29 O 2.972942 3.905918 3.474010 2.657941 2.814200 30 H 3.913053 4.734516 4.520974 3.609519 3.033540 31 C 5.104989 5.811062 5.775338 4.901470 3.619476 32 H 5.747168 6.565306 6.285655 5.484043 4.578985 33 O 4.968941 5.598092 5.602595 5.053513 3.255918 34 H 5.322400 6.035675 5.796636 5.489472 3.904932 35 C 5.516230 6.039215 6.363665 5.162276 3.753442 36 H 5.655590 6.213680 6.482621 5.100615 4.247869 37 H 6.560446 7.049788 7.408052 6.248968 4.638629 38 H 5.069086 5.421101 6.017473 4.793811 3.039717 26 27 28 29 30 26 H 0.000000 27 H 1.761627 0.000000 28 H 1.767308 1.783241 0.000000 29 O 3.842640 2.595552 3.093947 0.000000 30 H 4.117329 2.743291 2.963954 1.125221 0.000000 31 C 4.648507 3.417176 3.119197 2.529537 1.430406 32 H 5.640695 4.360087 4.135606 2.896169 1.880001 33 O 4.204250 3.461040 2.484372 2.908884 2.111901 34 H 4.847106 4.229829 3.172802 3.221841 2.557141 35 C 4.630017 3.241784 3.318998 3.290576 2.285000 36 H 5.120486 3.510567 4.057274 3.356021 2.474069 37 H 5.445619 4.212334 4.036147 4.311074 3.244166 38 H 3.769596 2.522073 2.623649 3.414465 2.628767 31 32 33 34 35 31 C 0.000000 32 H 1.090700 0.000000 33 O 1.330793 2.061580 0.000000 34 H 1.921687 2.194077 0.969278 0.000000 35 C 1.487741 2.234257 2.396989 3.226137 0.000000 36 H 2.132777 2.550286 3.292959 4.039888 1.089957 37 H 2.101823 2.604827 2.818316 3.552680 1.098640 38 H 2.146862 3.119934 2.593198 3.546780 1.089735 36 37 38 36 H 0.000000 37 H 1.768676 0.000000 38 H 1.789128 1.772338 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860158 0.5453565 0.4519646 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5732628826 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187608 A.U. after 9 cycles Convg = 0.4070D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017805 0.000008805 -0.000047115 2 6 -0.000004033 0.000002273 0.000015288 3 6 0.000000877 -0.000004121 0.000001051 4 1 -0.000002742 -0.000001857 0.000003188 5 1 -0.000000072 -0.000000390 0.000002606 6 6 -0.000000742 -0.000003070 0.000010715 7 1 0.000000291 -0.000002129 0.000005386 8 1 -0.000002233 0.000002131 0.000006097 9 6 0.000000606 0.000005047 0.000000351 10 1 0.000003123 0.000004468 -0.000001592 11 1 0.000003325 0.000003901 0.000004623 12 1 0.000002738 0.000008095 -0.000003522 13 6 0.000009388 -0.000001668 -0.000009584 14 1 0.000001717 0.000000452 -0.000006804 15 1 0.000003918 0.000003080 -0.000008178 16 1 -0.000013536 -0.000013565 0.000009885 17 6 0.000000249 -0.000005371 0.000014569 18 6 -0.000004149 0.000004545 0.000007673 19 1 -0.000004932 -0.000000270 0.000005547 20 1 0.000001199 -0.000001310 0.000008580 21 6 -0.000000264 0.000010889 0.000009046 22 1 0.000006284 0.000004916 0.000009153 23 1 -0.000001532 0.000001462 0.000005251 24 1 0.000000811 0.000009897 0.000004317 25 6 -0.000003027 -0.000008493 -0.000000573 26 1 -0.000001413 -0.000000749 0.000006803 27 1 0.000000613 0.000000420 0.000003641 28 1 -0.000003024 -0.000007610 0.000008821 29 8 -0.000052712 -0.000014249 0.000003788 30 1 0.000057762 0.000021164 0.000026094 31 6 -0.000000230 -0.000009771 0.000007085 32 1 0.000002085 -0.000000093 -0.000019894 33 8 -0.000022764 0.000010005 -0.000012653 34 1 0.000012316 -0.000014253 -0.000032666 35 6 -0.000011669 -0.000013186 -0.000011682 36 1 0.000003299 0.000001349 -0.000008004 37 1 0.000000977 0.000001045 -0.000008173 38 1 -0.000000308 -0.000001790 -0.000009119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057762 RMS 0.000011937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055197 RMS 0.000008435 Search for a saddle point. Step number 29 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.03678 0.00129 0.00183 0.00280 0.00351 Eigenvalues --- 0.00408 0.00493 0.00567 0.00805 0.00995 Eigenvalues --- 0.01159 0.01254 0.01661 0.02290 0.02422 Eigenvalues --- 0.03191 0.03619 0.03830 0.03835 0.03935 Eigenvalues --- 0.04029 0.04239 0.04297 0.04357 0.04378 Eigenvalues --- 0.04411 0.04483 0.04575 0.04588 0.04660 Eigenvalues --- 0.04676 0.04751 0.04766 0.04809 0.05595 Eigenvalues --- 0.05811 0.06027 0.06459 0.06769 0.07080 Eigenvalues --- 0.07389 0.07913 0.08214 0.08658 0.10189 Eigenvalues --- 0.10464 0.10798 0.11715 0.11831 0.11900 Eigenvalues --- 0.12176 0.12309 0.12555 0.12700 0.13869 Eigenvalues --- 0.14227 0.14430 0.14531 0.14648 0.14941 Eigenvalues --- 0.15205 0.15406 0.15454 0.15769 0.17274 Eigenvalues --- 0.17487 0.18148 0.18249 0.18859 0.20994 Eigenvalues --- 0.22526 0.23674 0.24867 0.25972 0.26201 Eigenvalues --- 0.26287 0.26482 0.26920 0.27659 0.29457 Eigenvalues --- 0.30224 0.31544 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33637 0.33660 0.33766 Eigenvalues --- 0.33846 0.33906 0.33920 0.33998 0.34023 Eigenvalues --- 0.34122 0.34212 0.34507 0.34670 0.34800 Eigenvalues --- 0.34966 0.38082 0.38292 0.38547 0.39000 Eigenvalues --- 0.44073 0.51925 0.542661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58520 -0.54669 0.16834 0.14194 -0.13847 D6 D96 D12 D100 D5 1 -0.12553 0.12552 0.12417 -0.12216 -0.11311 RFO step: Lambda0=7.227838800D-09 Lambda=-2.43870051D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074640 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86529 0.00000 0.00000 -0.00005 -0.00005 2.86524 R2 2.86352 -0.00001 0.00000 -0.00008 -0.00008 2.86344 R3 2.45385 0.00000 0.00000 0.00004 0.00004 2.45389 R4 2.91083 0.00000 0.00000 0.00000 0.00000 2.91084 R5 2.92052 0.00000 0.00000 0.00001 0.00001 2.92053 R6 2.89997 0.00001 0.00000 0.00003 0.00003 2.89999 R7 2.06942 0.00000 0.00000 0.00000 0.00000 2.06943 R8 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R9 2.88697 0.00000 0.00000 0.00000 0.00000 2.88697 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R12 2.88666 0.00000 0.00000 0.00001 0.00001 2.88667 R13 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R14 2.05695 0.00000 0.00000 -0.00001 -0.00001 2.05694 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06225 0.00000 0.00000 0.00001 0.00001 2.06225 R17 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06012 R18 2.06444 0.00002 0.00000 0.00005 0.00005 2.06449 R19 2.90960 0.00000 0.00000 0.00002 0.00002 2.90962 R20 2.92177 0.00000 0.00000 -0.00002 -0.00002 2.92175 R21 2.89891 0.00000 0.00000 0.00000 0.00000 2.89890 R22 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R23 2.06574 0.00000 0.00000 0.00000 0.00000 2.06573 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05769 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R28 2.06121 0.00000 0.00000 -0.00001 -0.00001 2.06121 R29 2.05916 0.00001 0.00000 0.00001 0.00001 2.05917 R30 2.12636 -0.00005 0.00000 -0.00022 -0.00022 2.12614 R31 2.70308 -0.00003 0.00000 -0.00010 -0.00010 2.70298 R32 2.06113 0.00000 0.00000 0.00001 0.00001 2.06113 R33 2.51483 -0.00003 0.00000 -0.00002 -0.00002 2.51481 R34 2.81142 0.00000 0.00000 -0.00004 -0.00004 2.81138 R35 1.83167 0.00001 0.00000 0.00000 0.00000 1.83167 R36 2.05972 0.00000 0.00000 -0.00002 -0.00002 2.05970 R37 2.07613 0.00000 0.00000 -0.00002 -0.00002 2.07611 R38 2.05930 0.00000 0.00000 0.00003 0.00003 2.05933 A1 2.17263 0.00001 0.00000 0.00013 0.00013 2.17276 A2 1.99909 0.00000 0.00000 0.00007 0.00007 1.99916 A3 2.00681 0.00000 0.00000 0.00014 0.00014 2.00696 A4 1.89811 0.00000 0.00000 0.00006 0.00006 1.89817 A5 1.90150 0.00000 0.00000 -0.00008 -0.00008 1.90142 A6 1.90660 0.00000 0.00000 0.00012 0.00012 1.90672 A7 1.95216 0.00000 0.00000 -0.00003 -0.00003 1.95213 A8 1.91372 0.00000 0.00000 0.00002 0.00002 1.91374 A9 1.89132 0.00000 0.00000 -0.00008 -0.00008 1.89124 A10 1.89779 0.00000 0.00000 0.00006 0.00006 1.89785 A11 1.87374 0.00000 0.00000 -0.00002 -0.00002 1.87372 A12 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98747 A13 1.86469 0.00000 0.00000 -0.00001 -0.00001 1.86468 A14 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A15 1.93752 0.00000 0.00000 -0.00001 -0.00001 1.93751 A16 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A17 1.93726 0.00000 0.00000 -0.00001 -0.00001 1.93725 A18 1.91490 0.00000 0.00000 0.00003 0.00003 1.91493 A19 1.85444 0.00000 0.00000 -0.00001 -0.00001 1.85444 A20 1.90989 0.00000 0.00000 0.00001 0.00001 1.90990 A21 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 A22 1.89584 0.00000 0.00000 0.00001 0.00001 1.89586 A23 1.96390 0.00000 0.00000 -0.00001 -0.00001 1.96389 A24 1.92967 0.00000 0.00000 -0.00001 -0.00001 1.92966 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89129 0.00000 0.00000 0.00001 0.00001 1.89130 A27 1.89830 0.00000 0.00000 0.00001 0.00001 1.89831 A28 1.88917 0.00000 0.00000 -0.00010 -0.00010 1.88907 A29 1.95945 -0.00001 0.00000 -0.00004 -0.00004 1.95942 A30 1.95496 0.00002 0.00000 0.00021 0.00021 1.95517 A31 1.87973 0.00000 0.00000 0.00003 0.00003 1.87975 A32 1.86059 0.00000 0.00000 -0.00007 -0.00007 1.86052 A33 1.91550 -0.00001 0.00000 -0.00004 -0.00004 1.91546 A34 1.89394 0.00000 0.00000 0.00002 0.00002 1.89396 A35 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A36 1.90880 -0.00001 0.00000 0.00001 0.00001 1.90881 A37 1.95286 0.00000 0.00000 0.00000 0.00000 1.95285 A38 1.91117 0.00000 0.00000 -0.00001 -0.00001 1.91116 A39 1.89405 0.00000 0.00000 -0.00002 -0.00002 1.89403 A40 1.98865 0.00000 0.00000 0.00000 0.00000 1.98866 A41 1.90145 0.00000 0.00000 0.00002 0.00002 1.90147 A42 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93668 A43 1.89455 0.00000 0.00000 0.00000 0.00000 1.89455 A44 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A45 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A46 1.89358 0.00000 0.00000 0.00001 0.00001 1.89359 A47 1.96983 0.00000 0.00000 0.00000 0.00000 1.96982 A48 1.92893 0.00000 0.00000 -0.00003 -0.00003 1.92890 A49 1.88168 0.00000 0.00000 0.00001 0.00001 1.88169 A50 1.88921 0.00000 0.00000 0.00001 0.00001 1.88922 A51 1.89845 0.00000 0.00000 -0.00001 -0.00001 1.89845 A52 1.88621 0.00000 0.00000 -0.00001 -0.00001 1.88619 A53 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A54 1.94129 0.00000 0.00000 -0.00002 -0.00002 1.94127 A55 1.87877 0.00000 0.00000 0.00001 0.00001 1.87878 A56 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A57 1.91532 0.00000 0.00000 0.00001 0.00001 1.91533 A58 1.97392 -0.00006 0.00000 0.00000 0.00000 1.97392 A59 1.66668 -0.00001 0.00000 -0.00004 -0.00004 1.66664 A60 1.74052 -0.00003 0.00000 -0.00016 -0.00016 1.74036 A61 1.79874 0.00002 0.00000 0.00001 0.00001 1.79876 A62 2.03106 0.00000 0.00000 0.00007 0.00007 2.03113 A63 2.08242 -0.00001 0.00000 0.00002 0.00002 2.08244 A64 2.03171 0.00001 0.00000 0.00001 0.00001 2.03173 A65 1.96145 -0.00003 0.00000 -0.00010 -0.00010 1.96135 A66 1.93241 0.00000 0.00000 -0.00011 -0.00011 1.93229 A67 1.88081 0.00000 0.00000 0.00012 0.00012 1.88093 A68 1.95260 0.00000 0.00000 0.00002 0.00002 1.95262 A69 1.88194 0.00000 0.00000 0.00015 0.00015 1.88209 A70 1.92568 0.00000 0.00000 -0.00007 -0.00007 1.92561 A71 1.88791 0.00000 0.00000 -0.00010 -0.00010 1.88781 A72 3.26270 0.00001 0.00000 0.00003 0.00003 3.26273 A73 3.59182 0.00000 0.00000 -0.00158 -0.00158 3.59025 D1 0.68030 -0.00001 0.00000 -0.00033 -0.00033 0.67997 D2 -1.45162 -0.00001 0.00000 -0.00028 -0.00028 -1.45190 D3 2.76848 -0.00001 0.00000 -0.00020 -0.00020 2.76827 D4 -2.96292 0.00001 0.00000 0.00047 0.00047 -2.96245 D5 1.18834 0.00001 0.00000 0.00052 0.00052 1.18887 D6 -0.87474 0.00001 0.00000 0.00060 0.00060 -0.87414 D7 -0.68386 0.00001 0.00000 0.00033 0.00033 -0.68352 D8 1.44707 0.00001 0.00000 0.00035 0.00035 1.44742 D9 -2.76775 0.00001 0.00000 0.00033 0.00033 -2.76742 D10 2.96132 -0.00001 0.00000 -0.00046 -0.00046 2.96087 D11 -1.19093 -0.00001 0.00000 -0.00044 -0.00044 -1.19138 D12 0.87743 0.00000 0.00000 -0.00046 -0.00046 0.87696 D13 1.78361 -0.00001 0.00000 -0.00015 -0.00015 1.78345 D14 -1.81056 0.00001 0.00000 0.00057 0.00057 -1.80998 D15 1.30928 0.00000 0.00000 0.00021 0.00021 1.30949 D16 -2.96249 0.00000 0.00000 0.00023 0.00023 -2.96227 D17 -0.81033 0.00000 0.00000 0.00019 0.00019 -0.81015 D18 -2.87302 0.00000 0.00000 0.00013 0.00013 -2.87289 D19 -0.86161 0.00000 0.00000 0.00015 0.00015 -0.86146 D20 1.29055 0.00000 0.00000 0.00011 0.00011 1.29066 D21 -0.77446 0.00000 0.00000 0.00002 0.00002 -0.77444 D22 1.23696 0.00000 0.00000 0.00003 0.00003 1.23699 D23 -2.89407 0.00000 0.00000 -0.00001 -0.00001 -2.89408 D24 -3.01937 0.00000 0.00000 0.00006 0.00006 -3.01931 D25 1.18022 0.00000 0.00000 0.00006 0.00006 1.18028 D26 -0.94623 0.00000 0.00000 0.00008 0.00008 -0.94616 D27 1.16491 0.00000 0.00000 0.00006 0.00006 1.16497 D28 -0.91868 0.00000 0.00000 0.00006 0.00006 -0.91862 D29 -3.04513 0.00000 0.00000 0.00007 0.00007 -3.04506 D30 -0.94669 0.00000 0.00000 0.00011 0.00011 -0.94658 D31 -3.03029 0.00000 0.00000 0.00011 0.00011 -3.03018 D32 1.12645 0.00000 0.00000 0.00012 0.00012 1.12657 D33 3.12087 0.00000 0.00000 0.00083 0.00083 3.12171 D34 1.04841 0.00000 0.00000 0.00089 0.00089 1.04930 D35 -1.11604 0.00000 0.00000 0.00081 0.00081 -1.11523 D36 -1.08380 0.00000 0.00000 0.00099 0.00099 -1.08280 D37 3.12692 0.00000 0.00000 0.00105 0.00105 3.12797 D38 0.96248 0.00000 0.00000 0.00097 0.00097 0.96344 D39 1.05143 0.00000 0.00000 0.00091 0.00091 1.05234 D40 -1.02104 0.00000 0.00000 0.00097 0.00097 -1.02007 D41 3.09770 0.00000 0.00000 0.00089 0.00089 3.09859 D42 3.11991 0.00000 0.00000 0.00002 0.00002 3.11994 D43 -1.12295 0.00000 0.00000 0.00001 0.00001 -1.12294 D44 1.02515 0.00000 0.00000 -0.00001 -0.00001 1.02514 D45 1.00063 0.00000 0.00000 -0.00004 -0.00004 1.00059 D46 3.04095 0.00000 0.00000 -0.00005 -0.00005 3.04090 D47 -1.09413 0.00000 0.00000 -0.00007 -0.00007 -1.09421 D48 -1.04622 0.00000 0.00000 -0.00002 -0.00002 -1.04624 D49 0.99410 0.00000 0.00000 -0.00004 -0.00004 0.99407 D50 -3.14098 0.00000 0.00000 -0.00006 -0.00006 -3.14104 D51 -1.03190 0.00000 0.00000 -0.00001 -0.00001 -1.03192 D52 1.08623 0.00000 0.00000 0.00001 0.00001 1.08624 D53 3.13492 0.00000 0.00000 0.00000 0.00000 3.13493 D54 -3.12580 0.00000 0.00000 -0.00004 -0.00004 -3.12584 D55 -1.00766 0.00000 0.00000 -0.00002 -0.00002 -1.00768 D56 1.04103 0.00000 0.00000 -0.00002 -0.00002 1.04101 D57 1.11591 0.00000 0.00000 -0.00003 -0.00003 1.11588 D58 -3.04914 0.00000 0.00000 0.00000 0.00000 -3.04915 D59 -1.00045 0.00000 0.00000 -0.00001 -0.00001 -1.00046 D60 0.81995 0.00000 0.00000 -0.00017 -0.00017 0.81978 D61 -1.30202 0.00000 0.00000 -0.00019 -0.00019 -1.30221 D62 2.97132 0.00000 0.00000 -0.00020 -0.00020 2.97112 D63 -1.28011 -0.00001 0.00000 -0.00018 -0.00018 -1.28028 D64 2.88112 0.00000 0.00000 -0.00021 -0.00021 2.88091 D65 0.87127 0.00000 0.00000 -0.00021 -0.00021 0.87106 D66 2.90236 -0.00001 0.00000 -0.00015 -0.00015 2.90221 D67 0.78039 -0.00001 0.00000 -0.00017 -0.00017 0.78022 D68 -1.22945 -0.00001 0.00000 -0.00018 -0.00018 -1.22963 D69 3.00027 0.00000 0.00000 0.00082 0.00082 3.00110 D70 -1.19878 0.00000 0.00000 0.00084 0.00084 -1.19793 D71 0.93149 0.00000 0.00000 0.00081 0.00081 0.93230 D72 -1.18798 0.00000 0.00000 0.00085 0.00085 -1.18713 D73 0.89615 0.00000 0.00000 0.00087 0.00087 0.89703 D74 3.02642 0.00000 0.00000 0.00084 0.00084 3.02726 D75 0.92270 0.00000 0.00000 0.00082 0.00082 0.92352 D76 3.00683 0.00001 0.00000 0.00084 0.00084 3.00767 D77 -1.14609 0.00000 0.00000 0.00081 0.00081 -1.14528 D78 3.10026 0.00000 0.00000 -0.00023 -0.00023 3.10003 D79 -1.11859 0.00000 0.00000 -0.00022 -0.00022 -1.11881 D80 1.02905 0.00000 0.00000 -0.00022 -0.00022 1.02884 D81 1.02703 0.00000 0.00000 -0.00026 -0.00026 1.02677 D82 3.09136 0.00000 0.00000 -0.00025 -0.00025 3.09112 D83 -1.04417 0.00000 0.00000 -0.00024 -0.00024 -1.04442 D84 -1.10918 0.00000 0.00000 -0.00024 -0.00024 -1.10942 D85 0.95515 0.00000 0.00000 -0.00023 -0.00023 0.95492 D86 3.10280 0.00000 0.00000 -0.00022 -0.00022 3.10258 D87 -1.91858 0.00001 0.00000 0.00061 0.00061 -1.91797 D88 0.12538 0.00000 0.00000 0.00069 0.00069 0.12607 D89 2.19593 0.00001 0.00000 0.00076 0.00076 2.19669 D90 -1.56234 0.00003 0.00000 0.00121 0.00121 -1.56112 D91 0.20306 0.00000 0.00000 0.00110 0.00110 0.20416 D92 2.80198 0.00002 0.00000 0.00129 0.00129 2.80327 D93 0.93597 0.00001 0.00000 0.00208 0.00208 0.93805 D94 2.99025 0.00001 0.00000 0.00227 0.00227 2.99251 D95 -1.21982 0.00001 0.00000 0.00223 0.00223 -1.21759 D96 -0.88024 0.00000 0.00000 0.00211 0.00211 -0.87813 D97 1.17404 0.00001 0.00000 0.00230 0.00230 1.17633 D98 -3.03604 0.00001 0.00000 0.00227 0.00227 -3.03377 D99 2.82069 -0.00001 0.00000 0.00190 0.00190 2.82259 D100 -1.40822 -0.00001 0.00000 0.00209 0.00209 -1.40613 D101 0.66490 -0.00001 0.00000 0.00206 0.00206 0.66695 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005560 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-1.183208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278141 -0.127180 -0.257221 2 6 0 2.403223 -1.141199 -0.187344 3 6 0 3.481711 -0.618521 0.780305 4 1 0 3.120729 -0.738106 1.807251 5 1 0 4.356008 -1.265930 0.674610 6 6 0 3.854602 0.846184 0.557765 7 1 0 4.605116 1.144672 1.294155 8 1 0 4.315508 0.988491 -0.424043 9 6 0 2.965957 -1.365009 -1.609222 10 1 0 3.687438 -2.184141 -1.573857 11 1 0 3.476735 -0.486200 -1.998583 12 1 0 2.166231 -1.640699 -2.298996 13 6 0 1.849761 -2.476102 0.329128 14 1 0 2.667534 -3.198310 0.353519 15 1 0 1.071064 -2.878834 -0.318872 16 1 0 1.473892 -2.395557 1.351746 17 6 0 1.476223 1.375067 -0.264818 18 6 0 2.613574 1.723244 0.712881 19 1 0 2.235308 1.626365 1.736118 20 1 0 2.859031 2.778033 0.564134 21 6 0 1.794703 1.833953 -1.706515 22 1 0 1.793466 2.925777 -1.730792 23 1 0 2.769455 1.494170 -2.053036 24 1 0 1.031099 1.475848 -2.399494 25 6 0 0.181805 2.061160 0.190174 26 1 0 0.360841 3.137685 0.217905 27 1 0 -0.638365 1.880197 -0.505740 28 1 0 -0.105799 1.737533 1.190135 29 8 0 0.214472 -0.543392 -0.874955 30 1 0 -0.613776 -0.842877 -0.174831 31 6 0 -1.397173 -1.094467 0.995173 32 1 0 -1.393615 -2.180244 0.891675 33 8 0 -0.587625 -0.586189 1.921058 34 1 0 0.037927 -1.242086 2.264548 35 6 0 -2.652066 -0.341395 0.727895 36 1 0 -3.079007 -0.631957 -0.231937 37 1 0 -3.375132 -0.605746 1.511658 38 1 0 -2.493818 0.736290 0.761190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516221 0.000000 3 C 2.484672 1.540348 0.000000 4 H 2.833797 2.157709 1.095093 0.000000 5 H 3.411499 2.138199 1.093026 1.757097 0.000000 6 C 2.872245 2.571260 1.527721 2.147035 2.173956 7 H 3.884989 3.502624 2.152889 2.451841 2.501378 8 H 3.240085 2.872010 2.174433 3.063872 2.508205 9 C 2.491756 1.545476 2.555989 3.476960 2.675434 10 H 3.430646 2.158554 2.834708 3.720762 2.519068 11 H 2.827552 2.205003 2.782040 3.830740 2.920113 12 H 2.692264 2.182829 3.501061 4.311265 3.711861 13 C 2.487567 1.534611 2.513450 2.611674 2.804488 14 H 3.425675 2.143384 2.738675 2.893324 2.586143 15 H 2.760123 2.193472 3.482588 3.647498 3.792008 16 H 2.787943 2.192229 2.741485 2.380483 3.168780 17 C 1.515269 2.682708 3.014739 3.385760 4.018775 18 C 2.479627 3.009932 2.498414 2.741003 3.460160 19 H 2.822143 3.374509 2.739820 2.525817 3.740259 20 H 3.407947 4.016573 3.459919 3.738591 4.313558 21 C 2.492656 3.395542 3.878775 4.551965 4.673256 22 H 3.428924 4.392531 4.660239 5.263403 5.470191 23 H 2.842137 3.249631 3.605356 4.473060 4.192297 24 H 2.687018 3.691242 4.528024 5.192769 5.293627 25 C 2.488162 3.915651 4.291657 4.368993 5.359868 26 H 3.424402 4.758613 4.915812 5.016449 5.963369 27 H 2.786453 4.299008 4.987236 5.131883 6.019560 28 H 2.736291 4.059524 4.311517 4.113405 5.403173 29 O 1.298545 2.370826 3.663384 3.959606 4.480573 30 H 2.024440 3.031738 4.211369 4.229202 5.059573 31 C 3.108286 3.980394 4.906751 4.604118 5.764656 32 H 3.559960 4.081651 5.120565 4.826732 5.825912 33 O 2.904595 3.701157 4.226329 3.713209 5.143461 34 H 3.023320 3.408310 3.801507 3.157021 4.601554 35 C 4.057446 5.199356 6.140258 5.886217 7.068997 36 H 4.386363 5.506011 6.638361 6.527349 7.516861 37 H 5.001091 6.046710 6.895748 6.503930 7.804296 38 H 4.001302 5.329699 6.127220 5.898409 7.136982 6 7 8 9 10 6 C 0.000000 7 H 1.092994 0.000000 8 H 1.093907 1.749420 0.000000 9 C 3.221008 4.173121 2.960557 0.000000 10 H 3.708723 4.488722 3.432512 1.092137 0.000000 11 H 2.907394 3.843841 2.314612 1.088486 1.762893 12 H 4.146838 5.159185 3.879109 1.091492 1.770657 13 C 3.887062 4.651158 4.318633 2.497523 2.661513 14 H 4.220044 4.847732 4.566150 2.702295 2.404896 15 H 4.732054 5.592850 5.049127 2.747233 2.983789 16 H 4.099643 4.726637 4.762351 3.472120 3.674730 17 C 2.571585 3.503348 2.869902 3.396284 4.389876 18 C 1.527562 2.153802 2.174635 3.879902 4.652957 19 H 2.149259 2.458322 3.066009 4.546808 5.252102 20 H 2.173303 2.499922 2.510036 4.679711 5.466300 21 C 3.216495 4.168639 2.951949 3.408028 4.443548 22 H 3.716246 4.497557 3.438222 4.449759 5.451882 23 H 2.900640 3.833470 2.302089 2.900084 3.821293 24 H 4.136911 5.150371 3.863582 3.526850 4.597100 25 C 3.885966 4.650205 4.314555 4.767385 5.781336 26 H 4.191998 4.810850 4.546485 5.513553 6.526752 27 H 4.731488 5.592380 5.034151 4.973949 6.030944 28 H 4.108428 4.749213 4.765983 5.186313 6.116194 29 O 4.151404 5.179996 4.400965 2.963928 3.904102 30 H 4.832807 5.774522 5.264395 3.891604 4.717701 31 C 5.615924 6.413315 6.244007 5.088513 5.800049 32 H 6.067499 6.870359 6.660787 5.091656 5.647651 33 O 4.862473 5.509396 5.658607 5.069258 5.748396 34 H 4.673434 5.243805 5.522834 4.857423 5.379568 35 C 6.616345 7.429383 7.186283 6.170258 6.991644 36 H 7.133265 8.033126 7.572425 6.243065 7.070700 37 H 7.435528 8.172859 8.089159 7.108149 7.867124 38 H 6.352630 7.130616 6.916308 6.312167 7.224216 11 12 13 14 15 11 H 0.000000 12 H 1.772157 0.000000 13 C 3.467707 2.775804 0.000000 14 H 3.680045 3.116615 1.091298 0.000000 15 H 3.785945 2.579391 1.090167 1.761502 0.000000 16 H 4.345311 3.791709 1.092480 1.750900 1.785158 17 C 3.236093 3.702545 3.914563 4.766270 4.273493 18 C 3.602599 4.537360 4.285463 4.934952 4.962154 19 H 4.466773 5.192362 4.354137 5.037448 5.086773 20 H 4.195746 5.310619 5.355352 5.983118 5.998055 21 C 2.880563 3.544330 4.766912 5.507199 4.965840 22 H 3.814013 4.616765 5.781586 6.527847 6.017382 23 H 2.103586 3.201841 4.720551 5.274586 5.001502 24 H 3.160932 3.318357 4.871704 5.666106 4.826370 25 C 4.704919 4.882384 4.836128 5.819583 5.045141 26 H 5.268221 5.694486 5.808946 6.744186 6.082026 27 H 4.976189 4.845434 5.085776 6.120337 5.060182 28 H 5.286535 5.361773 4.724433 5.723097 4.997294 29 O 3.450821 2.653552 2.803454 3.817754 2.548974 30 H 4.492835 3.588458 2.998401 4.073599 2.646612 31 C 5.752177 4.883417 3.590976 4.621657 3.317058 32 H 5.911318 4.810820 3.305068 4.221256 2.833389 33 O 5.647354 5.148259 3.470859 4.458297 3.608983 34 H 5.529109 5.051188 2.924275 3.793900 3.228060 35 C 6.709460 5.836630 4.998243 6.049815 4.625583 36 H 6.791173 5.727374 5.292298 6.320732 4.720075 37 H 7.699621 6.804331 5.674162 6.676563 5.318499 38 H 6.690166 6.060600 5.419670 6.502832 5.190765 16 17 18 19 20 16 H 0.000000 17 C 4.102546 0.000000 18 C 4.321059 1.539704 0.000000 19 H 4.111368 2.154787 1.095211 0.000000 20 H 5.413407 2.137202 1.093139 1.757532 0.000000 21 C 5.229209 1.546123 2.556615 3.476917 2.679539 22 H 6.157983 2.157412 2.844327 3.728694 2.534549 23 H 5.329259 2.210058 2.779760 3.828900 2.916488 24 H 5.408849 2.182919 3.500330 4.309996 3.717541 25 C 4.783415 1.534034 2.510162 2.606889 2.796658 26 H 5.756843 2.141009 2.705633 2.846522 2.547583 27 H 5.118003 2.187392 3.476317 3.653540 3.765968 28 H 4.427637 2.179693 2.760973 2.406500 3.203863 29 O 3.158299 2.375872 3.662589 3.950864 4.482916 30 H 3.016556 3.048847 4.217677 4.226838 5.071237 31 C 3.172222 3.992816 4.909713 4.598570 5.770383 32 H 2.912151 4.713139 5.597031 5.326579 6.540397 33 O 2.801389 3.589435 4.128057 3.591455 5.003865 34 H 2.055650 3.913550 4.223129 3.651812 5.197249 35 C 4.651054 4.579792 5.655965 5.364236 6.334812 36 H 5.132955 4.977886 6.232587 6.100427 6.893624 37 H 5.171270 5.533095 6.475095 6.042329 7.156295 38 H 5.089199 4.149934 5.202103 4.909924 5.732411 21 22 23 24 25 21 C 0.000000 22 H 1.092095 0.000000 23 H 1.088885 1.762355 0.000000 24 H 1.091581 1.769367 1.772639 0.000000 25 C 2.500099 2.652381 3.471225 2.787521 0.000000 26 H 2.731130 2.427908 3.695907 3.172022 1.091664 27 H 2.713636 2.916812 3.762496 2.556739 1.090744 28 H 3.465802 3.681161 4.341022 3.774448 1.089666 29 O 2.973279 3.906509 3.473827 2.658652 2.814117 30 H 3.913086 4.734826 4.520585 3.609879 3.033085 31 C 5.105177 5.811491 5.775241 4.901713 3.619278 32 H 5.747150 6.565536 6.285204 5.484345 4.578598 33 O 4.969090 5.598170 5.602794 5.053656 3.255216 34 H 5.321430 6.034545 5.795677 5.488793 3.903224 35 C 5.516543 6.040059 6.363629 5.162233 3.753963 36 H 5.657574 6.216513 6.483928 5.102364 4.250170 37 H 6.560180 7.049790 7.407607 6.248602 4.637942 38 H 5.068120 5.420759 6.016335 4.791859 3.039785 26 27 28 29 30 26 H 0.000000 27 H 1.761633 0.000000 28 H 1.767317 1.783248 0.000000 29 O 3.842667 2.595657 3.093508 0.000000 30 H 4.116915 2.743217 2.963053 1.125104 0.000000 31 C 4.648211 3.417185 3.118634 2.529518 1.430356 32 H 5.640253 4.360086 4.134794 2.895895 1.879929 33 O 4.203279 3.460489 2.483160 2.909103 2.111711 34 H 4.845143 4.228536 3.170670 3.221152 2.556297 35 C 4.630518 3.242271 3.319500 3.290437 2.284957 36 H 5.122998 3.513207 4.059154 3.356832 2.474897 37 H 5.444683 4.211853 4.035204 4.311041 3.244313 38 H 3.769739 2.521179 2.624712 3.413121 2.627634 31 32 33 34 35 31 C 0.000000 32 H 1.090704 0.000000 33 O 1.330781 2.061617 0.000000 34 H 1.921619 2.194137 0.969280 0.000000 35 C 1.487720 2.234253 2.396973 3.226238 0.000000 36 H 2.132670 2.549557 3.293094 4.039799 1.089946 37 H 2.101887 2.605731 2.817479 3.552569 1.098631 38 H 2.146870 3.119879 2.593803 3.547364 1.089751 36 37 38 36 H 0.000000 37 H 1.768757 0.000000 38 H 1.789091 1.772281 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860243 0.5452718 0.4519125 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5481495388 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187710 A.U. after 9 cycles Convg = 0.1497D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009119 -0.000009427 -0.000010141 2 6 -0.000003141 0.000000448 0.000006999 3 6 -0.000001389 0.000002697 0.000002124 4 1 -0.000005375 -0.000003499 0.000000153 5 1 0.000000019 0.000000196 0.000002812 6 6 -0.000001625 -0.000001282 0.000008429 7 1 -0.000000692 -0.000001493 0.000006292 8 1 -0.000002634 0.000001876 0.000005672 9 6 0.000004394 0.000002505 -0.000000812 10 1 0.000002581 0.000004134 -0.000002020 11 1 0.000004892 0.000006991 0.000003194 12 1 0.000004401 0.000008254 -0.000003059 13 6 0.000002497 0.000000196 -0.000000185 14 1 -0.000000423 -0.000001342 -0.000011172 15 1 -0.000002130 0.000002452 -0.000005537 16 1 -0.000008698 0.000002735 -0.000002031 17 6 -0.000001949 -0.000002707 0.000009499 18 6 -0.000000140 -0.000001514 0.000006579 19 1 -0.000004351 -0.000002494 0.000005300 20 1 -0.000000369 -0.000000736 0.000009429 21 6 0.000001314 0.000008694 0.000005681 22 1 0.000002979 0.000004728 0.000008107 23 1 0.000002532 0.000002511 0.000005080 24 1 0.000002686 0.000007674 0.000003062 25 6 -0.000000700 -0.000000102 0.000009089 26 1 -0.000002678 -0.000000560 0.000004044 27 1 0.000000147 -0.000000894 0.000002749 28 1 -0.000001350 -0.000001426 0.000000378 29 8 -0.000003841 0.000007858 -0.000027531 30 1 0.000026893 0.000002282 0.000013090 31 6 -0.000004205 -0.000007690 -0.000001727 32 1 0.000004239 -0.000003748 -0.000012758 33 8 0.000000548 -0.000006701 -0.000002007 34 1 0.000004533 -0.000011915 -0.000007464 35 6 -0.000005938 0.000001073 -0.000010605 36 1 0.000000428 0.000001484 -0.000008500 37 1 -0.000002657 -0.000007683 -0.000010065 38 1 -0.000001680 -0.000003577 -0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027531 RMS 0.000006261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065302 RMS 0.000008227 Search for a saddle point. Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.03677 0.00103 0.00188 0.00284 0.00396 Eigenvalues --- 0.00405 0.00486 0.00573 0.00803 0.00990 Eigenvalues --- 0.01061 0.01267 0.01654 0.02293 0.02424 Eigenvalues --- 0.03177 0.03620 0.03830 0.03835 0.03935 Eigenvalues --- 0.04027 0.04238 0.04297 0.04357 0.04379 Eigenvalues --- 0.04413 0.04484 0.04575 0.04588 0.04661 Eigenvalues --- 0.04675 0.04750 0.04766 0.04806 0.05598 Eigenvalues --- 0.05811 0.06034 0.06459 0.06769 0.07080 Eigenvalues --- 0.07389 0.07902 0.08212 0.08656 0.10191 Eigenvalues --- 0.10455 0.10748 0.11713 0.11831 0.11900 Eigenvalues --- 0.12174 0.12309 0.12555 0.12699 0.13864 Eigenvalues --- 0.14222 0.14431 0.14531 0.14649 0.14935 Eigenvalues --- 0.15208 0.15409 0.15455 0.15770 0.17275 Eigenvalues --- 0.17483 0.18150 0.18251 0.18852 0.20996 Eigenvalues --- 0.22526 0.23676 0.24873 0.25958 0.26202 Eigenvalues --- 0.26285 0.26474 0.26921 0.27660 0.29403 Eigenvalues --- 0.30205 0.31546 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33594 0.33637 0.33660 0.33766 Eigenvalues --- 0.33842 0.33905 0.33919 0.33997 0.34020 Eigenvalues --- 0.34117 0.34213 0.34506 0.34670 0.34791 Eigenvalues --- 0.34966 0.38098 0.38297 0.38564 0.39011 Eigenvalues --- 0.44098 0.51926 0.542641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58606 -0.54659 0.16847 0.14721 -0.13498 D96 D6 D12 D100 D97 1 0.12952 -0.12495 0.12321 -0.11874 0.11573 RFO step: Lambda0=1.295740081D-09 Lambda=-7.93931455D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049654 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 -0.00002 0.00000 0.00000 0.00000 2.86524 R2 2.86344 0.00000 0.00000 0.00003 0.00003 2.86347 R3 2.45389 -0.00002 0.00000 -0.00005 -0.00005 2.45385 R4 2.91084 0.00000 0.00000 -0.00001 -0.00001 2.91083 R5 2.92053 0.00000 0.00000 0.00000 0.00000 2.92052 R6 2.89999 0.00000 0.00000 0.00000 0.00000 2.90000 R7 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R8 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R9 2.88697 0.00000 0.00000 -0.00001 -0.00001 2.88696 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R12 2.88667 0.00000 0.00000 -0.00001 -0.00001 2.88666 R13 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R14 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 R17 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R18 2.06449 0.00001 0.00000 0.00001 0.00001 2.06450 R19 2.90962 0.00000 0.00000 0.00000 0.00000 2.90962 R20 2.92175 0.00000 0.00000 0.00001 0.00001 2.92176 R21 2.89890 0.00000 0.00000 0.00000 0.00000 2.89891 R22 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R23 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05769 0.00000 0.00000 0.00001 0.00001 2.05770 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06295 0.00000 0.00000 0.00000 0.00000 2.06294 R28 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R29 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R30 2.12614 -0.00001 0.00000 0.00011 0.00011 2.12625 R31 2.70298 0.00000 0.00000 -0.00010 -0.00010 2.70288 R32 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R33 2.51481 0.00000 0.00000 0.00003 0.00003 2.51484 R34 2.81138 0.00001 0.00000 0.00003 0.00003 2.81142 R35 1.83167 0.00001 0.00000 0.00001 0.00001 1.83168 R36 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R37 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R38 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 A1 2.17276 0.00000 0.00000 0.00006 0.00006 2.17282 A2 1.99916 0.00000 0.00000 0.00000 0.00000 1.99916 A3 2.00696 0.00000 0.00000 -0.00003 -0.00003 2.00692 A4 1.89817 0.00000 0.00000 0.00002 0.00002 1.89819 A5 1.90142 0.00001 0.00000 -0.00002 -0.00002 1.90141 A6 1.90672 -0.00001 0.00000 -0.00005 -0.00005 1.90667 A7 1.95213 0.00000 0.00000 -0.00001 -0.00001 1.95212 A8 1.91374 0.00000 0.00000 0.00002 0.00002 1.91376 A9 1.89124 0.00001 0.00000 0.00003 0.00003 1.89127 A10 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A11 1.87372 0.00000 0.00000 0.00001 0.00001 1.87374 A12 1.98747 0.00000 0.00000 -0.00001 -0.00001 1.98745 A13 1.86468 0.00000 0.00000 -0.00001 -0.00001 1.86467 A14 1.89838 0.00000 0.00000 -0.00001 -0.00001 1.89837 A15 1.93751 0.00000 0.00000 0.00002 0.00002 1.93753 A16 1.90846 0.00000 0.00000 0.00001 0.00001 1.90847 A17 1.93725 0.00000 0.00000 0.00001 0.00001 1.93726 A18 1.91493 0.00000 0.00000 -0.00003 -0.00003 1.91491 A19 1.85444 0.00000 0.00000 0.00001 0.00001 1.85444 A20 1.90990 0.00000 0.00000 0.00001 0.00001 1.90991 A21 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A22 1.89586 0.00000 0.00000 0.00002 0.00002 1.89588 A23 1.96389 0.00000 0.00000 -0.00005 -0.00005 1.96384 A24 1.92966 0.00000 0.00000 0.00002 0.00002 1.92967 A25 1.88298 0.00000 0.00000 0.00001 0.00001 1.88298 A26 1.89130 0.00000 0.00000 0.00001 0.00001 1.89131 A27 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A28 1.88907 0.00000 0.00000 0.00004 0.00004 1.88911 A29 1.95942 0.00000 0.00000 0.00000 0.00000 1.95942 A30 1.95517 -0.00001 0.00000 -0.00001 -0.00001 1.95515 A31 1.87975 0.00000 0.00000 -0.00002 -0.00002 1.87973 A32 1.86052 0.00001 0.00000 -0.00002 -0.00002 1.86050 A33 1.91546 0.00000 0.00000 0.00001 0.00001 1.91547 A34 1.89396 0.00000 0.00000 0.00006 0.00006 1.89402 A35 1.90271 0.00000 0.00000 -0.00007 -0.00007 1.90263 A36 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A37 1.95285 0.00000 0.00000 -0.00003 -0.00003 1.95282 A38 1.91116 0.00000 0.00000 0.00001 0.00001 1.91117 A39 1.89403 0.00000 0.00000 0.00003 0.00003 1.89406 A40 1.98866 0.00000 0.00000 -0.00001 -0.00001 1.98865 A41 1.90147 0.00000 0.00000 0.00002 0.00002 1.90149 A42 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A43 1.89455 0.00000 0.00000 0.00002 0.00002 1.89458 A44 1.87304 0.00000 0.00000 -0.00002 -0.00002 1.87302 A45 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A46 1.89359 0.00000 0.00000 0.00002 0.00002 1.89361 A47 1.96982 0.00000 0.00000 -0.00002 -0.00002 1.96980 A48 1.92890 0.00000 0.00000 0.00001 0.00001 1.92891 A49 1.88169 0.00000 0.00000 0.00001 0.00001 1.88170 A50 1.88922 0.00000 0.00000 0.00000 0.00000 1.88923 A51 1.89845 0.00000 0.00000 -0.00001 -0.00001 1.89843 A52 1.88619 0.00000 0.00000 0.00001 0.00001 1.88621 A53 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A54 1.94127 0.00000 0.00000 0.00001 0.00001 1.94128 A55 1.87878 0.00000 0.00000 -0.00002 -0.00002 1.87875 A56 1.88899 0.00000 0.00000 0.00001 0.00001 1.88901 A57 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A58 1.97392 -0.00007 0.00000 -0.00021 -0.00021 1.97371 A59 1.66664 -0.00001 0.00000 -0.00001 -0.00001 1.66662 A60 1.74036 -0.00001 0.00000 -0.00003 -0.00003 1.74032 A61 1.79876 0.00001 0.00000 0.00010 0.00010 1.79886 A62 2.03113 -0.00001 0.00000 -0.00003 -0.00003 2.03110 A63 2.08244 0.00001 0.00000 0.00001 0.00001 2.08245 A64 2.03173 0.00001 0.00000 0.00000 0.00000 2.03172 A65 1.96135 0.00000 0.00000 -0.00002 -0.00002 1.96134 A66 1.93229 0.00000 0.00000 -0.00002 -0.00002 1.93227 A67 1.88093 0.00000 0.00000 0.00000 0.00000 1.88093 A68 1.95262 0.00000 0.00000 0.00001 0.00001 1.95263 A69 1.88209 0.00000 0.00000 -0.00001 -0.00001 1.88208 A70 1.92561 0.00000 0.00000 0.00001 0.00001 1.92563 A71 1.88781 0.00000 0.00000 0.00000 0.00000 1.88781 A72 3.26273 0.00005 0.00000 0.00043 0.00043 3.26316 A73 3.59025 -0.00001 0.00000 0.00032 0.00032 3.59057 D1 0.67997 0.00000 0.00000 -0.00028 -0.00028 0.67969 D2 -1.45190 0.00000 0.00000 -0.00027 -0.00027 -1.45217 D3 2.76827 -0.00001 0.00000 -0.00027 -0.00027 2.76800 D4 -2.96245 0.00000 0.00000 -0.00023 -0.00023 -2.96268 D5 1.18887 0.00000 0.00000 -0.00022 -0.00022 1.18864 D6 -0.87414 0.00000 0.00000 -0.00023 -0.00023 -0.87437 D7 -0.68352 0.00001 0.00000 0.00034 0.00034 -0.68318 D8 1.44742 0.00000 0.00000 0.00030 0.00030 1.44772 D9 -2.76742 0.00000 0.00000 0.00029 0.00029 -2.76714 D10 2.96087 0.00000 0.00000 0.00028 0.00028 2.96115 D11 -1.19138 0.00000 0.00000 0.00024 0.00024 -1.19114 D12 0.87696 0.00000 0.00000 0.00023 0.00023 0.87720 D13 1.78345 -0.00005 0.00000 -0.00015 -0.00015 1.78330 D14 -1.80998 -0.00004 0.00000 -0.00008 -0.00008 -1.81007 D15 1.30949 0.00000 0.00000 -0.00001 -0.00001 1.30948 D16 -2.96227 0.00000 0.00000 -0.00001 -0.00001 -2.96228 D17 -0.81015 0.00000 0.00000 0.00002 0.00002 -0.81013 D18 -2.87289 0.00000 0.00000 -0.00002 -0.00002 -2.87291 D19 -0.86146 0.00000 0.00000 -0.00002 -0.00002 -0.86149 D20 1.29066 0.00000 0.00000 0.00000 0.00000 1.29066 D21 -0.77444 0.00001 0.00000 0.00003 0.00003 -0.77441 D22 1.23699 0.00001 0.00000 0.00003 0.00003 1.23701 D23 -2.89408 0.00001 0.00000 0.00005 0.00005 -2.89402 D24 -3.01931 0.00000 0.00000 0.00009 0.00009 -3.01922 D25 1.18028 0.00000 0.00000 0.00009 0.00009 1.18037 D26 -0.94616 0.00000 0.00000 0.00012 0.00012 -0.94604 D27 1.16497 0.00000 0.00000 0.00008 0.00008 1.16506 D28 -0.91862 0.00000 0.00000 0.00009 0.00009 -0.91853 D29 -3.04506 0.00000 0.00000 0.00011 0.00011 -3.04495 D30 -0.94658 0.00000 0.00000 0.00004 0.00004 -0.94654 D31 -3.03018 0.00000 0.00000 0.00005 0.00005 -3.03013 D32 1.12657 0.00000 0.00000 0.00007 0.00007 1.12664 D33 3.12171 0.00000 0.00000 -0.00050 -0.00050 3.12121 D34 1.04930 0.00000 0.00000 -0.00050 -0.00050 1.04880 D35 -1.11523 0.00001 0.00000 -0.00051 -0.00051 -1.11573 D36 -1.08280 0.00000 0.00000 -0.00050 -0.00050 -1.08330 D37 3.12797 0.00000 0.00000 -0.00050 -0.00050 3.12747 D38 0.96344 0.00000 0.00000 -0.00050 -0.00050 0.96294 D39 1.05234 0.00000 0.00000 -0.00047 -0.00047 1.05187 D40 -1.02007 0.00000 0.00000 -0.00047 -0.00047 -1.02055 D41 3.09859 0.00000 0.00000 -0.00048 -0.00048 3.09811 D42 3.11994 0.00000 0.00000 0.00015 0.00015 3.12008 D43 -1.12294 0.00000 0.00000 0.00017 0.00017 -1.12278 D44 1.02514 0.00000 0.00000 0.00014 0.00014 1.02528 D45 1.00059 0.00000 0.00000 0.00016 0.00016 1.00075 D46 3.04090 0.00000 0.00000 0.00018 0.00018 3.04108 D47 -1.09421 0.00000 0.00000 0.00016 0.00016 -1.09405 D48 -1.04624 0.00000 0.00000 0.00017 0.00017 -1.04607 D49 0.99407 0.00000 0.00000 0.00019 0.00019 0.99425 D50 -3.14104 0.00000 0.00000 0.00017 0.00017 -3.14087 D51 -1.03192 0.00000 0.00000 -0.00006 -0.00006 -1.03198 D52 1.08624 0.00000 0.00000 -0.00002 -0.00002 1.08622 D53 3.13493 0.00000 0.00000 -0.00002 -0.00002 3.13491 D54 -3.12584 0.00000 0.00000 -0.00006 -0.00006 -3.12590 D55 -1.00768 0.00000 0.00000 -0.00002 -0.00002 -1.00770 D56 1.04101 0.00000 0.00000 -0.00002 -0.00002 1.04098 D57 1.11588 0.00000 0.00000 -0.00007 -0.00007 1.11581 D58 -3.04915 0.00000 0.00000 -0.00003 -0.00003 -3.04918 D59 -1.00046 0.00000 0.00000 -0.00003 -0.00003 -1.00049 D60 0.81978 0.00000 0.00000 -0.00016 -0.00016 0.81963 D61 -1.30221 0.00000 0.00000 -0.00019 -0.00019 -1.30240 D62 2.97112 0.00000 0.00000 -0.00019 -0.00019 2.97093 D63 -1.28028 0.00000 0.00000 -0.00009 -0.00009 -1.28037 D64 2.88091 0.00000 0.00000 -0.00012 -0.00012 2.88079 D65 0.87106 0.00000 0.00000 -0.00012 -0.00012 0.87094 D66 2.90221 0.00000 0.00000 -0.00011 -0.00011 2.90210 D67 0.78022 0.00000 0.00000 -0.00015 -0.00015 0.78007 D68 -1.22963 0.00000 0.00000 -0.00014 -0.00014 -1.22978 D69 3.00110 0.00000 0.00000 0.00032 0.00032 3.00142 D70 -1.19793 0.00000 0.00000 0.00034 0.00034 -1.19759 D71 0.93230 0.00000 0.00000 0.00031 0.00031 0.93261 D72 -1.18713 0.00000 0.00000 0.00033 0.00033 -1.18680 D73 0.89703 0.00000 0.00000 0.00034 0.00034 0.89737 D74 3.02726 0.00000 0.00000 0.00031 0.00031 3.02757 D75 0.92352 0.00000 0.00000 0.00034 0.00034 0.92386 D76 3.00767 0.00000 0.00000 0.00036 0.00036 3.00803 D77 -1.14528 0.00000 0.00000 0.00033 0.00033 -1.14495 D78 3.10003 0.00000 0.00000 0.00054 0.00054 3.10057 D79 -1.11881 0.00000 0.00000 0.00051 0.00051 -1.11831 D80 1.02884 0.00000 0.00000 0.00051 0.00051 1.02934 D81 1.02677 0.00000 0.00000 0.00046 0.00046 1.02723 D82 3.09112 0.00000 0.00000 0.00043 0.00043 3.09154 D83 -1.04442 0.00000 0.00000 0.00042 0.00042 -1.04399 D84 -1.10942 0.00000 0.00000 0.00047 0.00047 -1.10895 D85 0.95492 0.00000 0.00000 0.00044 0.00044 0.95536 D86 3.10258 0.00000 0.00000 0.00043 0.00043 3.10301 D87 -1.91797 -0.00001 0.00000 -0.00011 -0.00011 -1.91808 D88 0.12607 -0.00002 0.00000 -0.00019 -0.00019 0.12588 D89 2.19669 -0.00001 0.00000 -0.00018 -0.00018 2.19651 D90 -1.56112 0.00001 0.00000 0.00025 0.00025 -1.56087 D91 0.20416 0.00000 0.00000 0.00021 0.00021 0.20437 D92 2.80327 0.00000 0.00000 0.00016 0.00016 2.80343 D93 0.93805 0.00000 0.00000 0.00038 0.00038 0.93843 D94 2.99251 0.00000 0.00000 0.00036 0.00036 2.99288 D95 -1.21759 0.00000 0.00000 0.00037 0.00037 -1.21722 D96 -0.87813 0.00000 0.00000 0.00033 0.00033 -0.87780 D97 1.17633 0.00000 0.00000 0.00031 0.00031 1.17664 D98 -3.03377 0.00000 0.00000 0.00032 0.00032 -3.03345 D99 2.82259 0.00000 0.00000 0.00040 0.00040 2.82299 D100 -1.40613 0.00000 0.00000 0.00038 0.00038 -1.40575 D101 0.66695 0.00000 0.00000 0.00039 0.00039 0.66734 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.904874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278056 -0.127018 -0.257438 2 6 0 2.403015 -1.141149 -0.187226 3 6 0 3.481411 -0.618467 0.780518 4 1 0 3.120253 -0.737854 1.807426 5 1 0 4.355649 -1.265995 0.675068 6 6 0 3.854483 0.846162 0.557832 7 1 0 4.605026 1.144641 1.294195 8 1 0 4.315398 0.988325 -0.423992 9 6 0 2.965952 -1.365200 -1.608983 10 1 0 3.687278 -2.184460 -1.573437 11 1 0 3.476958 -0.486497 -1.998295 12 1 0 2.166302 -1.640779 -2.298887 13 6 0 1.849252 -2.475891 0.329347 14 1 0 2.666769 -3.198392 0.353529 15 1 0 1.070263 -2.878356 -0.318467 16 1 0 1.473675 -2.395240 1.352072 17 6 0 1.476203 1.375238 -0.264878 18 6 0 2.613545 1.723355 0.712851 19 1 0 2.235235 1.626610 1.736083 20 1 0 2.859121 2.778104 0.564021 21 6 0 1.794778 1.834142 -1.706554 22 1 0 1.793932 2.925967 -1.730750 23 1 0 2.769395 1.494020 -2.053138 24 1 0 1.031025 1.476362 -2.399536 25 6 0 0.181785 2.061348 0.190095 26 1 0 0.360690 3.137905 0.217412 27 1 0 -0.638468 1.880059 -0.505636 28 1 0 -0.105632 1.738031 1.190207 29 8 0 0.214564 -0.543097 -0.875511 30 1 0 -0.613791 -0.842625 -0.175438 31 6 0 -1.396737 -1.094736 0.994693 32 1 0 -1.393104 -2.180472 0.890758 33 8 0 -0.586857 -0.586779 1.920484 34 1 0 0.039007 -1.242735 2.263305 35 6 0 -2.651845 -0.341680 0.728285 36 1 0 -3.079352 -0.632156 -0.231320 37 1 0 -3.374419 -0.606176 1.512452 38 1 0 -2.493639 0.736011 0.761623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516220 0.000000 3 C 2.484682 1.540345 0.000000 4 H 2.833809 2.157710 1.095093 0.000000 5 H 3.411512 2.138204 1.093026 1.757092 0.000000 6 C 2.872233 2.571240 1.527714 2.147018 2.173963 7 H 3.885024 3.502612 2.152887 2.451886 2.501333 8 H 3.239935 2.871920 2.174434 3.063869 2.508289 9 C 2.491739 1.545474 2.555978 3.476956 2.675442 10 H 3.430637 2.158567 2.834752 3.720809 2.519142 11 H 2.827539 2.204970 2.781949 3.830657 2.920032 12 H 2.692205 2.182837 3.501052 4.311276 3.711888 13 C 2.487526 1.534613 2.513468 2.611691 2.804531 14 H 3.425659 2.143416 2.738973 2.893737 2.586477 15 H 2.759848 2.193476 3.482599 3.647414 3.792173 16 H 2.788122 2.192226 2.741277 2.380230 3.168486 17 C 1.515286 2.682762 3.014725 3.385632 4.018808 18 C 2.479692 3.009957 2.498379 2.740876 3.460140 19 H 2.822327 3.374575 2.739786 2.525675 3.740196 20 H 3.407976 4.016584 3.459886 3.738477 4.313544 21 C 2.492606 3.395683 3.878859 4.551934 4.673439 22 H 3.428920 4.392593 4.660156 5.263212 5.470182 23 H 2.841899 3.249611 3.605436 4.473065 4.192492 24 H 2.687086 3.691617 4.528293 5.192895 5.294038 25 C 2.488181 3.915638 4.291566 4.368740 5.359809 26 H 3.424437 4.758689 4.915925 5.016457 5.963512 27 H 2.786221 4.298802 4.987006 5.131443 6.019379 28 H 2.736545 4.059595 4.311357 4.113065 5.403015 29 O 1.298519 2.370806 3.663387 3.959686 4.480565 30 H 2.024328 3.031563 4.211268 4.229162 5.059441 31 C 3.107866 3.979598 4.906020 4.603379 5.763804 32 H 3.559512 4.080780 5.119854 4.826160 5.825028 33 O 2.903899 3.699878 4.225083 3.711909 5.142058 34 H 3.022286 3.406457 3.799804 3.155440 4.599612 35 C 4.057320 5.198934 6.139720 5.885457 7.068391 36 H 4.386668 5.506121 6.638344 6.527079 7.516817 37 H 5.000762 6.045977 6.894800 6.502700 7.803238 38 H 4.001123 5.329283 6.126678 5.897606 7.136404 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093906 1.749424 0.000000 9 C 3.220977 4.173045 2.960454 0.000000 10 H 3.708764 4.488706 3.432539 1.092136 0.000000 11 H 2.907282 3.843649 2.314414 1.088490 1.762900 12 H 4.146766 5.159086 3.878921 1.091491 1.770659 13 C 3.887054 4.651179 4.318586 2.497554 2.661551 14 H 4.220287 4.848054 4.566302 2.702139 2.404723 15 H 4.731998 5.592828 5.049084 2.747491 2.984159 16 H 4.099482 4.726464 4.762175 3.472134 3.674652 17 C 2.571573 3.503343 2.869851 3.396464 4.390060 18 C 1.527556 2.153803 2.174623 3.879984 4.653067 19 H 2.149265 2.458346 3.066009 4.546904 5.252200 20 H 2.173289 2.499908 2.510024 4.679779 5.466408 21 C 3.216509 4.168620 2.951930 3.408366 4.443921 22 H 3.716055 4.497294 3.438002 4.450008 5.452152 23 H 2.900740 3.833567 2.302165 2.900180 3.821496 24 H 4.137039 5.150453 3.863684 3.527519 4.597796 25 C 3.885951 4.650209 4.314538 4.767547 5.781471 26 H 4.192203 4.811128 4.546626 5.513716 6.526936 27 H 4.731440 5.592357 5.034148 4.974026 6.030969 28 H 4.108265 4.749023 4.765837 5.186535 6.116358 29 O 4.151328 5.179984 4.400678 2.963777 3.903961 30 H 4.832718 5.774521 5.264130 3.891362 4.717427 31 C 5.615447 6.412930 6.243421 5.087764 5.799138 32 H 6.067003 6.869985 6.660093 5.090653 5.646464 33 O 4.861650 5.508693 5.657705 5.068089 5.747025 34 H 4.672257 5.242830 5.521477 4.855576 5.377482 35 C 6.616065 7.429103 7.186037 6.170094 6.991297 36 H 7.133460 8.033297 7.572675 6.243478 7.070941 37 H 7.434891 8.172180 8.088605 7.107726 7.866463 38 H 6.352347 7.130333 6.916092 6.312051 7.223945 11 12 13 14 15 11 H 0.000000 12 H 1.772157 0.000000 13 C 3.467713 2.775887 0.000000 14 H 3.679926 3.116398 1.091295 0.000000 15 H 3.786157 2.579721 1.090168 1.761486 0.000000 16 H 4.345273 3.791892 1.092487 1.750889 1.785173 17 C 3.236326 3.702672 3.914519 4.766336 4.273256 18 C 3.602671 4.537399 4.285427 4.935133 4.961963 19 H 4.466842 5.192453 4.354125 5.037690 5.086556 20 H 4.195809 5.310628 5.355313 5.983295 5.997861 21 C 2.881008 3.544568 4.766995 5.507332 4.965817 22 H 3.814323 4.616991 5.781620 6.527927 6.017341 23 H 2.103829 3.201730 4.720496 5.274590 5.001379 24 H 3.161708 3.318968 4.872022 5.666423 4.826588 25 C 4.705181 4.882528 4.835946 5.819512 5.044671 26 H 5.268470 5.694543 5.808877 6.744271 6.081616 27 H 4.976480 4.845491 5.085298 6.119920 5.059378 28 H 5.286778 5.362072 4.724383 5.723156 4.996985 29 O 3.450661 2.653335 2.803495 3.817649 2.548716 30 H 4.492645 3.588175 2.998158 4.073269 2.645883 31 C 5.751594 4.882733 3.589808 4.620448 3.315385 32 H 5.910472 4.809832 3.303836 4.219875 2.831510 33 O 5.646368 5.147222 3.469163 4.456675 3.606976 34 H 5.527443 5.049497 2.921960 3.791697 3.225568 35 C 6.709503 5.836605 4.997387 6.048875 4.624338 36 H 6.791805 5.727918 5.291961 6.320247 4.719356 37 H 7.699417 6.804138 5.672945 6.675225 5.316979 38 H 6.690268 6.060602 5.418845 6.501990 5.189570 16 17 18 19 20 16 H 0.000000 17 C 4.102565 0.000000 18 C 4.320965 1.539703 0.000000 19 H 4.111291 2.154801 1.095209 0.000000 20 H 5.413315 2.137187 1.093139 1.757527 0.000000 21 C 5.229338 1.546128 2.556594 3.476899 2.679441 22 H 6.158052 2.157427 2.844156 3.728540 2.534258 23 H 5.329229 2.210051 2.779851 3.828982 2.916581 24 H 5.409233 2.182927 3.500332 4.309993 3.717411 25 C 4.783341 1.534036 2.510173 2.606863 2.796728 26 H 5.756899 2.141021 2.705876 2.846805 2.547892 27 H 5.117657 2.187383 3.476328 3.653453 3.766136 28 H 4.427680 2.179701 2.760798 2.406254 3.203689 29 O 3.158785 2.375840 3.662623 3.951097 4.482891 30 H 3.016856 3.048769 4.217702 4.227054 5.071252 31 C 3.171482 3.992628 4.909525 4.598544 5.770329 32 H 2.911591 4.712907 5.596852 5.326659 6.540310 33 O 2.799896 3.589086 4.127671 3.591281 5.003718 34 H 2.053506 3.912931 4.222540 3.651646 5.196899 35 C 4.650391 4.579843 5.655876 5.364082 6.334886 36 H 5.132802 4.978337 6.232894 6.100618 6.894049 37 H 5.170154 5.532941 6.474703 6.041818 7.156109 38 H 5.088511 4.149935 5.201976 4.909683 5.732471 21 22 23 24 25 21 C 0.000000 22 H 1.092093 0.000000 23 H 1.088890 1.762366 0.000000 24 H 1.091581 1.769367 1.772635 0.000000 25 C 2.500129 2.652589 3.471264 2.787401 0.000000 26 H 2.730944 2.427846 3.695892 3.171513 1.091663 27 H 2.713854 2.917430 3.762621 2.556763 1.090744 28 H 3.465836 3.681239 4.341038 3.774482 1.089664 29 O 2.973041 3.906436 3.473299 2.658472 2.814201 30 H 3.912876 4.734808 4.520134 3.609671 3.033087 31 C 5.104981 5.811580 5.774737 4.901567 3.619390 32 H 5.746803 6.565457 6.284490 5.484056 4.578673 33 O 4.968747 5.598129 5.602126 5.053382 3.255401 34 H 5.320684 6.034096 5.794525 5.488139 3.903275 35 C 5.516801 6.040637 6.363642 5.162564 3.754151 36 H 5.658276 6.217510 6.484403 5.103156 4.250597 37 H 6.560316 7.050265 7.407476 6.248883 4.637985 38 H 5.068363 5.421355 6.016392 4.792108 3.039911 26 27 28 29 30 26 H 0.000000 27 H 1.761617 0.000000 28 H 1.767324 1.783247 0.000000 29 O 3.842605 2.595411 3.094069 0.000000 30 H 4.116863 2.742744 2.963613 1.125163 0.000000 31 C 4.648437 3.416923 3.119255 2.529479 1.430305 32 H 5.640419 4.359737 4.135447 2.895739 1.879878 33 O 4.203757 3.460349 2.483873 2.908913 2.111652 34 H 4.845531 4.228221 3.171345 3.220634 2.556111 35 C 4.630753 3.242278 3.319905 3.290749 2.285021 36 H 5.123340 3.513458 4.059746 3.357498 2.475159 37 H 5.444843 4.211825 4.035358 4.311281 3.244371 38 H 3.769941 2.521200 2.624939 3.413310 2.627546 31 32 33 34 35 31 C 0.000000 32 H 1.090705 0.000000 33 O 1.330796 2.061608 0.000000 34 H 1.921625 2.194123 0.969283 0.000000 35 C 1.487737 2.234274 2.396996 3.226278 0.000000 36 H 2.132670 2.549466 3.293153 4.039817 1.089945 37 H 2.101901 2.605862 2.817334 3.552529 1.098631 38 H 2.146893 3.119892 2.593945 3.547503 1.089751 36 37 38 36 H 0.000000 37 H 1.768751 0.000000 38 H 1.789099 1.772282 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860000 0.5453676 0.4519633 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5776010071 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187743 A.U. after 8 cycles Convg = 0.4470D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006975 0.000007149 -0.000012715 2 6 -0.000001378 0.000000794 0.000005273 3 6 -0.000000918 -0.000000920 0.000003216 4 1 -0.000001613 -0.000003722 0.000000907 5 1 -0.000000446 -0.000000280 0.000001284 6 6 -0.000000484 -0.000000982 0.000008606 7 1 -0.000000932 -0.000001478 0.000006438 8 1 -0.000001009 0.000001424 0.000006517 9 6 0.000003775 0.000004857 -0.000001098 10 1 0.000003056 0.000004945 -0.000001717 11 1 0.000004049 0.000005985 0.000002212 12 1 0.000003813 0.000006818 -0.000002855 13 6 0.000004352 -0.000001845 -0.000005916 14 1 0.000000434 -0.000000607 -0.000008011 15 1 0.000000847 0.000002232 -0.000006326 16 1 -0.000001241 -0.000006459 -0.000002597 17 6 0.000001443 -0.000000723 0.000004498 18 6 -0.000001599 0.000001499 0.000005192 19 1 -0.000003736 -0.000004661 0.000005170 20 1 -0.000001414 -0.000000680 0.000010853 21 6 0.000001639 0.000006435 0.000005628 22 1 0.000002940 0.000004894 0.000008725 23 1 0.000000924 0.000003912 0.000005877 24 1 0.000002826 0.000006903 0.000003802 25 6 -0.000001556 -0.000002054 0.000001559 26 1 -0.000001175 -0.000000571 0.000007002 27 1 0.000000322 0.000000639 0.000002805 28 1 -0.000003027 -0.000004897 0.000003568 29 8 -0.000014768 0.000001154 0.000002381 30 1 0.000013826 -0.000003899 0.000005230 31 6 -0.000003837 -0.000001698 -0.000001221 32 1 0.000001058 -0.000003627 -0.000011292 33 8 -0.000004277 0.000001874 -0.000015941 34 1 -0.000005052 -0.000009121 -0.000008300 35 6 -0.000003421 -0.000007908 -0.000006895 36 1 0.000003841 0.000003498 -0.000009850 37 1 -0.000002069 -0.000005735 -0.000010215 38 1 -0.000002167 -0.000003146 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015941 RMS 0.000005167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017926 RMS 0.000002667 Search for a saddle point. Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.03683 0.00003 0.00190 0.00197 0.00403 Eigenvalues --- 0.00407 0.00495 0.00580 0.00834 0.00963 Eigenvalues --- 0.01049 0.01281 0.01662 0.02306 0.02440 Eigenvalues --- 0.03269 0.03621 0.03830 0.03835 0.03935 Eigenvalues --- 0.04026 0.04240 0.04298 0.04362 0.04389 Eigenvalues --- 0.04417 0.04485 0.04575 0.04589 0.04661 Eigenvalues --- 0.04679 0.04750 0.04765 0.04806 0.05604 Eigenvalues --- 0.05810 0.06051 0.06458 0.06770 0.07080 Eigenvalues --- 0.07389 0.07891 0.08210 0.08654 0.10192 Eigenvalues --- 0.10444 0.10706 0.11713 0.11832 0.11900 Eigenvalues --- 0.12172 0.12310 0.12558 0.12697 0.13859 Eigenvalues --- 0.14218 0.14432 0.14531 0.14651 0.14928 Eigenvalues --- 0.15211 0.15413 0.15457 0.15763 0.17275 Eigenvalues --- 0.17486 0.18153 0.18260 0.18840 0.20998 Eigenvalues --- 0.22524 0.23678 0.24847 0.25945 0.26205 Eigenvalues --- 0.26284 0.26465 0.26922 0.27662 0.29384 Eigenvalues --- 0.30232 0.31548 0.32688 0.32756 0.32920 Eigenvalues --- 0.33539 0.33594 0.33636 0.33660 0.33766 Eigenvalues --- 0.33838 0.33904 0.33919 0.33998 0.34017 Eigenvalues --- 0.34110 0.34214 0.34506 0.34670 0.34786 Eigenvalues --- 0.34966 0.38097 0.38296 0.38565 0.39013 Eigenvalues --- 0.44133 0.51926 0.542921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58573 -0.54472 0.16798 0.14939 -0.13547 D96 D6 D12 D100 D5 1 0.12864 -0.12706 0.12460 -0.11966 -0.11456 RFO step: Lambda0=3.357839701D-11 Lambda=-3.90346911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044365 RMS(Int)= 0.00006426 Iteration 2 RMS(Cart)= 0.00007210 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00000 0.00000 0.00043 0.00043 2.86567 R2 2.86347 0.00000 0.00000 -0.00012 -0.00012 2.86335 R3 2.45385 0.00001 0.00000 0.00047 0.00047 2.45432 R4 2.91083 0.00000 0.00000 -0.00014 -0.00014 2.91069 R5 2.92052 0.00000 0.00000 0.00016 0.00016 2.92068 R6 2.90000 0.00000 0.00000 0.00015 0.00015 2.90015 R7 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06942 R8 2.06552 0.00000 0.00000 0.00001 0.00001 2.06553 R9 2.88696 0.00000 0.00000 -0.00024 -0.00023 2.88673 R10 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06542 R11 2.06718 0.00000 0.00000 0.00002 0.00002 2.06720 R12 2.88666 0.00000 0.00000 -0.00008 -0.00008 2.88658 R13 2.06384 0.00000 0.00000 -0.00007 -0.00007 2.06377 R14 2.05695 0.00000 0.00000 0.00003 0.00003 2.05698 R15 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R16 2.06225 0.00000 0.00000 -0.00003 -0.00003 2.06222 R17 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R18 2.06450 0.00000 0.00000 0.00032 0.00032 2.06482 R19 2.90962 0.00000 0.00000 0.00020 0.00020 2.90981 R20 2.92176 0.00000 0.00000 -0.00018 -0.00018 2.92158 R21 2.89891 0.00000 0.00000 0.00008 0.00008 2.89899 R22 2.06965 0.00000 0.00000 -0.00003 -0.00003 2.06962 R23 2.06573 0.00000 0.00000 -0.00006 -0.00006 2.06567 R24 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R25 2.05770 0.00000 0.00000 -0.00002 -0.00002 2.05768 R26 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R27 2.06294 0.00000 0.00000 0.00004 0.00004 2.06298 R28 2.06121 0.00000 0.00000 -0.00013 -0.00013 2.06107 R29 2.05917 0.00000 0.00000 0.00019 0.00019 2.05936 R30 2.12625 -0.00001 0.00000 -0.00158 -0.00158 2.12467 R31 2.70288 -0.00001 0.00000 0.00095 0.00095 2.70384 R32 2.06113 0.00000 0.00000 0.00007 0.00007 2.06121 R33 2.51484 -0.00001 0.00000 -0.00046 -0.00046 2.51438 R34 2.81142 0.00000 0.00000 -0.00047 -0.00047 2.81094 R35 1.83168 0.00000 0.00000 -0.00001 -0.00001 1.83167 R36 2.05970 0.00000 0.00000 -0.00021 -0.00021 2.05948 R37 2.07611 0.00000 0.00000 -0.00007 -0.00007 2.07604 R38 2.05933 0.00000 0.00000 0.00017 0.00017 2.05950 A1 2.17282 0.00000 0.00000 0.00177 0.00176 2.17457 A2 1.99916 0.00000 0.00000 0.00032 0.00032 1.99948 A3 2.00692 0.00000 0.00000 0.00006 0.00006 2.00698 A4 1.89819 0.00000 0.00000 0.00049 0.00048 1.89867 A5 1.90141 0.00000 0.00000 -0.00104 -0.00104 1.90037 A6 1.90667 0.00000 0.00000 0.00064 0.00064 1.90732 A7 1.95212 0.00000 0.00000 -0.00032 -0.00032 1.95180 A8 1.91376 0.00000 0.00000 0.00030 0.00030 1.91407 A9 1.89127 0.00000 0.00000 -0.00005 -0.00006 1.89121 A10 1.89786 0.00000 0.00000 0.00022 0.00022 1.89808 A11 1.87374 0.00000 0.00000 0.00013 0.00013 1.87387 A12 1.98745 0.00000 0.00000 -0.00072 -0.00072 1.98673 A13 1.86467 0.00000 0.00000 0.00001 0.00001 1.86468 A14 1.89837 0.00000 0.00000 -0.00014 -0.00014 1.89823 A15 1.93753 0.00000 0.00000 0.00054 0.00054 1.93807 A16 1.90847 0.00000 0.00000 0.00070 0.00070 1.90917 A17 1.93726 0.00000 0.00000 0.00001 0.00001 1.93727 A18 1.91491 0.00000 0.00000 -0.00115 -0.00115 1.91375 A19 1.85444 0.00000 0.00000 0.00011 0.00011 1.85455 A20 1.90991 0.00000 0.00000 0.00077 0.00077 1.91068 A21 1.93772 0.00000 0.00000 -0.00035 -0.00035 1.93737 A22 1.89588 0.00000 0.00000 0.00037 0.00037 1.89625 A23 1.96384 0.00000 0.00000 -0.00035 -0.00035 1.96349 A24 1.92967 0.00000 0.00000 -0.00003 -0.00003 1.92964 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89131 0.00000 0.00000 0.00025 0.00025 1.89156 A27 1.89831 0.00000 0.00000 -0.00020 -0.00020 1.89811 A28 1.88911 0.00000 0.00000 0.00020 0.00020 1.88932 A29 1.95942 0.00000 0.00000 -0.00048 -0.00048 1.95894 A30 1.95515 0.00000 0.00000 0.00071 0.00071 1.95586 A31 1.87973 0.00000 0.00000 -0.00104 -0.00104 1.87869 A32 1.86050 0.00000 0.00000 0.00009 0.00009 1.86059 A33 1.91547 0.00000 0.00000 0.00047 0.00047 1.91594 A34 1.89402 0.00000 0.00000 0.00098 0.00098 1.89500 A35 1.90263 0.00000 0.00000 -0.00052 -0.00051 1.90212 A36 1.90881 0.00000 0.00000 -0.00025 -0.00025 1.90856 A37 1.95282 0.00000 0.00000 -0.00032 -0.00032 1.95250 A38 1.91117 0.00000 0.00000 -0.00003 -0.00003 1.91114 A39 1.89406 0.00000 0.00000 0.00013 0.00012 1.89418 A40 1.98865 0.00000 0.00000 -0.00024 -0.00025 1.98840 A41 1.90149 0.00000 0.00000 -0.00003 -0.00003 1.90145 A42 1.93667 0.00000 0.00000 0.00021 0.00021 1.93688 A43 1.89458 0.00000 0.00000 0.00013 0.00013 1.89471 A44 1.87302 0.00000 0.00000 -0.00001 0.00000 1.87302 A45 1.86506 0.00000 0.00000 -0.00005 -0.00005 1.86501 A46 1.89361 0.00000 0.00000 0.00029 0.00029 1.89390 A47 1.96980 0.00000 0.00000 -0.00027 -0.00027 1.96953 A48 1.92891 0.00000 0.00000 -0.00023 -0.00023 1.92868 A49 1.88170 0.00000 0.00000 0.00037 0.00037 1.88207 A50 1.88923 0.00000 0.00000 0.00032 0.00032 1.88955 A51 1.89843 0.00000 0.00000 -0.00044 -0.00044 1.89799 A52 1.88621 0.00000 0.00000 0.00037 0.00037 1.88658 A53 1.95092 0.00000 0.00000 -0.00040 -0.00040 1.95052 A54 1.94128 0.00000 0.00000 0.00005 0.00005 1.94134 A55 1.87875 0.00000 0.00000 -0.00031 -0.00031 1.87845 A56 1.88901 0.00000 0.00000 0.00043 0.00043 1.88943 A57 1.91533 0.00000 0.00000 -0.00012 -0.00012 1.91521 A58 1.97371 0.00002 0.00000 0.00055 0.00055 1.97427 A59 1.66662 0.00000 0.00000 -0.00215 -0.00215 1.66447 A60 1.74032 -0.00001 0.00000 -0.00080 -0.00080 1.73952 A61 1.79886 0.00000 0.00000 0.00090 0.00090 1.79975 A62 2.03110 0.00000 0.00000 0.00045 0.00045 2.03155 A63 2.08245 0.00000 0.00000 0.00060 0.00060 2.08304 A64 2.03172 0.00000 0.00000 0.00007 0.00007 2.03179 A65 1.96134 -0.00001 0.00000 -0.00103 -0.00103 1.96030 A66 1.93227 0.00000 0.00000 -0.00059 -0.00059 1.93168 A67 1.88093 0.00000 0.00000 0.00040 0.00040 1.88133 A68 1.95263 0.00000 0.00000 0.00037 0.00037 1.95300 A69 1.88208 0.00000 0.00000 0.00130 0.00130 1.88338 A70 1.92563 0.00000 0.00000 -0.00038 -0.00038 1.92525 A71 1.88781 0.00000 0.00000 -0.00105 -0.00105 1.88676 A72 3.26316 -0.00002 0.00000 -0.00236 -0.00236 3.26080 A73 3.59057 -0.00001 0.00000 -0.01061 -0.01061 3.57997 D1 0.67969 0.00000 0.00000 -0.00743 -0.00743 0.67226 D2 -1.45217 0.00000 0.00000 -0.00669 -0.00670 -1.45887 D3 2.76800 0.00000 0.00000 -0.00639 -0.00639 2.76161 D4 -2.96268 0.00000 0.00000 -0.00265 -0.00265 -2.96533 D5 1.18864 0.00000 0.00000 -0.00191 -0.00191 1.18673 D6 -0.87437 0.00000 0.00000 -0.00161 -0.00161 -0.87598 D7 -0.68318 0.00000 0.00000 0.00865 0.00865 -0.67453 D8 1.44772 0.00000 0.00000 0.00854 0.00854 1.45626 D9 -2.76714 0.00000 0.00000 0.00824 0.00825 -2.75889 D10 2.96115 0.00000 0.00000 0.00378 0.00378 2.96493 D11 -1.19114 0.00000 0.00000 0.00367 0.00367 -1.18747 D12 0.87720 0.00000 0.00000 0.00338 0.00338 0.88057 D13 1.78330 0.00000 0.00000 -0.00277 -0.00276 1.78054 D14 -1.81007 0.00000 0.00000 0.00205 0.00204 -1.80802 D15 1.30948 0.00000 0.00000 0.00011 0.00011 1.30960 D16 -2.96228 0.00000 0.00000 0.00030 0.00031 -2.96197 D17 -0.81013 0.00000 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-0.02003 -0.02003 -1.13577 D36 -1.08330 0.00000 0.00000 -0.01952 -0.01952 -1.10282 D37 3.12747 0.00000 0.00000 -0.01808 -0.01808 3.10939 D38 0.96294 0.00000 0.00000 -0.01887 -0.01887 0.94407 D39 1.05187 0.00000 0.00000 -0.01976 -0.01976 1.03210 D40 -1.02055 0.00000 0.00000 -0.01832 -0.01832 -1.03887 D41 3.09811 0.00000 0.00000 -0.01911 -0.01911 3.07899 D42 3.12008 0.00000 0.00000 0.00491 0.00491 3.12499 D43 -1.12278 0.00000 0.00000 0.00547 0.00547 -1.11731 D44 1.02528 0.00000 0.00000 0.00424 0.00424 1.02952 D45 1.00075 0.00000 0.00000 0.00521 0.00521 1.00596 D46 3.04108 0.00000 0.00000 0.00577 0.00577 3.04684 D47 -1.09405 0.00000 0.00000 0.00454 0.00454 -1.08951 D48 -1.04607 0.00000 0.00000 0.00496 0.00496 -1.04111 D49 0.99425 0.00000 0.00000 0.00553 0.00553 0.99978 D50 -3.14087 0.00000 0.00000 0.00430 0.00430 -3.13658 D51 -1.03198 0.00000 0.00000 -0.00285 -0.00285 -1.03483 D52 1.08622 0.00000 0.00000 -0.00287 -0.00287 1.08335 D53 3.13491 0.00000 0.00000 -0.00283 -0.00283 3.13208 D54 -3.12590 0.00000 0.00000 -0.00348 -0.00348 -3.12937 D55 -1.00770 0.00000 0.00000 -0.00350 -0.00350 -1.01120 D56 1.04098 0.00000 0.00000 -0.00346 -0.00345 1.03753 D57 1.11581 0.00000 0.00000 -0.00387 -0.00387 1.11194 D58 -3.04918 0.00000 0.00000 -0.00389 -0.00389 -3.05307 D59 -1.00049 0.00000 0.00000 -0.00385 -0.00385 -1.00434 D60 0.81963 0.00000 0.00000 -0.00308 -0.00308 0.81655 D61 -1.30240 0.00000 0.00000 -0.00297 -0.00297 -1.30537 D62 2.97093 0.00000 0.00000 -0.00297 -0.00297 2.96796 D63 -1.28037 0.00000 0.00000 -0.00288 -0.00288 -1.28325 D64 2.88079 0.00000 0.00000 -0.00277 -0.00277 2.87802 D65 0.87094 0.00000 0.00000 -0.00277 -0.00278 0.86816 D66 2.90210 0.00000 0.00000 -0.00281 -0.00281 2.89929 D67 0.78007 0.00000 0.00000 -0.00270 -0.00270 0.77737 D68 -1.22978 0.00000 0.00000 -0.00271 -0.00271 -1.23248 D69 3.00142 0.00000 0.00000 0.01666 0.01666 3.01808 D70 -1.19759 0.00000 0.00000 0.01715 0.01715 -1.18045 D71 0.93261 0.00000 0.00000 0.01622 0.01622 0.94883 D72 -1.18680 0.00000 0.00000 0.01734 0.01733 -1.16947 D73 0.89737 0.00000 0.00000 0.01783 0.01782 0.91519 D74 3.02757 0.00000 0.00000 0.01690 0.01690 3.04447 D75 0.92386 0.00000 0.00000 0.01718 0.01718 0.94104 D76 3.00803 0.00000 0.00000 0.01767 0.01767 3.02570 D77 -1.14495 0.00000 0.00000 0.01674 0.01674 -1.12820 D78 3.10057 0.00000 0.00000 0.00702 0.00701 3.10758 D79 -1.11831 0.00000 0.00000 0.00664 0.00664 -1.11167 D80 1.02934 0.00000 0.00000 0.00624 0.00623 1.03558 D81 1.02723 0.00000 0.00000 0.00599 0.00599 1.03322 D82 3.09154 0.00000 0.00000 0.00561 0.00561 3.09715 D83 -1.04399 0.00000 0.00000 0.00521 0.00521 -1.03878 D84 -1.10895 0.00000 0.00000 0.00632 0.00632 -1.10263 D85 0.95536 0.00000 0.00000 0.00595 0.00595 0.96131 D86 3.10301 0.00000 0.00000 0.00554 0.00554 3.10855 D87 -1.91808 0.00000 0.00000 0.00156 0.00156 -1.91652 D88 0.12588 0.00000 0.00000 0.00203 0.00203 0.12791 D89 2.19651 0.00000 0.00000 0.00264 0.00264 2.19915 D90 -1.56087 0.00000 0.00000 0.00610 0.00610 -1.55476 D91 0.20437 0.00000 0.00000 0.00332 0.00332 0.20769 D92 2.80343 0.00000 0.00000 0.00550 0.00550 2.80893 D93 0.93843 0.00000 0.00000 0.01820 0.01820 0.95663 D94 2.99288 0.00000 0.00000 0.01968 0.01968 3.01256 D95 -1.21722 0.00000 0.00000 0.01886 0.01886 -1.19836 D96 -0.87780 0.00000 0.00000 0.02000 0.02000 -0.85780 D97 1.17664 0.00000 0.00000 0.02148 0.02148 1.19813 D98 -3.03345 0.00000 0.00000 0.02066 0.02066 -3.01279 D99 2.82299 -0.00001 0.00000 0.01781 0.01781 2.84080 D100 -1.40575 0.00000 0.00000 0.01929 0.01929 -1.38646 D101 0.66734 0.00000 0.00000 0.01847 0.01847 0.68581 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.055127 0.001800 NO RMS Displacement 0.010441 0.001200 NO Predicted change in Energy=-1.953912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.280956 -0.125951 -0.257253 2 6 0 2.405078 -1.141160 -0.184327 3 6 0 3.485407 -0.616562 0.780098 4 1 0 3.125651 -0.731727 1.807974 5 1 0 4.358768 -1.265459 0.675742 6 6 0 3.858926 0.846893 0.551380 7 1 0 4.614548 1.146918 1.281866 8 1 0 4.313225 0.986100 -0.433954 9 6 0 2.965947 -1.369425 -1.606321 10 1 0 3.689740 -2.186389 -1.569225 11 1 0 3.473578 -0.490647 -1.999903 12 1 0 2.165657 -1.649621 -2.293628 13 6 0 1.851015 -2.474217 0.336498 14 1 0 2.663284 -3.202962 0.342381 15 1 0 1.058241 -2.868260 -0.299651 16 1 0 1.494186 -2.396074 1.366288 17 6 0 1.477560 1.376456 -0.261548 18 6 0 2.619027 1.724558 0.711533 19 1 0 2.245032 1.628050 1.736358 20 1 0 2.864142 2.779219 0.561553 21 6 0 1.789006 1.838779 -1.703587 22 1 0 1.803987 2.930608 -1.722067 23 1 0 2.755001 1.485895 -2.061334 24 1 0 1.013611 1.495621 -2.391021 25 6 0 0.184216 2.059727 0.200835 26 1 0 0.359336 3.137033 0.223539 27 1 0 -0.640137 1.873575 -0.488627 28 1 0 -0.095210 1.738065 1.203850 29 8 0 0.217123 -0.541893 -0.875359 30 1 0 -0.610749 -0.841779 -0.176215 31 6 0 -1.401703 -1.096127 0.988652 32 1 0 -1.394454 -2.181607 0.881882 33 8 0 -0.598320 -0.587871 1.919576 34 1 0 0.029408 -1.242573 2.261367 35 6 0 -2.656237 -0.345028 0.715490 36 1 0 -3.086565 -0.648681 -0.238631 37 1 0 -3.376591 -0.595866 1.506107 38 1 0 -2.496513 0.732910 0.732451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516449 0.000000 3 C 2.485237 1.540270 0.000000 4 H 2.834613 2.157806 1.095087 0.000000 5 H 3.412021 2.138241 1.093031 1.757099 0.000000 6 C 2.871627 2.570466 1.527589 2.146803 2.174244 7 H 3.886119 3.502397 2.153275 2.454162 2.500474 8 H 3.234584 2.868549 2.174335 3.063904 2.510582 9 C 2.491066 1.545557 2.555707 3.477007 2.675551 10 H 3.430585 2.158889 2.832919 3.720176 2.517060 11 H 2.824433 2.204807 2.782877 3.831332 2.922837 12 H 2.692785 2.182889 3.500964 4.311295 3.711398 13 C 2.488345 1.534693 2.513742 2.612702 2.804462 14 H 3.426133 2.143623 2.748990 2.910112 2.596096 15 H 2.751665 2.193203 3.482404 3.644316 3.796556 16 H 2.799073 2.192930 2.734089 2.372092 3.156101 17 C 1.515222 2.684147 3.014730 3.382834 4.019899 18 C 2.480597 3.010097 2.497231 2.737187 3.459507 19 H 2.824968 3.373895 2.737014 2.519755 3.737001 20 H 3.408362 4.017021 3.459055 3.734796 4.313510 21 C 2.492019 3.401137 3.882676 4.552492 4.679870 22 H 3.429547 4.393774 4.655150 5.255539 5.466569 23 H 2.832942 3.247618 3.609371 4.475129 4.199239 24 H 2.693313 3.709218 4.541706 5.201284 5.312126 25 C 2.487946 3.914877 4.289049 4.362013 5.358105 26 H 3.424560 4.759659 4.916458 5.013008 5.965055 27 H 2.782487 4.295877 4.983027 5.122805 6.016506 28 H 2.739199 4.058129 4.306350 4.103509 5.397960 29 O 1.298770 2.371453 3.664395 3.961799 4.481371 30 H 2.024235 3.030661 4.212334 4.231999 5.059787 31 C 3.112906 3.983653 4.915010 4.615303 5.771449 32 H 3.561063 4.081148 5.125697 4.836440 5.829355 33 O 2.912668 3.708495 4.239818 3.728419 5.155479 34 H 3.025998 3.411087 3.811821 3.170687 4.610650 35 C 4.061491 5.201961 6.147983 5.896888 7.075243 36 H 4.398731 5.513948 6.650538 6.541187 7.526585 37 H 5.002300 6.048355 6.900328 6.510663 7.808562 38 H 3.998304 5.327121 6.132432 5.908523 7.140839 6 7 8 9 10 6 C 0.000000 7 H 1.092973 0.000000 8 H 1.093915 1.749485 0.000000 9 C 3.219495 4.170311 2.956028 0.000000 10 H 3.704914 4.482736 3.426698 1.092100 0.000000 11 H 2.906295 3.841021 2.310408 1.088506 1.762882 12 H 4.146543 5.157699 3.875237 1.091497 1.770793 13 C 3.886856 4.652252 4.316233 2.497636 2.663744 14 H 4.227832 4.859168 4.568724 2.692750 2.396094 15 H 4.729741 5.591973 5.046687 2.755583 3.000258 16 H 4.095474 4.721925 4.756780 3.472246 3.671738 17 C 2.571419 3.503643 2.867594 3.400525 4.392906 18 C 1.527513 2.154311 2.174343 3.881435 4.652289 19 H 2.149193 2.460215 3.065905 4.547315 5.250143 20 H 2.173381 2.499437 2.511206 4.682018 5.466178 21 C 3.217652 4.168369 2.951391 3.418658 4.453406 22 H 3.705834 4.483796 3.425875 4.455764 5.455556 23 H 2.907447 3.840549 2.307861 2.899033 3.821202 24 H 4.144200 5.155429 3.870035 3.554696 4.625389 25 C 3.885531 4.650774 4.313276 4.771051 5.783712 26 H 4.195159 4.815335 4.548851 5.518240 6.530270 27 H 4.730461 5.592351 5.032533 4.976960 6.033145 28 H 4.105496 4.747353 4.762578 5.188857 6.116954 29 O 4.150547 5.181028 4.394047 2.962288 3.904470 30 H 4.833116 5.777946 5.258621 3.887978 4.716212 31 C 5.625012 6.427481 6.246590 5.087726 5.801224 32 H 6.072812 6.880928 6.659083 5.085656 5.644198 33 O 4.878273 5.530837 5.669194 5.074128 5.754515 34 H 4.685631 5.262376 5.530175 4.857815 5.381659 35 C 6.625327 7.443857 7.187942 6.168399 6.991563 36 H 7.148476 8.052530 7.580736 6.246836 7.074838 37 H 7.439473 8.182046 8.087009 7.107277 7.868955 38 H 6.359040 7.144261 6.913547 6.303027 7.217323 11 12 13 14 15 11 H 0.000000 12 H 1.772047 0.000000 13 C 3.467857 2.774261 0.000000 14 H 3.674169 3.099846 1.091277 0.000000 15 H 3.791800 2.586000 1.090159 1.760794 0.000000 16 H 4.345099 3.795136 1.092657 1.751070 1.785598 17 C 3.239141 3.709444 3.914691 4.768830 4.265547 18 C 3.604064 4.541104 4.284881 4.941527 4.955050 19 H 4.467420 5.195211 4.352407 5.045471 5.076475 20 H 4.198154 5.315503 5.354967 5.989564 5.991408 21 C 2.889950 3.557942 4.771554 5.510853 4.966011 22 H 3.817030 4.629902 5.783773 6.528477 6.017165 23 H 2.104007 3.198867 4.716914 5.269880 4.994115 24 H 3.185855 3.351007 4.888785 5.680633 4.839347 25 C 4.708244 4.889553 4.832523 5.819082 5.029857 26 H 5.272785 5.701841 5.807236 6.746691 6.068421 27 H 4.979573 4.852157 5.078381 6.113460 5.040356 28 H 5.288425 5.368454 4.720530 5.724086 4.980882 29 O 3.445536 2.652420 2.805722 3.814168 2.539862 30 H 4.486742 3.583920 2.998001 4.069818 2.628191 31 C 5.750342 4.879117 3.592299 4.623911 3.294163 32 H 5.904385 4.800132 3.303957 4.218942 2.807708 33 O 5.652620 5.149561 3.473280 4.468144 3.587385 34 H 5.530472 5.047498 2.922383 3.803018 3.203150 35 C 6.705907 5.831588 4.999239 6.050149 4.603754 36 H 6.794301 5.728066 5.295569 6.318441 4.702092 37 H 7.695972 6.801831 5.676623 6.680666 5.300214 38 H 6.678685 6.047268 5.416959 6.501289 5.164294 16 17 18 19 20 16 H 0.000000 17 C 4.108785 0.000000 18 C 4.321294 1.539808 0.000000 19 H 4.110267 2.154980 1.095195 0.000000 20 H 5.413690 2.137253 1.093108 1.757457 0.000000 21 C 5.238800 1.546032 2.556322 3.476433 2.677911 22 H 6.165019 2.157558 2.835710 3.721811 2.522255 23 H 5.329909 2.209765 2.786439 3.834415 2.926455 24 H 5.430803 2.182683 3.500802 4.309198 3.713460 25 C 4.788368 1.534079 2.510270 2.605982 2.798177 26 H 5.762728 2.141347 2.709137 2.849825 2.552712 27 H 5.121127 2.187083 3.476311 3.651717 3.768692 28 H 4.432117 2.179853 2.758557 2.402582 3.202235 29 O 3.177083 2.376032 3.663901 3.955013 4.483438 30 H 3.037417 3.047768 4.219673 4.232432 5.072554 31 C 3.196662 3.995851 4.919281 4.612904 5.779114 32 H 2.936815 4.713355 5.603140 5.337553 6.545842 33 O 2.820337 3.595158 4.142223 3.609504 5.016987 34 H 2.068165 3.914276 4.232255 3.664028 5.205756 35 C 4.675076 4.583273 5.666710 5.381231 6.345014 36 H 5.158723 4.993290 6.252108 6.124542 6.913878 37 H 5.194686 5.529687 6.477896 6.049914 7.157522 38 H 5.110574 4.146739 5.210811 4.928626 5.740489 21 22 23 24 25 21 C 0.000000 22 H 1.092088 0.000000 23 H 1.088879 1.762591 0.000000 24 H 1.091586 1.769571 1.772351 0.000000 25 C 2.500198 2.660760 3.472122 2.779178 0.000000 26 H 2.728229 2.432079 3.699475 3.155667 1.091682 27 H 2.716261 2.934695 3.761737 2.548889 1.090673 28 H 3.466064 3.686475 4.341511 3.769796 1.089764 29 O 2.970585 3.910667 3.458220 2.661408 2.815618 30 H 3.908591 4.738303 4.505554 3.606571 3.031976 31 C 5.103180 5.817133 5.766060 4.896232 3.618730 32 H 5.743045 6.568509 6.271449 5.480208 4.576564 33 O 4.971445 5.604671 5.602938 5.051783 3.252108 34 H 5.320881 6.035919 5.793025 5.487356 3.895503 35 C 5.511907 6.046906 6.351734 5.148415 3.757112 36 H 5.666105 6.239342 6.480938 5.103162 4.269264 37 H 6.550803 7.049504 7.393022 6.231837 4.629822 38 H 5.052019 5.417456 5.995884 4.760124 3.037987 26 27 28 29 30 26 H 0.000000 27 H 1.761378 0.000000 28 H 1.767692 1.783196 0.000000 29 O 3.842174 2.592092 3.101431 0.000000 30 H 4.114829 2.733425 2.970851 1.124325 0.000000 31 C 4.648258 3.403155 3.128238 2.530279 1.430810 32 H 5.638894 4.346468 4.141923 2.893741 1.878537 33 O 4.203398 3.443821 2.485027 2.911825 2.111153 34 H 4.841750 4.209647 3.165133 3.219509 2.551910 35 C 4.632542 3.230596 3.337159 3.290251 2.286027 36 H 5.139987 3.522681 4.089684 3.366183 2.484119 37 H 5.434764 4.191095 4.038075 4.311505 3.246623 38 H 3.767582 2.497655 2.645527 3.402058 2.619433 31 32 33 34 35 31 C 0.000000 32 H 1.090743 0.000000 33 O 1.330552 2.061707 0.000000 34 H 1.920763 2.193661 0.969276 0.000000 35 C 1.487488 2.234458 2.396627 3.226144 0.000000 36 H 2.131945 2.543354 3.294377 4.038810 1.089832 37 H 2.101951 2.614020 2.808881 3.548165 1.098592 38 H 2.147003 3.119499 2.599398 3.552519 1.089840 36 37 38 36 H 0.000000 37 H 1.769467 0.000000 38 H 1.788842 1.771645 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8862613 0.5445207 0.4511268 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.2529369479 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735170934 A.U. after 9 cycles Convg = 0.8439D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000138374 -0.000127699 0.000344154 2 6 -0.000005357 -0.000007644 -0.000114787 3 6 0.000018391 -0.000018092 -0.000020984 4 1 -0.000030159 -0.000009206 0.000001735 5 1 -0.000003837 -0.000002090 -0.000021057 6 6 -0.000015069 0.000014631 -0.000047994 7 1 -0.000038072 -0.000000580 0.000046705 8 1 0.000038155 0.000012505 0.000026871 9 6 -0.000029020 0.000036143 -0.000019067 10 1 -0.000003006 0.000005245 -0.000013123 11 1 -0.000004547 0.000021471 -0.000006749 12 1 0.000010293 -0.000003575 -0.000003703 13 6 -0.000066234 0.000011392 0.000030170 14 1 0.000020428 0.000017742 0.000089312 15 1 0.000039448 -0.000046296 -0.000062303 16 1 -0.000104701 0.000152814 -0.000067830 17 6 -0.000050772 0.000011690 -0.000031401 18 6 0.000008592 -0.000033802 -0.000001691 19 1 0.000009557 -0.000017160 0.000014006 20 1 -0.000022679 0.000005585 0.000006370 21 6 0.000018652 -0.000058632 -0.000011710 22 1 -0.000046519 0.000003147 -0.000007444 23 1 0.000052211 0.000052152 0.000017437 24 1 0.000022649 -0.000024863 -0.000007065 25 6 0.000029239 0.000064360 0.000041144 26 1 0.000011811 -0.000002617 0.000031952 27 1 0.000003189 0.000033250 -0.000031553 28 1 0.000005120 0.000005211 -0.000064499 29 8 0.000204947 0.000088527 -0.000157023 30 1 -0.000133269 -0.000012845 -0.000117988 31 6 0.000055579 -0.000043515 -0.000133533 32 1 -0.000026774 0.000012672 0.000117183 33 8 0.000181695 -0.000098531 0.000113348 34 1 0.000027242 -0.000037410 0.000092829 35 6 0.000006547 0.000062069 -0.000024529 36 1 -0.000006188 0.000006285 -0.000026749 37 1 -0.000037798 -0.000074771 -0.000039409 38 1 -0.000001371 0.000002437 0.000058975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344154 RMS 0.000066441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000699806 RMS 0.000096231 Search for a saddle point. Step number 32 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.03701 0.00091 0.00194 0.00215 0.00340 Eigenvalues --- 0.00407 0.00501 0.00583 0.00924 0.00957 Eigenvalues --- 0.01072 0.01292 0.01650 0.02312 0.02433 Eigenvalues --- 0.03205 0.03618 0.03830 0.03835 0.03935 Eigenvalues --- 0.04024 0.04239 0.04295 0.04355 0.04383 Eigenvalues --- 0.04419 0.04485 0.04575 0.04586 0.04661 Eigenvalues --- 0.04666 0.04746 0.04756 0.04801 0.05594 Eigenvalues --- 0.05811 0.06038 0.06458 0.06765 0.07080 Eigenvalues --- 0.07389 0.07892 0.08211 0.08654 0.10194 Eigenvalues --- 0.10438 0.10690 0.11711 0.11832 0.11899 Eigenvalues --- 0.12172 0.12310 0.12557 0.12697 0.13858 Eigenvalues --- 0.14217 0.14433 0.14531 0.14653 0.14920 Eigenvalues --- 0.15214 0.15416 0.15456 0.15757 0.17278 Eigenvalues --- 0.17476 0.18155 0.18259 0.18831 0.20995 Eigenvalues --- 0.22524 0.23647 0.24683 0.25939 0.26199 Eigenvalues --- 0.26283 0.26433 0.26903 0.27663 0.29335 Eigenvalues --- 0.30208 0.31547 0.32688 0.32756 0.32920 Eigenvalues --- 0.33539 0.33594 0.33636 0.33660 0.33766 Eigenvalues --- 0.33835 0.33904 0.33919 0.33998 0.34016 Eigenvalues --- 0.34105 0.34216 0.34507 0.34670 0.34781 Eigenvalues --- 0.34966 0.38093 0.38293 0.38560 0.39017 Eigenvalues --- 0.44145 0.51925 0.542911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58487 -0.54384 0.16771 0.15198 -0.13557 D96 D6 D12 D100 D5 1 0.12887 -0.12783 0.12501 -0.11992 -0.11528 RFO step: Lambda0=5.904073411D-10 Lambda=-3.29579823D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01014651 RMS(Int)= 0.00006345 Iteration 2 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86567 -0.00024 0.00000 -0.00042 -0.00042 2.86525 R2 2.86335 0.00006 0.00000 0.00010 0.00010 2.86346 R3 2.45432 -0.00018 0.00000 -0.00046 -0.00046 2.45386 R4 2.91069 -0.00003 0.00000 0.00014 0.00014 2.91082 R5 2.92068 0.00002 0.00000 -0.00015 -0.00015 2.92053 R6 2.90015 -0.00007 0.00000 -0.00015 -0.00015 2.90000 R7 2.06942 0.00001 0.00000 0.00001 0.00001 2.06943 R8 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06552 R9 2.88673 -0.00002 0.00000 0.00023 0.00023 2.88696 R10 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 R11 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06718 R12 2.88658 -0.00001 0.00000 0.00008 0.00008 2.88666 R13 2.06377 0.00000 0.00000 0.00007 0.00007 2.06384 R14 2.05698 0.00001 0.00000 -0.00003 -0.00003 2.05695 R15 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06262 R16 2.06222 0.00000 0.00000 0.00004 0.00004 2.06225 R17 2.06010 0.00002 0.00000 0.00002 0.00002 2.06012 R18 2.06482 -0.00001 0.00000 -0.00031 -0.00031 2.06451 R19 2.90981 -0.00003 0.00000 -0.00019 -0.00019 2.90963 R20 2.92158 0.00002 0.00000 0.00016 0.00016 2.92174 R21 2.89899 -0.00001 0.00000 -0.00008 -0.00008 2.89891 R22 2.06962 0.00000 0.00000 0.00003 0.00003 2.06965 R23 2.06567 0.00000 0.00000 0.00006 0.00006 2.06573 R24 2.06375 0.00000 0.00000 0.00001 0.00001 2.06376 R25 2.05768 0.00003 0.00000 0.00002 0.00002 2.05770 R26 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06279 R27 2.06298 0.00000 0.00000 -0.00003 -0.00003 2.06295 R28 2.06107 0.00001 0.00000 0.00013 0.00013 2.06120 R29 2.05936 -0.00007 0.00000 -0.00018 -0.00018 2.05917 R30 2.12467 0.00005 0.00000 0.00154 0.00154 2.12620 R31 2.70384 0.00008 0.00000 -0.00102 -0.00102 2.70282 R32 2.06121 -0.00003 0.00000 -0.00007 -0.00007 2.06114 R33 2.51438 0.00023 0.00000 0.00045 0.00045 2.51483 R34 2.81094 0.00004 0.00000 0.00046 0.00046 2.81140 R35 1.83167 0.00007 0.00000 0.00001 0.00001 1.83168 R36 2.05948 0.00002 0.00000 0.00023 0.00023 2.05971 R37 2.07604 0.00002 0.00000 0.00007 0.00007 2.07611 R38 2.05950 0.00001 0.00000 -0.00018 -0.00018 2.05932 A1 2.17457 0.00002 0.00000 -0.00168 -0.00169 2.17288 A2 1.99948 -0.00004 0.00000 -0.00031 -0.00030 1.99918 A3 2.00698 0.00002 0.00000 -0.00005 -0.00004 2.00693 A4 1.89867 0.00000 0.00000 -0.00046 -0.00046 1.89821 A5 1.90037 0.00006 0.00000 0.00100 0.00100 1.90137 A6 1.90732 -0.00014 0.00000 -0.00060 -0.00060 1.90672 A7 1.95180 -0.00001 0.00000 0.00030 0.00031 1.95211 A8 1.91407 0.00000 0.00000 -0.00029 -0.00029 1.91377 A9 1.89121 0.00009 0.00000 0.00003 0.00003 1.89125 A10 1.89808 -0.00002 0.00000 -0.00021 -0.00021 1.89787 A11 1.87387 -0.00001 0.00000 -0.00014 -0.00013 1.87373 A12 1.98673 0.00002 0.00000 0.00070 0.00069 1.98742 A13 1.86468 0.00001 0.00000 -0.00001 -0.00001 1.86468 A14 1.89823 -0.00001 0.00000 0.00014 0.00014 1.89837 A15 1.93807 0.00001 0.00000 -0.00053 -0.00053 1.93754 A16 1.90917 0.00002 0.00000 -0.00067 -0.00067 1.90850 A17 1.93727 0.00000 0.00000 -0.00001 -0.00001 1.93725 A18 1.91375 -0.00004 0.00000 0.00112 0.00112 1.91487 A19 1.85455 0.00000 0.00000 -0.00011 -0.00011 1.85445 A20 1.91068 -0.00002 0.00000 -0.00074 -0.00073 1.90995 A21 1.93737 0.00003 0.00000 0.00033 0.00033 1.93770 A22 1.89625 0.00001 0.00000 -0.00036 -0.00036 1.89588 A23 1.96349 0.00000 0.00000 0.00035 0.00035 1.96383 A24 1.92964 0.00000 0.00000 0.00003 0.00003 1.92967 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89156 -0.00001 0.00000 -0.00024 -0.00024 1.89132 A27 1.89811 0.00000 0.00000 0.00020 0.00020 1.89831 A28 1.88932 0.00005 0.00000 -0.00022 -0.00022 1.88909 A29 1.95894 0.00003 0.00000 0.00046 0.00046 1.95940 A30 1.95586 -0.00019 0.00000 -0.00065 -0.00065 1.95521 A31 1.87869 0.00000 0.00000 0.00102 0.00102 1.87971 A32 1.86059 0.00007 0.00000 -0.00008 -0.00008 1.86051 A33 1.91594 0.00005 0.00000 -0.00047 -0.00047 1.91547 A34 1.89500 -0.00002 0.00000 -0.00095 -0.00095 1.89404 A35 1.90212 -0.00003 0.00000 0.00051 0.00051 1.90262 A36 1.90856 0.00007 0.00000 0.00023 0.00023 1.90880 A37 1.95250 0.00002 0.00000 0.00032 0.00033 1.95283 A38 1.91114 -0.00001 0.00000 0.00001 0.00001 1.91115 A39 1.89418 -0.00002 0.00000 -0.00012 -0.00012 1.89407 A40 1.98840 0.00000 0.00000 0.00025 0.00024 1.98864 A41 1.90145 0.00001 0.00000 0.00003 0.00003 1.90148 A42 1.93688 -0.00001 0.00000 -0.00020 -0.00020 1.93668 A43 1.89471 -0.00001 0.00000 -0.00014 -0.00014 1.89457 A44 1.87302 0.00001 0.00000 0.00001 0.00001 1.87303 A45 1.86501 0.00000 0.00000 0.00005 0.00005 1.86506 A46 1.89390 0.00000 0.00000 -0.00029 -0.00029 1.89361 A47 1.96953 0.00000 0.00000 0.00027 0.00027 1.96980 A48 1.92868 0.00000 0.00000 0.00021 0.00021 1.92889 A49 1.88207 -0.00001 0.00000 -0.00035 -0.00035 1.88172 A50 1.88955 -0.00001 0.00000 -0.00031 -0.00031 1.88924 A51 1.89799 0.00000 0.00000 0.00042 0.00042 1.89842 A52 1.88658 -0.00001 0.00000 -0.00037 -0.00037 1.88621 A53 1.95052 0.00000 0.00000 0.00041 0.00041 1.95092 A54 1.94134 0.00001 0.00000 -0.00006 -0.00006 1.94128 A55 1.87845 0.00000 0.00000 0.00031 0.00031 1.87876 A56 1.88943 0.00000 0.00000 -0.00042 -0.00042 1.88901 A57 1.91521 0.00001 0.00000 0.00011 0.00011 1.91532 A58 1.97427 -0.00060 0.00000 -0.00047 -0.00047 1.97380 A59 1.66447 0.00004 0.00000 0.00208 0.00208 1.66655 A60 1.73952 0.00008 0.00000 0.00084 0.00084 1.74036 A61 1.79975 -0.00009 0.00000 -0.00086 -0.00086 1.79889 A62 2.03155 -0.00013 0.00000 -0.00043 -0.00043 2.03111 A63 2.08304 0.00005 0.00000 -0.00061 -0.00061 2.08243 A64 2.03179 0.00006 0.00000 -0.00007 -0.00008 2.03171 A65 1.96030 0.00009 0.00000 0.00098 0.00098 1.96129 A66 1.93168 0.00001 0.00000 0.00065 0.00065 1.93233 A67 1.88133 -0.00001 0.00000 -0.00039 -0.00039 1.88094 A68 1.95300 -0.00001 0.00000 -0.00043 -0.00043 1.95257 A69 1.88338 -0.00002 0.00000 -0.00136 -0.00136 1.88203 A70 1.92525 0.00002 0.00000 0.00037 0.00037 1.92562 A71 1.88676 0.00001 0.00000 0.00111 0.00111 1.88787 A72 3.26080 0.00070 0.00000 0.00187 0.00187 3.26267 A73 3.57997 0.00011 0.00000 0.00979 0.00979 3.58976 D1 0.67226 0.00005 0.00000 0.00719 0.00719 0.67945 D2 -1.45887 0.00002 0.00000 0.00649 0.00649 -1.45238 D3 2.76161 -0.00004 0.00000 0.00621 0.00621 2.76782 D4 -2.96533 0.00006 0.00000 0.00263 0.00263 -2.96270 D5 1.18673 0.00004 0.00000 0.00193 0.00193 1.18866 D6 -0.87598 -0.00002 0.00000 0.00165 0.00165 -0.87433 D7 -0.67453 -0.00003 0.00000 -0.00838 -0.00837 -0.68291 D8 1.45626 -0.00004 0.00000 -0.00825 -0.00825 1.44800 D9 -2.75889 -0.00004 0.00000 -0.00796 -0.00796 -2.76685 D10 2.96493 -0.00003 0.00000 -0.00373 -0.00373 2.96120 D11 -1.18747 -0.00004 0.00000 -0.00361 -0.00361 -1.19107 D12 0.88057 -0.00004 0.00000 -0.00332 -0.00332 0.87726 D13 1.78054 -0.00048 0.00000 0.00266 0.00266 1.78320 D14 -1.80802 -0.00046 0.00000 -0.00193 -0.00193 -1.80995 D15 1.30960 -0.00007 0.00000 -0.00008 -0.00008 1.30951 D16 -2.96197 -0.00007 0.00000 -0.00027 -0.00027 -2.96224 D17 -0.80952 -0.00005 0.00000 -0.00058 -0.00058 -0.81010 D18 -2.87398 0.00000 0.00000 0.00105 0.00105 -2.87293 D19 -0.86236 -0.00001 0.00000 0.00087 0.00087 -0.86150 D20 1.29009 0.00002 0.00000 0.00055 0.00055 1.29064 D21 -0.77555 0.00010 0.00000 0.00109 0.00109 -0.77446 D22 1.23607 0.00010 0.00000 0.00091 0.00091 1.23698 D23 -2.89467 0.00012 0.00000 0.00059 0.00060 -2.89407 D24 -3.02331 0.00004 0.00000 0.00414 0.00414 -3.01918 D25 1.17626 0.00003 0.00000 0.00417 0.00417 1.18043 D26 -0.94962 0.00003 0.00000 0.00364 0.00364 -0.94598 D27 1.16126 0.00001 0.00000 0.00385 0.00386 1.16511 D28 -0.92236 0.00000 0.00000 0.00388 0.00389 -0.91847 D29 -3.04824 0.00000 0.00000 0.00336 0.00336 -3.04488 D30 -0.95048 -0.00004 0.00000 0.00401 0.00401 -0.94648 D31 -3.03409 -0.00005 0.00000 0.00404 0.00404 -3.03006 D32 1.12321 -0.00005 0.00000 0.00351 0.00351 1.12672 D33 3.10053 0.00013 0.00000 0.02046 0.02046 3.12099 D34 1.02956 0.00008 0.00000 0.01907 0.01907 1.04863 D35 -1.13577 0.00014 0.00000 0.01984 0.01984 -1.11593 D36 -1.10282 0.00004 0.00000 0.01936 0.01936 -1.08346 D37 3.10939 -0.00001 0.00000 0.01797 0.01797 3.12736 D38 0.94407 0.00005 0.00000 0.01874 0.01874 0.96281 D39 1.03210 0.00008 0.00000 0.01958 0.01958 1.05168 D40 -1.03887 0.00004 0.00000 0.01818 0.01818 -1.02068 D41 3.07899 0.00009 0.00000 0.01896 0.01896 3.09795 D42 3.12499 -0.00003 0.00000 -0.00474 -0.00474 3.12025 D43 -1.11731 -0.00002 0.00000 -0.00528 -0.00528 -1.12259 D44 1.02952 0.00000 0.00000 -0.00411 -0.00411 1.02541 D45 1.00596 0.00000 0.00000 -0.00504 -0.00504 1.00092 D46 3.04684 0.00001 0.00000 -0.00558 -0.00558 3.04126 D47 -1.08951 0.00003 0.00000 -0.00441 -0.00441 -1.09392 D48 -1.04111 -0.00002 0.00000 -0.00481 -0.00481 -1.04592 D49 0.99978 -0.00001 0.00000 -0.00536 -0.00536 0.99442 D50 -3.13658 0.00001 0.00000 -0.00418 -0.00418 -3.14076 D51 -1.03483 0.00002 0.00000 0.00275 0.00275 -1.03207 D52 1.08335 0.00001 0.00000 0.00275 0.00276 1.08610 D53 3.13208 0.00002 0.00000 0.00272 0.00272 3.13479 D54 -3.12937 0.00003 0.00000 0.00334 0.00334 -3.12604 D55 -1.01120 0.00002 0.00000 0.00334 0.00334 -1.00786 D56 1.03753 0.00002 0.00000 0.00330 0.00330 1.04083 D57 1.11194 0.00002 0.00000 0.00373 0.00373 1.11566 D58 -3.05307 0.00001 0.00000 0.00373 0.00373 -3.04934 D59 -1.00434 0.00002 0.00000 0.00369 0.00369 -1.00065 D60 0.81655 -0.00001 0.00000 0.00298 0.00298 0.81953 D61 -1.30537 -0.00001 0.00000 0.00289 0.00289 -1.30248 D62 2.96796 -0.00001 0.00000 0.00289 0.00289 2.97086 D63 -1.28325 0.00003 0.00000 0.00278 0.00278 -1.28047 D64 2.87802 0.00003 0.00000 0.00268 0.00268 2.88070 D65 0.86816 0.00003 0.00000 0.00269 0.00269 0.87085 D66 2.89929 0.00005 0.00000 0.00271 0.00271 2.90199 D67 0.77737 0.00005 0.00000 0.00261 0.00261 0.77998 D68 -1.23248 0.00005 0.00000 0.00262 0.00262 -1.22987 D69 3.01808 0.00000 0.00000 -0.01587 -0.01587 3.00220 D70 -1.18045 -0.00001 0.00000 -0.01634 -0.01634 -1.19678 D71 0.94883 0.00000 0.00000 -0.01545 -0.01545 0.93339 D72 -1.16947 -0.00004 0.00000 -0.01652 -0.01652 -1.18599 D73 0.91519 -0.00004 0.00000 -0.01698 -0.01699 0.89821 D74 3.04447 -0.00003 0.00000 -0.01609 -0.01609 3.02838 D75 0.94104 -0.00006 0.00000 -0.01637 -0.01637 0.92467 D76 3.02570 -0.00006 0.00000 -0.01684 -0.01684 3.00886 D77 -1.12820 -0.00005 0.00000 -0.01595 -0.01595 -1.14415 D78 3.10758 -0.00001 0.00000 -0.00710 -0.00710 3.10048 D79 -1.11167 -0.00002 0.00000 -0.00671 -0.00671 -1.11838 D80 1.03558 -0.00001 0.00000 -0.00632 -0.00632 1.02926 D81 1.03322 -0.00002 0.00000 -0.00609 -0.00609 1.02713 D82 3.09715 -0.00003 0.00000 -0.00571 -0.00570 3.09145 D83 -1.03878 -0.00001 0.00000 -0.00531 -0.00531 -1.04409 D84 -1.10263 -0.00002 0.00000 -0.00643 -0.00642 -1.10905 D85 0.96131 -0.00003 0.00000 -0.00604 -0.00604 0.95527 D86 3.10855 -0.00001 0.00000 -0.00565 -0.00565 3.10291 D87 -1.91652 -0.00014 0.00000 -0.00145 -0.00144 -1.91797 D88 0.12791 -0.00029 0.00000 -0.00184 -0.00184 0.12606 D89 2.19915 -0.00019 0.00000 -0.00242 -0.00242 2.19674 D90 -1.55476 -0.00006 0.00000 -0.00581 -0.00581 -1.56057 D91 0.20769 -0.00001 0.00000 -0.00308 -0.00308 0.20461 D92 2.80893 -0.00003 0.00000 -0.00527 -0.00527 2.80366 D93 0.95663 -0.00003 0.00000 -0.01975 -0.01975 0.93688 D94 3.01256 -0.00006 0.00000 -0.02125 -0.02125 2.99130 D95 -1.19836 -0.00006 0.00000 -0.02039 -0.02039 -1.21875 D96 -0.85780 -0.00005 0.00000 -0.02149 -0.02149 -0.87928 D97 1.19813 -0.00007 0.00000 -0.02299 -0.02299 1.17514 D98 -3.01279 -0.00007 0.00000 -0.02213 -0.02213 -3.03492 D99 2.84080 0.00003 0.00000 -0.01929 -0.01929 2.82151 D100 -1.38646 0.00000 0.00000 -0.02080 -0.02080 -1.40726 D101 0.68581 0.00001 0.00000 -0.01994 -0.01994 0.66587 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.056162 0.001800 NO RMS Displacement 0.010149 0.001200 NO Predicted change in Energy=-1.666352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278254 -0.127076 -0.257308 2 6 0 2.403243 -1.141185 -0.187133 3 6 0 3.481814 -0.618368 0.780338 4 1 0 3.120867 -0.737625 1.807336 5 1 0 4.356045 -1.265891 0.674793 6 6 0 3.854787 0.846240 0.557364 7 1 0 4.605594 1.144836 1.293409 8 1 0 4.315328 0.988302 -0.424651 9 6 0 2.965929 -1.365374 -1.608973 10 1 0 3.687245 -2.184645 -1.573489 11 1 0 3.476890 -0.486715 -1.998444 12 1 0 2.166149 -1.640983 -2.298714 13 6 0 1.849636 -2.475909 0.329661 14 1 0 2.667165 -3.198405 0.353571 15 1 0 1.070458 -2.878383 -0.317921 16 1 0 1.474366 -2.395284 1.352506 17 6 0 1.476266 1.375188 -0.264720 18 6 0 2.613856 1.723388 0.712698 19 1 0 2.235824 1.626638 1.736034 20 1 0 2.859339 2.778146 0.563790 21 6 0 1.794364 1.834189 -1.706460 22 1 0 1.794213 2.926021 -1.730430 23 1 0 2.768564 1.493490 -2.053641 24 1 0 1.030007 1.477033 -2.399097 25 6 0 0.181911 2.061136 0.190677 26 1 0 0.360738 3.137705 0.218095 27 1 0 -0.638512 1.879874 -0.504858 28 1 0 -0.105222 1.737654 1.190823 29 8 0 0.214651 -0.543236 -0.875152 30 1 0 -0.613587 -0.842783 -0.174988 31 6 0 -1.397187 -1.094584 0.994732 32 1 0 -1.393493 -2.180342 0.890993 33 8 0 -0.587855 -0.586444 1.920894 34 1 0 0.037940 -1.242307 2.264019 35 6 0 -2.652143 -0.341595 0.727470 36 1 0 -3.078353 -0.631122 -0.233006 37 1 0 -3.375695 -0.607146 1.510376 38 1 0 -2.494216 0.736089 0.762170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516227 0.000000 3 C 2.484704 1.540342 0.000000 4 H 2.833857 2.157719 1.095094 0.000000 5 H 3.411526 2.138201 1.093026 1.757095 0.000000 6 C 2.872204 2.571209 1.527712 2.147021 2.173971 7 H 3.885058 3.502606 2.152908 2.451979 2.501313 8 H 3.239736 2.871794 2.174427 3.063875 2.508350 9 C 2.491712 1.545479 2.555966 3.476959 2.675426 10 H 3.430621 2.158576 2.834771 3.720837 2.519161 11 H 2.827525 2.204971 2.781903 3.830623 2.919970 12 H 2.692139 2.182839 3.501040 4.311286 3.711884 13 C 2.487575 1.534616 2.513479 2.611740 2.804523 14 H 3.425684 2.143401 2.739047 2.893910 2.586525 15 H 2.759809 2.193463 3.482597 3.647429 3.792188 16 H 2.788321 2.192274 2.741287 2.380266 3.168421 17 C 1.515275 2.682804 3.014736 3.385574 4.018844 18 C 2.479710 3.009956 2.498349 2.740781 3.460122 19 H 2.822386 3.374529 2.739689 2.525496 3.740093 20 H 3.407982 4.016599 3.459866 3.738375 4.313547 21 C 2.492584 3.395871 3.879006 4.551989 4.673657 22 H 3.428950 4.392590 4.659897 5.262899 5.469936 23 H 2.841491 3.249435 3.605566 4.473158 4.192688 24 H 2.687387 3.692374 4.528893 5.193312 5.294805 25 C 2.488158 3.915600 4.291480 4.368537 5.359746 26 H 3.424418 4.758670 4.915823 5.016192 5.963448 27 H 2.786238 4.298840 4.986986 5.131323 6.019386 28 H 2.736477 4.059418 4.311168 4.112754 5.402821 29 O 1.298527 2.370833 3.663420 3.959750 4.480592 30 H 2.024371 3.031577 4.211333 4.229281 5.059485 31 C 3.108321 3.980232 4.906872 4.604406 5.764667 32 H 3.559878 4.081349 5.120608 4.827066 5.825817 33 O 2.904814 3.701106 4.226593 3.713539 5.143594 34 H 3.023112 3.407789 3.801431 3.157167 4.601328 35 C 4.057564 5.199305 6.140426 5.886476 7.069074 36 H 4.385735 5.505466 6.637983 6.527225 7.516468 37 H 5.001441 6.046723 6.896267 6.504654 7.804610 38 H 4.001990 5.330145 6.127628 5.898590 7.137341 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093907 1.749425 0.000000 9 C 3.220920 4.172946 2.960285 0.000000 10 H 3.708756 4.488643 3.432478 1.092135 0.000000 11 H 2.907186 3.843465 2.314190 1.088490 1.762896 12 H 4.146681 5.158976 3.878688 1.091490 1.770664 13 C 3.887050 4.651228 4.318493 2.497539 2.661507 14 H 4.220324 4.848149 4.566244 2.702007 2.404544 15 H 4.731959 5.592841 5.048943 2.747512 2.984174 16 H 4.099529 4.726578 4.762143 3.472151 3.674595 17 C 2.571570 3.503359 2.869762 3.396585 4.390184 18 C 1.527556 2.153826 2.174609 3.880021 4.653121 19 H 2.149262 2.458427 3.066002 4.546896 5.252184 20 H 2.173296 2.499890 2.510072 4.679852 5.466505 21 C 3.216564 4.168625 2.951918 3.408706 4.444289 22 H 3.715569 4.496674 3.437417 4.450139 5.452256 23 H 2.901062 3.833925 2.302456 2.899964 3.821413 24 H 4.137384 5.150707 3.864018 3.528650 4.598959 25 C 3.885930 4.650225 4.314480 4.767648 5.781549 26 H 4.192170 4.811094 4.546629 5.513884 6.527084 27 H 4.731432 5.592378 5.034071 4.974204 6.031124 28 H 4.108231 4.749079 4.765768 5.186483 6.116261 29 O 4.151305 5.180022 4.400467 2.963770 3.903947 30 H 4.832754 5.774658 5.263973 3.891318 4.717367 31 C 5.616166 6.413860 6.243868 5.088161 5.799606 32 H 6.067615 6.870793 6.660470 5.091027 5.646909 33 O 4.863010 5.510262 5.658852 5.069129 5.748168 34 H 4.673652 5.244426 5.522736 4.856782 5.378837 35 C 6.616648 7.429975 7.186214 6.170075 6.991358 36 H 7.132721 8.032871 7.571379 6.242255 7.069910 37 H 7.436426 8.174196 8.089599 7.107843 7.866628 38 H 6.353261 7.131381 6.916795 6.312817 7.224711 11 12 13 14 15 11 H 0.000000 12 H 1.772157 0.000000 13 C 3.467697 2.775903 0.000000 14 H 3.679795 3.116279 1.091296 0.000000 15 H 3.786179 2.579775 1.090167 1.761473 0.000000 16 H 4.345297 3.791958 1.092493 1.750898 1.785176 17 C 3.236507 3.702750 3.914542 4.766369 4.273216 18 C 3.602731 4.537404 4.285423 4.935166 4.961910 19 H 4.466859 5.192436 4.354069 5.037688 5.086455 20 H 4.195918 5.310663 5.355316 5.983334 5.997819 21 C 2.881448 3.544829 4.767158 5.507496 4.965926 22 H 3.814446 4.617229 5.781686 6.527917 6.017484 23 H 2.103803 3.201232 4.720243 5.274356 5.000957 24 H 3.162920 3.320078 4.872747 5.667203 4.827275 25 C 4.705389 4.882618 4.835846 5.819433 5.044506 26 H 5.268764 5.694708 5.808781 6.744202 6.081475 27 H 4.976754 4.845665 5.085287 6.119912 5.059302 28 H 5.286849 5.362013 4.724107 5.722919 4.996632 29 O 3.450678 2.653285 2.803565 3.817658 2.548691 30 H 4.492636 3.588073 2.998206 4.073287 2.645772 31 C 5.751976 4.882898 3.590576 4.621267 3.315761 32 H 5.910824 4.810009 3.304593 4.220690 2.831923 33 O 5.647416 5.147978 3.470369 4.458027 3.607670 34 H 5.528642 5.050420 2.923312 3.793278 3.226337 35 C 6.709450 5.836277 4.997956 6.049480 4.624489 36 H 6.790348 5.726409 5.291966 6.320284 4.719113 37 H 7.699625 6.803676 5.673662 6.676000 5.316903 38 H 6.691065 6.061228 5.419691 6.502850 5.190175 16 17 18 19 20 16 H 0.000000 17 C 4.102668 0.000000 18 C 4.321024 1.539708 0.000000 19 H 4.111298 2.154802 1.095209 0.000000 20 H 5.413372 2.137197 1.093137 1.757525 0.000000 21 C 5.229543 1.546119 2.556593 3.476884 2.679414 22 H 6.158172 2.157424 2.843768 3.728241 2.533733 23 H 5.329105 2.210038 2.780184 3.829253 2.917109 24 H 5.409882 2.182907 3.500363 4.309951 3.717264 25 C 4.783302 1.534036 2.510167 2.606813 2.796772 26 H 5.756825 2.141023 2.705821 2.846648 2.547899 27 H 5.117718 2.187386 3.476324 3.653427 3.766147 28 H 4.427462 2.179700 2.760832 2.406258 3.203812 29 O 3.159023 2.375846 3.662654 3.951175 4.482912 30 H 3.017126 3.048759 4.217773 4.227196 5.071304 31 C 3.172640 3.992834 4.910089 4.599277 5.770767 32 H 2.912699 4.713064 5.597298 5.327207 6.540660 33 O 2.801379 3.589638 4.128682 3.592363 5.004532 34 H 2.055123 3.913385 4.223421 3.652439 5.197606 35 C 4.651494 4.579906 5.656423 5.365013 6.335298 36 H 5.133553 4.977030 6.232119 6.100415 6.893052 37 H 5.171601 5.533726 6.476295 6.043993 7.157643 38 H 5.089563 4.150624 5.202846 4.910679 5.733228 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088888 1.762376 0.000000 24 H 1.091581 1.769377 1.772623 0.000000 25 C 2.500128 2.652960 3.471306 2.787001 0.000000 26 H 2.730998 2.428252 3.696195 3.171033 1.091665 27 H 2.713821 2.917979 3.762472 2.556243 1.090743 28 H 3.465832 3.681547 4.341061 3.774148 1.089668 29 O 2.972998 3.906694 3.472688 2.658702 2.814217 30 H 3.912776 4.735059 4.519564 3.609654 3.033031 31 C 5.104914 5.811782 5.774443 4.901281 3.619202 32 H 5.746795 6.565689 6.284157 5.484016 4.578480 33 O 4.969118 5.598556 5.602554 5.053488 3.255130 34 H 5.321143 6.034490 5.795091 5.488502 3.902847 35 C 5.516292 6.040585 6.362875 5.161497 3.754081 36 H 5.656164 6.215902 6.481907 5.100478 4.249362 37 H 6.560309 7.050818 7.407213 6.248038 4.638738 38 H 5.068716 5.422129 6.016586 4.791947 3.040397 26 27 28 29 30 26 H 0.000000 27 H 1.761619 0.000000 28 H 1.767332 1.783243 0.000000 29 O 3.842637 2.595470 3.094031 0.000000 30 H 4.116808 2.742680 2.963533 1.125139 0.000000 31 C 4.648198 3.416395 3.119166 2.529520 1.430271 32 H 5.640190 4.359329 4.135243 2.895775 1.879796 33 O 4.203409 3.459706 2.483419 2.909254 2.111656 34 H 4.845051 4.227562 3.170555 3.220919 2.555946 35 C 4.630599 3.241645 3.320359 3.290527 2.285023 36 H 5.122001 3.511669 4.059297 3.356181 2.474517 37 H 5.445625 4.211722 4.036854 4.311080 3.244258 38 H 3.770218 2.521357 2.625675 3.414009 2.628282 31 32 33 34 35 31 C 0.000000 32 H 1.090709 0.000000 33 O 1.330790 2.061616 0.000000 34 H 1.921588 2.194108 0.969283 0.000000 35 C 1.487729 2.234263 2.396977 3.226270 0.000000 36 H 2.132711 2.549943 3.293002 4.039797 1.089951 37 H 2.101898 2.605322 2.817979 3.553070 1.098629 38 H 2.146841 3.119897 2.593444 3.547029 1.089747 36 37 38 36 H 0.000000 37 H 1.768719 0.000000 38 H 1.789094 1.772314 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860270 0.5452719 0.4518950 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5450013182 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187748 A.U. after 10 cycles Convg = 0.4025D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000213 -0.000002212 -0.000002070 2 6 -0.000003011 -0.000000679 0.000001698 3 6 -0.000001360 -0.000000007 0.000003030 4 1 -0.000005403 -0.000003976 0.000000106 5 1 -0.000000346 -0.000000204 0.000000751 6 6 -0.000001422 -0.000000502 0.000005815 7 1 -0.000002584 -0.000001572 0.000008371 8 1 0.000000208 0.000002195 0.000007171 9 6 0.000004562 0.000005924 -0.000001353 10 1 0.000002971 0.000004991 -0.000002012 11 1 0.000003580 0.000007239 0.000001477 12 1 0.000004401 0.000006124 -0.000002891 13 6 -0.000000583 -0.000001408 0.000000205 14 1 0.000000697 -0.000000711 -0.000007637 15 1 0.000000206 0.000000865 -0.000007380 16 1 -0.000006970 0.000005426 -0.000006619 17 6 -0.000002745 -0.000000745 0.000005485 18 6 -0.000000672 -0.000002379 0.000005911 19 1 -0.000003186 -0.000004572 0.000005708 20 1 -0.000002160 -0.000000351 0.000009998 21 6 0.000003147 0.000005186 0.000005391 22 1 0.000000164 0.000004789 0.000007632 23 1 0.000004228 0.000006342 0.000006214 24 1 0.000003996 0.000005134 0.000003005 25 6 0.000000587 0.000003288 0.000005926 26 1 -0.000001721 -0.000000473 0.000005425 27 1 0.000000452 0.000000511 0.000002093 28 1 -0.000001020 -0.000002041 -0.000000917 29 8 -0.000002960 0.000005401 -0.000008335 30 1 0.000008134 0.000000782 0.000002422 31 6 -0.000005711 -0.000006100 -0.000008076 32 1 0.000002699 -0.000002661 -0.000012553 33 8 0.000006870 -0.000011573 -0.000003636 34 1 0.000000139 -0.000010059 -0.000001478 35 6 -0.000001119 -0.000002756 -0.000009528 36 1 -0.000000480 -0.000001000 -0.000007717 37 1 -0.000002071 -0.000005088 -0.000007472 38 1 -0.000001303 -0.000003127 -0.000004156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012553 RMS 0.000004597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051158 RMS 0.000006766 Search for a saddle point. Step number 33 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.03704 0.00085 0.00183 0.00204 0.00352 Eigenvalues --- 0.00427 0.00494 0.00574 0.00785 0.00961 Eigenvalues --- 0.01019 0.01295 0.01642 0.02316 0.02444 Eigenvalues --- 0.03318 0.03619 0.03830 0.03835 0.03935 Eigenvalues --- 0.04024 0.04240 0.04295 0.04357 0.04388 Eigenvalues --- 0.04425 0.04486 0.04574 0.04585 0.04661 Eigenvalues --- 0.04667 0.04744 0.04756 0.04801 0.05603 Eigenvalues --- 0.05811 0.06058 0.06459 0.06767 0.07081 Eigenvalues --- 0.07389 0.07887 0.08211 0.08654 0.10194 Eigenvalues --- 0.10428 0.10671 0.11713 0.11832 0.11899 Eigenvalues --- 0.12171 0.12310 0.12558 0.12700 0.13853 Eigenvalues --- 0.14214 0.14433 0.14531 0.14654 0.14915 Eigenvalues --- 0.15216 0.15415 0.15459 0.15743 0.17278 Eigenvalues --- 0.17472 0.18157 0.18270 0.18818 0.20995 Eigenvalues --- 0.22517 0.23666 0.24733 0.25928 0.26205 Eigenvalues --- 0.26281 0.26438 0.26911 0.27663 0.29339 Eigenvalues --- 0.30226 0.31548 0.32688 0.32756 0.32920 Eigenvalues --- 0.33539 0.33595 0.33635 0.33660 0.33766 Eigenvalues --- 0.33831 0.33903 0.33919 0.33999 0.34013 Eigenvalues --- 0.34100 0.34217 0.34506 0.34670 0.34777 Eigenvalues --- 0.34966 0.38099 0.38298 0.38572 0.39024 Eigenvalues --- 0.44154 0.51926 0.543071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58359 -0.54239 0.16739 0.15402 -0.13840 D6 D12 D96 D100 D5 1 -0.12993 0.12729 0.12499 -0.12322 -0.11756 RFO step: Lambda0=4.768419340D-11 Lambda=-4.43577497D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048853 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86525 -0.00002 0.00000 0.00000 0.00000 2.86525 R2 2.86346 0.00000 0.00000 0.00002 0.00002 2.86348 R3 2.45386 -0.00001 0.00000 -0.00002 -0.00002 2.45384 R4 2.91082 0.00000 0.00000 0.00000 0.00000 2.91083 R5 2.92053 0.00000 0.00000 0.00000 0.00000 2.92053 R6 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R7 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R8 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R9 2.88696 0.00000 0.00000 0.00000 0.00000 2.88695 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R12 2.88666 0.00000 0.00000 -0.00001 -0.00001 2.88666 R13 2.06384 0.00000 0.00000 0.00000 0.00000 2.06383 R14 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R17 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R18 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R19 2.90963 0.00000 0.00000 0.00000 0.00000 2.90962 R20 2.92174 0.00000 0.00000 0.00000 0.00000 2.92174 R21 2.89891 0.00000 0.00000 -0.00001 -0.00001 2.89890 R22 2.06965 0.00000 0.00000 0.00000 0.00000 2.06964 R23 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R28 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R29 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05917 R30 2.12620 -0.00001 0.00000 0.00003 0.00003 2.12623 R31 2.70282 0.00000 0.00000 -0.00009 -0.00009 2.70273 R32 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R33 2.51483 0.00001 0.00000 0.00002 0.00002 2.51485 R34 2.81140 0.00000 0.00000 0.00001 0.00001 2.81141 R35 1.83168 0.00001 0.00000 0.00001 0.00001 1.83169 R36 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R37 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R38 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 A1 2.17288 0.00000 0.00000 0.00001 0.00001 2.17289 A2 1.99918 0.00000 0.00000 0.00000 0.00000 1.99918 A3 2.00693 0.00000 0.00000 -0.00001 -0.00001 2.00692 A4 1.89821 0.00000 0.00000 0.00000 0.00000 1.89821 A5 1.90137 0.00000 0.00000 0.00001 0.00001 1.90138 A6 1.90672 -0.00001 0.00000 -0.00003 -0.00003 1.90669 A7 1.95211 0.00000 0.00000 0.00000 0.00000 1.95211 A8 1.91377 0.00000 0.00000 -0.00001 -0.00001 1.91377 A9 1.89125 0.00001 0.00000 0.00003 0.00003 1.89127 A10 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89786 A11 1.87373 0.00000 0.00000 0.00000 0.00000 1.87374 A12 1.98742 0.00000 0.00000 0.00001 0.00001 1.98743 A13 1.86468 0.00000 0.00000 0.00001 0.00001 1.86468 A14 1.89837 0.00000 0.00000 -0.00001 -0.00001 1.89836 A15 1.93754 0.00000 0.00000 0.00001 0.00001 1.93756 A16 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A17 1.93725 0.00000 0.00000 0.00001 0.00001 1.93726 A18 1.91487 0.00000 0.00000 -0.00002 -0.00002 1.91485 A19 1.85445 0.00000 0.00000 0.00001 0.00001 1.85445 A20 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A21 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A22 1.89588 0.00000 0.00000 0.00001 0.00001 1.89589 A23 1.96383 0.00000 0.00000 -0.00001 -0.00001 1.96382 A24 1.92967 0.00000 0.00000 0.00001 0.00001 1.92968 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89132 0.00000 0.00000 -0.00001 -0.00001 1.89131 A27 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A28 1.88909 0.00000 0.00000 0.00003 0.00003 1.88912 A29 1.95940 0.00000 0.00000 0.00002 0.00002 1.95941 A30 1.95521 -0.00001 0.00000 -0.00004 -0.00004 1.95518 A31 1.87971 0.00000 0.00000 0.00000 0.00000 1.87971 A32 1.86051 0.00001 0.00000 -0.00002 -0.00002 1.86049 A33 1.91547 0.00000 0.00000 0.00001 0.00001 1.91548 A34 1.89404 0.00000 0.00000 0.00000 0.00000 1.89405 A35 1.90262 0.00000 0.00000 -0.00002 -0.00002 1.90260 A36 1.90880 0.00000 0.00000 0.00002 0.00002 1.90881 A37 1.95283 0.00000 0.00000 -0.00001 -0.00001 1.95282 A38 1.91115 0.00000 0.00000 0.00000 0.00000 1.91116 A39 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A40 1.98864 0.00000 0.00000 -0.00001 -0.00001 1.98863 A41 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A42 1.93668 0.00000 0.00000 0.00001 0.00001 1.93668 A43 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A44 1.87303 0.00000 0.00000 0.00000 0.00000 1.87303 A45 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A46 1.89361 0.00000 0.00000 0.00000 0.00000 1.89362 A47 1.96980 0.00000 0.00000 0.00000 0.00000 1.96980 A48 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A49 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A50 1.88924 0.00000 0.00000 0.00000 0.00000 1.88924 A51 1.89842 0.00000 0.00000 -0.00001 -0.00001 1.89841 A52 1.88621 0.00000 0.00000 0.00001 0.00001 1.88621 A53 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A54 1.94128 0.00000 0.00000 0.00000 0.00000 1.94127 A55 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87875 A56 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A57 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A58 1.97380 -0.00004 0.00000 -0.00012 -0.00012 1.97367 A59 1.66655 0.00000 0.00000 0.00003 0.00003 1.66658 A60 1.74036 0.00000 0.00000 -0.00010 -0.00010 1.74026 A61 1.79889 0.00000 0.00000 0.00005 0.00005 1.79895 A62 2.03111 -0.00001 0.00000 -0.00003 -0.00003 2.03109 A63 2.08243 0.00000 0.00000 0.00000 0.00000 2.08244 A64 2.03171 0.00001 0.00000 0.00003 0.00003 2.03174 A65 1.96129 0.00000 0.00000 -0.00001 -0.00001 1.96128 A66 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A67 1.88094 0.00000 0.00000 0.00000 0.00000 1.88094 A68 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A69 1.88203 0.00000 0.00000 -0.00002 -0.00002 1.88201 A70 1.92562 0.00000 0.00000 0.00001 0.00001 1.92562 A71 1.88787 0.00000 0.00000 0.00001 0.00001 1.88788 A72 3.26267 0.00005 0.00000 0.00028 0.00028 3.26295 A73 3.58976 0.00000 0.00000 0.00058 0.00058 3.59033 D1 0.67945 0.00000 0.00000 -0.00007 -0.00007 0.67938 D2 -1.45238 0.00000 0.00000 -0.00007 -0.00007 -1.45245 D3 2.76782 0.00000 0.00000 -0.00009 -0.00009 2.76772 D4 -2.96270 0.00001 0.00000 -0.00007 -0.00007 -2.96277 D5 1.18866 0.00001 0.00000 -0.00008 -0.00008 1.18858 D6 -0.87433 0.00000 0.00000 -0.00010 -0.00010 -0.87443 D7 -0.68291 0.00000 0.00000 0.00005 0.00005 -0.68286 D8 1.44800 0.00000 0.00000 0.00003 0.00003 1.44804 D9 -2.76685 0.00000 0.00000 0.00003 0.00003 -2.76682 D10 2.96120 0.00000 0.00000 0.00005 0.00005 2.96125 D11 -1.19107 0.00000 0.00000 0.00003 0.00003 -1.19104 D12 0.87726 0.00000 0.00000 0.00003 0.00003 0.87729 D13 1.78320 -0.00004 0.00000 -0.00017 -0.00017 1.78303 D14 -1.80995 -0.00004 0.00000 -0.00017 -0.00017 -1.81012 D15 1.30951 0.00000 0.00000 -0.00001 -0.00001 1.30950 D16 -2.96224 0.00000 0.00000 -0.00001 -0.00001 -2.96224 D17 -0.81010 0.00000 0.00000 0.00001 0.00001 -0.81008 D18 -2.87293 0.00000 0.00000 0.00000 0.00000 -2.87293 D19 -0.86150 0.00000 0.00000 0.00001 0.00001 -0.86149 D20 1.29064 0.00000 0.00000 0.00003 0.00003 1.29067 D21 -0.77446 0.00001 0.00000 0.00003 0.00003 -0.77443 D22 1.23698 0.00001 0.00000 0.00003 0.00003 1.23701 D23 -2.89407 0.00001 0.00000 0.00005 0.00005 -2.89402 D24 -3.01918 0.00000 0.00000 0.00015 0.00015 -3.01903 D25 1.18043 0.00000 0.00000 0.00015 0.00015 1.18057 D26 -0.94598 0.00000 0.00000 0.00015 0.00015 -0.94583 D27 1.16511 0.00000 0.00000 0.00014 0.00014 1.16525 D28 -0.91847 0.00000 0.00000 0.00014 0.00014 -0.91833 D29 -3.04488 0.00000 0.00000 0.00014 0.00014 -3.04474 D30 -0.94648 0.00000 0.00000 0.00013 0.00013 -0.94634 D31 -3.03006 0.00000 0.00000 0.00013 0.00013 -3.02992 D32 1.12672 0.00000 0.00000 0.00013 0.00013 1.12685 D33 3.12099 0.00000 0.00000 -0.00020 -0.00020 3.12079 D34 1.04863 0.00000 0.00000 -0.00022 -0.00022 1.04841 D35 -1.11593 0.00001 0.00000 -0.00022 -0.00022 -1.11615 D36 -1.08346 0.00000 0.00000 -0.00022 -0.00022 -1.08368 D37 3.12736 0.00000 0.00000 -0.00024 -0.00024 3.12712 D38 0.96281 0.00000 0.00000 -0.00024 -0.00024 0.96256 D39 1.05168 0.00000 0.00000 -0.00021 -0.00021 1.05147 D40 -1.02068 0.00000 0.00000 -0.00023 -0.00023 -1.02091 D41 3.09795 0.00000 0.00000 -0.00023 -0.00023 3.09772 D42 3.12025 0.00000 0.00000 0.00003 0.00003 3.12028 D43 -1.12259 0.00000 0.00000 0.00004 0.00004 -1.12255 D44 1.02541 0.00000 0.00000 0.00004 0.00004 1.02545 D45 1.00092 0.00000 0.00000 0.00005 0.00005 1.00097 D46 3.04126 0.00000 0.00000 0.00006 0.00006 3.04132 D47 -1.09392 0.00000 0.00000 0.00006 0.00006 -1.09386 D48 -1.04592 0.00000 0.00000 0.00004 0.00004 -1.04588 D49 0.99442 0.00000 0.00000 0.00006 0.00006 0.99448 D50 -3.14076 0.00000 0.00000 0.00005 0.00005 -3.14071 D51 -1.03207 0.00000 0.00000 -0.00005 -0.00005 -1.03212 D52 1.08610 0.00000 0.00000 -0.00005 -0.00005 1.08605 D53 3.13479 0.00000 0.00000 -0.00005 -0.00005 3.13475 D54 -3.12604 0.00000 0.00000 -0.00003 -0.00003 -3.12607 D55 -1.00786 0.00000 0.00000 -0.00004 -0.00004 -1.00789 D56 1.04083 0.00000 0.00000 -0.00003 -0.00003 1.04080 D57 1.11566 0.00000 0.00000 -0.00005 -0.00005 1.11562 D58 -3.04934 0.00000 0.00000 -0.00005 -0.00005 -3.04939 D59 -1.00065 0.00000 0.00000 -0.00005 -0.00005 -1.00070 D60 0.81953 0.00000 0.00000 0.00001 0.00001 0.81954 D61 -1.30248 0.00000 0.00000 0.00002 0.00002 -1.30247 D62 2.97086 0.00000 0.00000 0.00001 0.00001 2.97087 D63 -1.28047 0.00000 0.00000 0.00004 0.00004 -1.28043 D64 2.88070 0.00000 0.00000 0.00005 0.00005 2.88075 D65 0.87085 0.00000 0.00000 0.00004 0.00004 0.87089 D66 2.90199 0.00000 0.00000 0.00003 0.00003 2.90203 D67 0.77998 0.00000 0.00000 0.00004 0.00004 0.78002 D68 -1.22987 0.00000 0.00000 0.00004 0.00004 -1.22983 D69 3.00220 0.00000 0.00000 0.00036 0.00036 3.00257 D70 -1.19678 0.00000 0.00000 0.00037 0.00037 -1.19641 D71 0.93339 0.00000 0.00000 0.00036 0.00036 0.93375 D72 -1.18599 0.00000 0.00000 0.00035 0.00035 -1.18564 D73 0.89821 0.00000 0.00000 0.00036 0.00036 0.89856 D74 3.02838 0.00000 0.00000 0.00035 0.00035 3.02872 D75 0.92467 0.00000 0.00000 0.00035 0.00035 0.92502 D76 3.00886 0.00000 0.00000 0.00036 0.00036 3.00922 D77 -1.14415 0.00000 0.00000 0.00035 0.00035 -1.14380 D78 3.10048 0.00000 0.00000 0.00036 0.00036 3.10084 D79 -1.11838 0.00000 0.00000 0.00036 0.00036 -1.11803 D80 1.02926 0.00000 0.00000 0.00036 0.00036 1.02961 D81 1.02713 0.00000 0.00000 0.00034 0.00034 1.02748 D82 3.09145 0.00000 0.00000 0.00034 0.00034 3.09179 D83 -1.04409 0.00000 0.00000 0.00034 0.00034 -1.04376 D84 -1.10905 0.00000 0.00000 0.00035 0.00035 -1.10871 D85 0.95527 0.00000 0.00000 0.00034 0.00034 0.95561 D86 3.10291 0.00000 0.00000 0.00034 0.00034 3.10325 D87 -1.91797 -0.00001 0.00000 -0.00022 -0.00022 -1.91819 D88 0.12606 -0.00002 0.00000 -0.00030 -0.00030 0.12576 D89 2.19674 -0.00001 0.00000 -0.00032 -0.00032 2.19642 D90 -1.56057 0.00000 0.00000 -0.00005 -0.00005 -1.56062 D91 0.20461 0.00000 0.00000 -0.00008 -0.00008 0.20453 D92 2.80366 0.00000 0.00000 -0.00007 -0.00007 2.80359 D93 0.93688 0.00000 0.00000 -0.00009 -0.00009 0.93679 D94 2.99130 0.00000 0.00000 -0.00011 -0.00011 2.99119 D95 -1.21875 0.00000 0.00000 -0.00010 -0.00010 -1.21886 D96 -0.87928 0.00000 0.00000 -0.00016 -0.00016 -0.87944 D97 1.17514 0.00000 0.00000 -0.00018 -0.00018 1.17495 D98 -3.03492 0.00000 0.00000 -0.00017 -0.00017 -3.03509 D99 2.82151 0.00000 0.00000 -0.00017 -0.00017 2.82134 D100 -1.40726 0.00000 0.00000 -0.00019 -0.00019 -1.40744 D101 0.66587 0.00000 0.00000 -0.00018 -0.00018 0.66570 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.215504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278108 -0.126966 -0.257501 2 6 0 2.403027 -1.141136 -0.187089 3 6 0 3.481466 -0.618332 0.780536 4 1 0 3.120328 -0.737515 1.807475 5 1 0 4.355677 -1.265912 0.675175 6 6 0 3.854551 0.846247 0.557572 7 1 0 4.605273 1.144821 1.293712 8 1 0 4.315224 0.988266 -0.424386 9 6 0 2.965940 -1.365444 -1.608821 10 1 0 3.687092 -2.184852 -1.573203 11 1 0 3.477144 -0.486878 -1.998188 12 1 0 2.166243 -1.640902 -2.298719 13 6 0 1.849224 -2.475774 0.329718 14 1 0 2.666624 -3.198415 0.353631 15 1 0 1.069959 -2.878135 -0.317830 16 1 0 1.474013 -2.395056 1.352579 17 6 0 1.476191 1.375300 -0.264871 18 6 0 2.613637 1.723446 0.712730 19 1 0 2.235443 1.626694 1.736005 20 1 0 2.859183 2.778197 0.563877 21 6 0 1.794567 1.834259 -1.706563 22 1 0 1.794840 2.926091 -1.730474 23 1 0 2.768654 1.493196 -2.053703 24 1 0 1.030117 1.477436 -2.399272 25 6 0 0.181801 2.061328 0.190295 26 1 0 0.360574 3.137914 0.217388 27 1 0 -0.638602 1.879821 -0.505201 28 1 0 -0.105333 1.738133 1.190530 29 8 0 0.214620 -0.543060 -0.875569 30 1 0 -0.613654 -0.842698 -0.175462 31 6 0 -1.396732 -1.094828 0.994478 32 1 0 -1.393150 -2.180553 0.890417 33 8 0 -0.586858 -0.587030 1.920368 34 1 0 0.039028 -1.243072 2.262994 35 6 0 -2.651787 -0.341685 0.728088 36 1 0 -3.078421 -0.630787 -0.232328 37 1 0 -3.375013 -0.607571 1.511183 38 1 0 -2.493819 0.735979 0.763195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516226 0.000000 3 C 2.484703 1.540342 0.000000 4 H 2.833844 2.157711 1.095093 0.000000 5 H 3.411527 2.138203 1.093026 1.757098 0.000000 6 C 2.872202 2.571213 1.527710 2.147009 2.173977 7 H 3.885065 3.502608 2.152905 2.451980 2.501303 8 H 3.239701 2.871787 2.174430 3.063870 2.508384 9 C 2.491721 1.545480 2.555968 3.476954 2.675428 10 H 3.430623 2.158583 2.834847 3.720886 2.519258 11 H 2.827595 2.204964 2.781836 3.830563 2.919861 12 H 2.692092 2.182846 3.501039 4.311289 3.711911 13 C 2.487549 1.534616 2.513473 2.611707 2.804534 14 H 3.425676 2.143422 2.739169 2.894052 2.586669 15 H 2.759692 2.193474 3.482598 3.647353 3.792263 16 H 2.788363 2.192249 2.741140 2.380068 3.168253 17 C 1.515286 2.682820 3.014726 3.385527 4.018846 18 C 2.479720 3.009960 2.498329 2.740718 3.460112 19 H 2.822389 3.374501 2.739641 2.525394 3.740042 20 H 3.407995 4.016615 3.459853 3.738310 4.313548 21 C 2.492572 3.395880 3.878981 4.551937 4.673652 22 H 3.428967 4.392523 4.659701 5.262700 5.469727 23 H 2.841302 3.249252 3.605491 4.473080 4.192624 24 H 2.687524 3.692635 4.529077 5.193429 5.295048 25 C 2.488180 3.915615 4.291475 4.368494 5.359746 26 H 3.424446 4.758727 4.915942 5.016331 5.963565 27 H 2.786095 4.298706 4.986867 5.131127 6.019281 28 H 2.736658 4.059543 4.311166 4.112705 5.402822 29 O 1.298518 2.370827 3.663418 3.959756 4.480588 30 H 2.024294 3.031429 4.211209 4.229151 5.059342 31 C 3.107889 3.979499 4.906082 4.603527 5.763803 32 H 3.559572 4.080731 5.120009 4.826472 5.825110 33 O 2.903940 3.699705 4.225098 3.711955 5.141987 34 H 3.022235 3.406139 3.799784 3.155549 4.599472 35 C 4.057285 5.198828 6.139713 5.885496 7.068348 36 H 4.385637 5.505340 6.637633 6.526613 7.516166 37 H 5.001075 6.046036 6.895307 6.503393 7.803581 38 H 4.001740 5.329700 6.126867 5.897487 7.136589 6 7 8 9 10 6 C 0.000000 7 H 1.092992 0.000000 8 H 1.093906 1.749428 0.000000 9 C 3.220942 4.172953 2.960304 0.000000 10 H 3.708882 4.488761 3.432638 1.092134 0.000000 11 H 2.907158 3.843400 2.314147 1.088492 1.762897 12 H 4.146648 5.158941 3.878629 1.091491 1.770660 13 C 3.887040 4.651215 4.318495 2.497563 2.661485 14 H 4.220433 4.848279 4.566342 2.701960 2.404445 15 H 4.731945 5.592825 5.048975 2.747660 2.984290 16 H 4.099395 4.726414 4.762032 3.472151 3.674521 17 C 2.571557 3.503350 2.869730 3.396650 4.390273 18 C 1.527553 2.153825 2.174608 3.880072 4.653234 19 H 2.149258 2.458438 3.066002 4.546908 5.252240 20 H 2.173298 2.499881 2.510094 4.679933 5.466662 21 C 3.216521 4.168578 2.951846 3.408778 4.444399 22 H 3.715280 4.496349 3.437057 4.450117 5.452255 23 H 2.901116 3.834022 2.302500 2.899770 3.821314 24 H 4.137481 5.150777 3.864115 3.529050 4.599376 25 C 3.885924 4.650229 4.314450 4.767706 5.781612 26 H 4.192295 4.811275 4.546660 5.513910 6.527157 27 H 4.731403 5.592364 5.034063 4.974178 6.031071 28 H 4.108135 4.748945 4.765666 5.186644 6.116414 29 O 4.151284 5.180015 4.400394 2.963737 3.903874 30 H 4.832673 5.774592 5.263860 3.891179 4.717147 31 C 5.615570 6.413239 6.243308 5.087564 5.798828 32 H 6.067179 6.870360 6.660003 5.090408 5.646087 33 O 4.861852 5.509105 5.657723 5.067887 5.746714 34 H 4.672465 5.243295 5.521479 4.855177 5.376963 35 C 6.616093 7.429304 7.185833 6.169934 6.991036 36 H 7.132438 8.032481 7.571275 6.242496 7.070024 37 H 7.435694 8.173319 8.089058 7.107494 7.866039 38 H 6.352656 7.130618 6.916434 6.312797 7.224519 11 12 13 14 15 11 H 0.000000 12 H 1.772160 0.000000 13 C 3.467706 2.776003 0.000000 14 H 3.679732 3.116278 1.091294 0.000000 15 H 3.786325 2.580021 1.090168 1.761470 0.000000 16 H 4.345264 3.792085 1.092494 1.750886 1.785186 17 C 3.236651 3.702726 3.914519 4.766397 4.273118 18 C 3.602812 4.537381 4.285380 4.935228 4.961809 19 H 4.466901 5.192395 4.353970 5.037713 5.086264 20 H 4.196042 5.310654 5.355283 5.983408 5.997735 21 C 2.881629 3.544789 4.767160 5.507512 4.965913 22 H 3.814469 4.617170 5.781652 6.527868 6.017479 23 H 2.103742 3.200859 4.720040 5.274171 5.000736 24 H 3.163438 3.320380 4.873007 5.667469 4.827524 25 C 4.705539 4.882592 4.835808 5.819443 5.044335 26 H 5.268862 5.694586 5.808804 6.744294 6.081327 27 H 4.976910 4.845549 5.085035 6.119688 5.058897 28 H 5.287035 5.362163 4.724226 5.723080 4.996638 29 O 3.450724 2.653195 2.803575 3.817612 2.548579 30 H 4.492613 3.587921 2.997985 4.073029 2.645341 31 C 5.751550 4.882431 3.589589 4.620241 3.314650 32 H 5.910359 4.809479 3.303714 4.219709 2.830793 33 O 5.646346 5.146932 3.468720 4.456359 3.606069 34 H 5.527219 5.049014 2.921288 3.791212 3.224423 35 C 6.709505 5.836346 4.997213 6.048687 4.623734 36 H 6.790759 5.726850 5.291650 6.319937 4.718787 37 H 7.699500 6.803575 5.672627 6.674861 5.315875 38 H 6.691264 6.061440 5.418975 6.502105 5.189504 16 17 18 19 20 16 H 0.000000 17 C 4.102649 0.000000 18 C 4.320903 1.539706 0.000000 19 H 4.111115 2.154801 1.095209 0.000000 20 H 5.413251 2.137197 1.093137 1.757525 0.000000 21 C 5.229551 1.546119 2.556587 3.476885 2.679426 22 H 6.158145 2.157425 2.843594 3.728141 2.533524 23 H 5.328917 2.210042 2.780324 3.829364 2.917387 24 H 5.410140 2.182907 3.500373 4.309942 3.717218 25 C 4.783312 1.534033 2.510166 2.606833 2.796755 26 H 5.756923 2.141024 2.705989 2.846950 2.548038 27 H 5.117524 2.187384 3.476329 3.653383 3.766232 28 H 4.427623 2.179692 2.760671 2.406075 3.203558 29 O 3.159209 2.375840 3.662653 3.951187 4.482908 30 H 3.017130 3.048763 4.217747 4.227169 5.071301 31 C 3.171751 3.992640 4.909695 4.598830 5.770489 32 H 2.912083 4.712949 5.597064 5.326991 6.540502 33 O 2.799737 3.589175 4.127936 3.591650 5.004000 34 H 2.053072 3.912979 4.222814 3.652056 5.197199 35 C 4.650650 4.579760 5.655943 5.364274 6.334936 36 H 5.133150 4.976940 6.231780 6.099813 6.892769 37 H 5.170426 5.533563 6.475731 6.043153 7.157235 38 H 5.088658 4.150497 5.202283 4.909751 5.732802 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088888 1.762378 0.000000 24 H 1.091582 1.769377 1.772619 0.000000 25 C 2.500129 2.653123 3.471327 2.786831 0.000000 26 H 2.730831 2.428200 3.696188 3.170549 1.091665 27 H 2.713974 2.918495 3.762543 2.556177 1.090742 28 H 3.465834 3.681598 4.341065 3.774107 1.089666 29 O 2.972949 3.906785 3.472381 2.658780 2.814246 30 H 3.912786 4.735259 4.519314 3.609756 3.033133 31 C 5.104856 5.811995 5.774056 4.901395 3.619364 32 H 5.746699 6.565833 6.283700 5.484082 4.578667 33 O 4.968748 5.598496 5.601790 5.053308 3.255425 34 H 5.320645 6.034284 5.794126 5.488182 3.903271 35 C 5.516549 6.041141 6.362887 5.161976 3.754053 36 H 5.656486 6.216470 6.482052 5.101013 4.249134 37 H 6.560562 7.051417 7.407177 6.248526 4.638824 38 H 5.069140 5.422875 6.016803 4.792607 3.040346 26 27 28 29 30 26 H 0.000000 27 H 1.761614 0.000000 28 H 1.767332 1.783242 0.000000 29 O 3.842581 2.595287 3.094346 0.000000 30 H 4.116883 2.742528 2.963952 1.125154 0.000000 31 C 4.648451 3.416480 3.119585 2.529423 1.430224 32 H 5.640444 4.359326 4.135776 2.895689 1.879778 33 O 4.203925 3.459974 2.484133 2.908877 2.111537 34 H 4.845714 4.227830 3.171530 3.220470 2.555848 35 C 4.630631 3.241760 3.320229 3.290677 2.285039 36 H 5.121723 3.511457 4.059010 3.356423 2.474514 37 H 5.445840 4.211991 4.036824 4.311173 3.244250 38 H 3.770247 2.521713 2.625223 3.414254 2.628368 31 32 33 34 35 31 C 0.000000 32 H 1.090707 0.000000 33 O 1.330799 2.061606 0.000000 34 H 1.921592 2.194077 0.969286 0.000000 35 C 1.487733 2.234268 2.397011 3.226286 0.000000 36 H 2.132713 2.549994 3.293009 4.039804 1.089952 37 H 2.101903 2.605264 2.818096 3.553133 1.098630 38 H 2.146845 3.119906 2.593435 3.547021 1.089746 36 37 38 36 H 0.000000 37 H 1.768710 0.000000 38 H 1.789099 1.772319 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8859967 0.5453828 0.4519601 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5794390885 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187755 A.U. after 8 cycles Convg = 0.3570D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001731 0.000004209 -0.000003917 2 6 0.000000420 0.000001920 -0.000000746 3 6 -0.000000494 -0.000001745 0.000002574 4 1 -0.000000669 -0.000004388 0.000001256 5 1 -0.000000511 -0.000000271 0.000000800 6 6 -0.000001262 -0.000000431 0.000006392 7 1 -0.000002409 -0.000001921 0.000008112 8 1 0.000000935 0.000002124 0.000007327 9 6 0.000002917 0.000004956 -0.000000930 10 1 0.000003757 0.000005441 -0.000001566 11 1 0.000002742 0.000006212 0.000001956 12 1 0.000004262 0.000005700 -0.000002599 13 6 0.000002006 -0.000001509 -0.000006803 14 1 0.000000642 -0.000000216 -0.000005962 15 1 0.000001830 0.000001104 -0.000007247 16 1 -0.000000220 -0.000005788 -0.000005539 17 6 0.000001281 0.000000733 0.000003481 18 6 -0.000000621 -0.000001418 0.000005160 19 1 -0.000003009 -0.000004543 0.000005530 20 1 -0.000002001 -0.000000623 0.000010166 21 6 0.000002104 0.000004073 0.000005302 22 1 -0.000000620 0.000004801 0.000007953 23 1 0.000003330 0.000007623 0.000007109 24 1 0.000004590 0.000004054 0.000003194 25 6 -0.000000816 -0.000000018 0.000002834 26 1 -0.000001372 -0.000000848 0.000007575 27 1 0.000000395 0.000001218 0.000001915 28 1 -0.000003292 -0.000004288 0.000003256 29 8 -0.000001948 0.000002379 0.000000281 30 1 0.000003140 -0.000001466 -0.000001956 31 6 -0.000000804 -0.000002262 -0.000001962 32 1 0.000000638 -0.000003010 -0.000012820 33 8 -0.000006066 -0.000002724 -0.000008143 34 1 -0.000006386 -0.000006291 -0.000004657 35 6 -0.000002591 -0.000004914 -0.000006456 36 1 0.000000904 -0.000000756 -0.000007835 37 1 -0.000001054 -0.000003712 -0.000007970 38 1 -0.000001478 -0.000003405 -0.000005062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012820 RMS 0.000004136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022369 RMS 0.000002751 Search for a saddle point. Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.03719 -0.00235 0.00176 0.00200 0.00344 Eigenvalues --- 0.00414 0.00486 0.00574 0.00894 0.00962 Eigenvalues --- 0.01108 0.01305 0.01637 0.02319 0.02458 Eigenvalues --- 0.03466 0.03646 0.03830 0.03835 0.03935 Eigenvalues --- 0.04026 0.04243 0.04299 0.04359 0.04394 Eigenvalues --- 0.04440 0.04487 0.04574 0.04586 0.04661 Eigenvalues --- 0.04673 0.04746 0.04757 0.04803 0.05613 Eigenvalues --- 0.05811 0.06089 0.06459 0.06770 0.07081 Eigenvalues --- 0.07390 0.07889 0.08211 0.08654 0.10196 Eigenvalues --- 0.10426 0.10671 0.11715 0.11833 0.11899 Eigenvalues --- 0.12171 0.12311 0.12560 0.12701 0.13856 Eigenvalues --- 0.14215 0.14434 0.14532 0.14658 0.14919 Eigenvalues --- 0.15219 0.15419 0.15462 0.15768 0.17279 Eigenvalues --- 0.17473 0.18159 0.18280 0.18817 0.20996 Eigenvalues --- 0.22517 0.23706 0.24952 0.25931 0.26219 Eigenvalues --- 0.26283 0.26474 0.26942 0.27666 0.29389 Eigenvalues --- 0.30283 0.31553 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33636 0.33660 0.33767 Eigenvalues --- 0.33833 0.33904 0.33919 0.34001 0.34014 Eigenvalues --- 0.34100 0.34218 0.34506 0.34670 0.34778 Eigenvalues --- 0.34966 0.38118 0.38304 0.38593 0.39038 Eigenvalues --- 0.44204 0.51928 0.543481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58373 -0.54179 0.16721 0.15430 -0.13409 D6 D96 D12 D100 D5 1 -0.13021 0.12899 0.12744 -0.11902 -0.11764 RFO step: Lambda0=7.299945023D-11 Lambda=-2.35427779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02644277 RMS(Int)= 0.00056896 Iteration 2 RMS(Cart)= 0.00065421 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86525 0.00001 0.00000 -0.00083 -0.00082 2.86443 R2 2.86348 0.00000 0.00000 0.00121 0.00121 2.86469 R3 2.45384 0.00000 0.00000 -0.00177 -0.00177 2.45207 R4 2.91083 0.00000 0.00000 -0.00048 -0.00048 2.91035 R5 2.92053 0.00000 0.00000 -0.00052 -0.00052 2.92001 R6 2.90000 0.00000 0.00000 -0.00074 -0.00074 2.89926 R7 2.06943 0.00000 0.00000 0.00004 0.00004 2.06946 R8 2.06552 0.00000 0.00000 -0.00009 -0.00009 2.06543 R9 2.88695 0.00000 0.00000 -0.00004 -0.00004 2.88692 R10 2.06546 0.00000 0.00000 0.00002 0.00002 2.06547 R11 2.06718 0.00000 0.00000 -0.00003 -0.00003 2.06715 R12 2.88666 0.00000 0.00000 0.00009 0.00009 2.88675 R13 2.06383 0.00000 0.00000 0.00007 0.00007 2.06391 R14 2.05695 0.00000 0.00000 -0.00017 -0.00017 2.05678 R15 2.06262 0.00000 0.00000 -0.00007 -0.00007 2.06255 R16 2.06225 0.00000 0.00000 0.00009 0.00009 2.06234 R17 2.06012 0.00000 0.00000 -0.00003 -0.00003 2.06009 R18 2.06451 0.00000 0.00000 -0.00038 -0.00038 2.06414 R19 2.90962 0.00000 0.00000 -0.00009 -0.00009 2.90953 R20 2.92174 0.00000 0.00000 0.00056 0.00056 2.92231 R21 2.89890 0.00000 0.00000 0.00037 0.00037 2.89927 R22 2.06964 0.00000 0.00000 0.00007 0.00007 2.06972 R23 2.06573 0.00000 0.00000 0.00014 0.00014 2.06587 R24 2.06376 0.00000 0.00000 0.00006 0.00006 2.06382 R25 2.05770 0.00000 0.00000 0.00056 0.00056 2.05826 R26 2.06279 0.00000 0.00000 -0.00027 -0.00027 2.06253 R27 2.06295 0.00000 0.00000 -0.00002 -0.00002 2.06292 R28 2.06120 0.00000 0.00000 0.00060 0.00060 2.06180 R29 2.05917 0.00000 0.00000 -0.00076 -0.00076 2.05841 R30 2.12623 0.00000 0.00000 0.00582 0.00582 2.13205 R31 2.70273 0.00000 0.00000 -0.00851 -0.00851 2.69422 R32 2.06114 0.00000 0.00000 -0.00002 -0.00002 2.06111 R33 2.51485 -0.00001 0.00000 0.00220 0.00220 2.51705 R34 2.81141 0.00000 0.00000 0.00097 0.00097 2.81238 R35 1.83169 0.00000 0.00000 -0.00003 -0.00003 1.83166 R36 2.05971 0.00000 0.00000 -0.00034 -0.00034 2.05937 R37 2.07611 0.00000 0.00000 0.00005 0.00005 2.07616 R38 2.05932 0.00000 0.00000 0.00045 0.00045 2.05977 A1 2.17289 0.00000 0.00000 -0.00225 -0.00228 2.17061 A2 1.99918 0.00000 0.00000 -0.00074 -0.00076 1.99842 A3 2.00692 0.00000 0.00000 -0.00228 -0.00230 2.00462 A4 1.89821 0.00000 0.00000 -0.00157 -0.00158 1.89662 A5 1.90138 0.00000 0.00000 0.00061 0.00062 1.90199 A6 1.90669 0.00000 0.00000 -0.00081 -0.00081 1.90588 A7 1.95211 0.00000 0.00000 0.00118 0.00118 1.95329 A8 1.91377 0.00000 0.00000 0.00047 0.00047 1.91424 A9 1.89127 0.00000 0.00000 0.00010 0.00009 1.89137 A10 1.89786 0.00000 0.00000 -0.00006 -0.00006 1.89780 A11 1.87374 0.00000 0.00000 0.00029 0.00030 1.87403 A12 1.98743 0.00000 0.00000 -0.00027 -0.00029 1.98713 A13 1.86468 0.00000 0.00000 -0.00011 -0.00011 1.86457 A14 1.89836 0.00000 0.00000 0.00026 0.00027 1.89863 A15 1.93756 0.00000 0.00000 -0.00009 -0.00009 1.93747 A16 1.90850 0.00000 0.00000 -0.00030 -0.00029 1.90821 A17 1.93726 0.00000 0.00000 -0.00029 -0.00028 1.93698 A18 1.91485 0.00000 0.00000 0.00178 0.00177 1.91662 A19 1.85445 0.00000 0.00000 -0.00014 -0.00014 1.85431 A20 1.90995 0.00000 0.00000 -0.00140 -0.00139 1.90856 A21 1.93770 0.00000 0.00000 0.00023 0.00023 1.93793 A22 1.89589 0.00000 0.00000 -0.00042 -0.00042 1.89548 A23 1.96382 0.00000 0.00000 0.00053 0.00053 1.96435 A24 1.92968 0.00000 0.00000 -0.00050 -0.00050 1.92918 A25 1.88298 0.00000 0.00000 0.00058 0.00058 1.88356 A26 1.89131 0.00000 0.00000 0.00003 0.00003 1.89134 A27 1.89831 0.00000 0.00000 -0.00021 -0.00021 1.89810 A28 1.88912 0.00000 0.00000 -0.00049 -0.00049 1.88863 A29 1.95941 0.00000 0.00000 0.00067 0.00067 1.96008 A30 1.95518 0.00000 0.00000 -0.00046 -0.00046 1.95472 A31 1.87971 0.00000 0.00000 0.00113 0.00113 1.88083 A32 1.86049 0.00000 0.00000 -0.00079 -0.00080 1.85969 A33 1.91548 0.00000 0.00000 -0.00007 -0.00007 1.91541 A34 1.89405 0.00000 0.00000 0.00102 0.00102 1.89506 A35 1.90260 0.00000 0.00000 0.00026 0.00026 1.90286 A36 1.90881 0.00000 0.00000 -0.00032 -0.00032 1.90849 A37 1.95282 0.00000 0.00000 -0.00009 -0.00009 1.95274 A38 1.91116 0.00000 0.00000 -0.00103 -0.00103 1.91013 A39 1.89407 0.00000 0.00000 0.00016 0.00015 1.89422 A40 1.98863 0.00000 0.00000 0.00186 0.00184 1.99047 A41 1.90148 0.00000 0.00000 0.00076 0.00076 1.90224 A42 1.93668 0.00000 0.00000 -0.00140 -0.00140 1.93529 A43 1.89457 0.00000 0.00000 0.00044 0.00044 1.89501 A44 1.87303 0.00000 0.00000 -0.00162 -0.00161 1.87142 A45 1.86506 0.00000 0.00000 -0.00013 -0.00014 1.86492 A46 1.89362 0.00000 0.00000 -0.00085 -0.00085 1.89277 A47 1.96980 0.00000 0.00000 -0.00025 -0.00025 1.96955 A48 1.92889 0.00000 0.00000 0.00118 0.00117 1.93006 A49 1.88172 0.00000 0.00000 -0.00103 -0.00103 1.88069 A50 1.88924 0.00000 0.00000 -0.00074 -0.00074 1.88850 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1.88344 A70 1.92562 0.00000 0.00000 -0.00012 -0.00012 1.92551 A71 1.88788 0.00000 0.00000 -0.00108 -0.00108 1.88680 A72 3.26295 -0.00002 0.00000 0.02712 0.02712 3.29006 A73 3.59033 -0.00001 0.00000 0.01185 0.01185 3.60218 D1 0.67938 0.00000 0.00000 0.01075 0.01074 0.69012 D2 -1.45245 0.00000 0.00000 0.00990 0.00990 -1.44256 D3 2.76772 0.00000 0.00000 0.00990 0.00989 2.77762 D4 -2.96277 0.00000 0.00000 -0.00165 -0.00165 -2.96442 D5 1.18858 0.00000 0.00000 -0.00250 -0.00250 1.18608 D6 -0.87443 0.00000 0.00000 -0.00250 -0.00250 -0.87693 D7 -0.68286 0.00000 0.00000 -0.00469 -0.00469 -0.68755 D8 1.44804 0.00000 0.00000 -0.00401 -0.00401 1.44403 D9 -2.76682 0.00000 0.00000 -0.00386 -0.00385 -2.77067 D10 2.96125 0.00000 0.00000 0.00736 0.00736 2.96861 D11 -1.19104 0.00000 0.00000 0.00804 0.00804 -1.18300 D12 0.87729 0.00000 0.00000 0.00820 0.00819 0.88548 D13 1.78303 0.00001 0.00000 0.01064 0.01064 1.79367 D14 -1.81012 0.00001 0.00000 -0.00058 -0.00059 -1.81071 D15 1.30950 0.00000 0.00000 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1.08605 0.00000 0.00000 0.01079 0.01079 1.09685 D53 3.13475 0.00000 0.00000 0.01027 0.01027 -3.13817 D54 -3.12607 0.00000 0.00000 0.00856 0.00856 -3.11751 D55 -1.00789 0.00000 0.00000 0.01093 0.01092 -0.99697 D56 1.04080 0.00000 0.00000 0.01040 0.01040 1.05120 D57 1.11562 0.00000 0.00000 0.00945 0.00945 1.12507 D58 -3.04939 0.00000 0.00000 0.01181 0.01181 -3.03758 D59 -1.00070 0.00000 0.00000 0.01129 0.01129 -0.98941 D60 0.81954 0.00000 0.00000 -0.00522 -0.00522 0.81432 D61 -1.30247 0.00000 0.00000 -0.00775 -0.00775 -1.31021 D62 2.97087 0.00000 0.00000 -0.00697 -0.00697 2.96389 D63 -1.28043 0.00000 0.00000 -0.00617 -0.00617 -1.28660 D64 2.88075 0.00000 0.00000 -0.00869 -0.00869 2.87205 D65 0.87089 0.00000 0.00000 -0.00792 -0.00792 0.86297 D66 2.90203 0.00000 0.00000 -0.00561 -0.00561 2.89642 D67 0.78002 0.00000 0.00000 -0.00814 -0.00814 0.77189 D68 -1.22983 0.00000 0.00000 -0.00736 -0.00736 -1.23719 D69 3.00257 0.00000 0.00000 -0.06033 -0.06033 2.94224 D70 -1.19641 0.00000 0.00000 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-0.00437 0.12139 D89 2.19642 0.00001 0.00000 -0.00497 -0.00496 2.19146 D90 -1.56062 0.00000 0.00000 -0.00120 -0.00120 -1.56183 D91 0.20453 0.00000 0.00000 0.00733 0.00732 0.21185 D92 2.80359 0.00000 0.00000 0.00160 0.00161 2.80520 D93 0.93679 0.00000 0.00000 0.05172 0.05172 0.98852 D94 2.99119 0.00000 0.00000 0.05258 0.05258 3.04377 D95 -1.21886 0.00000 0.00000 0.05257 0.05257 -1.16628 D96 -0.87944 0.00000 0.00000 0.04382 0.04382 -0.83562 D97 1.17495 0.00000 0.00000 0.04468 0.04467 1.21963 D98 -3.03509 0.00000 0.00000 0.04467 0.04467 -2.99043 D99 2.82134 0.00000 0.00000 0.05025 0.05025 2.87159 D100 -1.40744 0.00000 0.00000 0.05110 0.05110 -1.35634 D101 0.66570 0.00000 0.00000 0.05109 0.05109 0.71679 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.108101 0.001800 NO RMS Displacement 0.026346 0.001200 NO Predicted change in Energy=-1.065236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.272532 -0.124421 -0.257165 2 6 0 2.395384 -1.140204 -0.186411 3 6 0 3.468395 -0.621769 0.789164 4 1 0 3.098394 -0.738184 1.813283 5 1 0 4.340363 -1.273510 0.691682 6 6 0 3.850205 0.840714 0.567352 7 1 0 4.594863 1.136994 1.310558 8 1 0 4.321725 0.978507 -0.410030 9 6 0 2.964497 -1.359787 -1.606113 10 1 0 3.696534 -2.169360 -1.566658 11 1 0 3.464082 -0.475303 -1.996913 12 1 0 2.169961 -1.647944 -2.296729 13 6 0 1.836525 -2.475410 0.322256 14 1 0 2.657975 -3.192194 0.371958 15 1 0 1.076549 -2.886069 -0.342745 16 1 0 1.434850 -2.391744 1.334564 17 6 0 1.476935 1.377614 -0.269393 18 6 0 2.613403 1.726020 0.709178 19 1 0 2.230867 1.642713 1.732063 20 1 0 2.866533 2.777562 0.550139 21 6 0 1.799581 1.830751 -1.712298 22 1 0 1.743334 2.920668 -1.752976 23 1 0 2.797830 1.537416 -2.034438 24 1 0 1.068869 1.425200 -2.414319 25 6 0 0.184367 2.070198 0.181665 26 1 0 0.384120 3.140763 0.257104 27 1 0 -0.622473 1.933005 -0.539858 28 1 0 -0.132602 1.713942 1.161007 29 8 0 0.213370 -0.535864 -0.883743 30 1 0 -0.623708 -0.828793 -0.186317 31 6 0 -1.384963 -1.100582 0.988119 32 1 0 -1.381427 -2.185521 0.876275 33 8 0 -0.563258 -0.600444 1.909421 34 1 0 0.071480 -1.256440 2.235397 35 6 0 -2.646504 -0.348021 0.749287 36 1 0 -3.110597 -0.664797 -0.184457 37 1 0 -3.339343 -0.584871 1.568387 38 1 0 -2.483470 0.729690 0.744472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.515790 0.000000 3 C 2.482736 1.540089 0.000000 4 H 2.827938 2.157456 1.095113 0.000000 5 H 3.410617 2.138168 1.092976 1.757000 0.000000 6 C 2.873276 2.570739 1.527690 2.147204 2.173857 7 H 3.884174 3.502035 2.152679 2.451213 2.501660 8 H 3.246136 2.872234 2.174195 3.063770 2.507129 9 C 2.491694 1.545205 2.556548 3.478015 2.679611 10 H 3.431084 2.158063 2.827894 3.718875 2.513397 11 H 2.820060 2.205023 2.789928 3.836721 2.938290 12 H 2.699319 2.182214 3.501671 4.310666 3.712337 13 C 2.486155 1.534224 2.513362 2.614082 2.801829 14 H 3.424395 2.142754 2.727256 2.879852 2.571770 15 H 2.769916 2.193584 3.482700 3.653726 3.784556 16 H 2.775014 2.191425 2.750560 2.393911 3.178955 17 C 1.515929 2.681388 3.013966 3.382790 4.018874 18 C 2.481106 3.010789 2.499905 2.743459 3.461196 19 H 2.828108 3.384115 2.747437 2.535325 3.746561 20 H 3.407944 4.014147 3.460466 3.742962 4.313165 21 C 2.493570 3.392622 3.880349 4.551490 4.676658 22 H 3.425153 4.401134 4.689048 5.285981 5.505637 23 H 2.871748 3.278233 3.617246 4.480363 4.208615 24 H 2.663854 3.647535 4.495566 5.164476 5.256705 25 C 2.488579 3.915451 4.289590 4.363570 5.358433 26 H 3.422744 4.750639 4.894128 4.983494 5.943612 27 H 2.811398 4.321689 5.002836 5.149502 6.035575 28 H 2.713889 4.043810 4.308247 4.108251 5.399311 29 O 1.297578 2.369111 3.660764 3.954522 4.478634 30 H 2.024076 3.035111 4.211856 4.226186 5.060698 31 C 3.092879 3.958803 4.880976 4.573042 5.735603 32 H 3.546310 4.060332 5.096439 4.800163 5.796958 33 O 2.879378 3.665708 4.184454 3.665503 5.097196 34 H 2.989458 3.358451 3.746122 3.099834 4.539461 35 C 4.052380 5.188808 6.121154 5.855610 7.048132 36 H 4.416911 5.526467 6.650784 6.522876 7.526949 37 H 4.981369 6.022857 6.852288 6.444217 7.760201 38 H 3.979991 5.307190 6.103535 5.869771 7.111982 6 7 8 9 10 6 C 0.000000 7 H 1.093002 0.000000 8 H 1.093888 1.749327 0.000000 9 C 3.217240 4.171208 2.956401 0.000000 10 H 3.692987 4.474074 3.411411 1.092174 0.000000 11 H 2.907997 3.849355 2.316747 1.088404 1.763231 12 H 4.149650 5.162223 3.884323 1.091454 1.770679 13 C 3.887372 4.651304 4.317639 2.497107 2.668576 14 H 4.209981 4.834705 4.557885 2.713749 2.425495 15 H 4.733957 5.594370 5.046845 2.736783 2.979254 16 H 4.107474 4.736903 4.768255 3.471648 3.685344 17 C 2.573095 3.503658 2.876090 3.390137 4.380701 18 C 1.527600 2.152857 2.174802 3.873764 4.639675 19 H 2.149886 2.453955 3.066173 4.549355 5.249918 20 H 2.172393 2.501365 2.505216 4.666549 5.444426 21 C 3.222117 4.175231 2.963686 3.398211 4.429507 22 H 3.761521 4.549500 3.496226 4.453662 5.455098 23 H 2.891746 3.818202 2.296375 2.933432 3.842743 24 H 4.119201 5.137159 3.846788 3.464499 4.532551 25 C 3.885712 4.647337 4.319678 4.763409 5.776314 26 H 4.171358 4.780713 4.541492 5.512248 6.518865 27 H 4.735384 5.592698 5.037163 4.984549 6.044629 28 H 4.120402 4.764889 4.780173 5.166893 6.097744 29 O 4.150568 5.177924 4.404124 2.961312 3.907316 30 H 4.834374 5.773945 5.270075 3.895252 4.729372 31 C 5.599345 6.392889 6.232473 5.070999 5.787122 32 H 6.051736 6.851551 6.647676 5.072587 5.635058 33 O 4.832882 5.475723 5.633471 5.037920 5.717556 34 H 4.632407 5.200466 5.482504 4.810138 5.331985 35 C 6.607074 7.413346 7.187483 6.168866 6.993927 36 H 7.161323 8.053299 7.615165 6.277808 7.107124 37 H 7.397565 8.122987 8.065373 7.100447 7.864012 38 H 6.337124 7.112605 6.906914 6.290588 7.206820 11 12 13 14 15 11 H 0.000000 12 H 1.771927 0.000000 13 C 3.468129 2.766760 0.000000 14 H 3.693623 3.121659 1.091344 0.000000 15 H 3.774702 2.558624 1.090151 1.762220 0.000000 16 H 4.346179 3.778878 1.092296 1.750247 1.784965 17 C 3.219687 3.707341 3.914735 4.763332 4.283069 18 C 3.590600 4.540457 4.290135 4.929963 4.973914 19 H 4.462295 5.202239 4.370583 5.040697 5.113427 20 H 4.174407 5.308010 5.357850 5.976055 6.006496 21 C 2.858227 3.546838 4.762751 5.505537 4.964558 22 H 3.814853 4.620594 5.782122 6.535977 6.012616 23 H 2.120457 3.257227 4.751935 5.308437 5.039032 24 H 3.085966 3.266565 4.826271 5.622181 4.783149 25 C 4.688530 4.889744 4.838589 5.817879 5.063158 26 H 5.257633 5.713406 5.801304 6.729781 6.096063 27 H 4.962146 4.869033 5.120940 6.153081 5.113610 28 H 5.263212 5.344157 4.704427 5.699131 4.988328 29 O 3.436560 2.657348 2.801947 3.822168 2.561488 30 H 4.484780 3.595752 3.003787 4.082497 2.673524 31 C 5.728406 4.871069 3.565320 4.593457 3.319368 32 H 5.887191 4.792630 3.278138 4.193387 2.831683 33 O 5.612003 5.124396 3.434173 4.411044 3.603512 34 H 5.480180 5.009697 2.874261 3.729545 3.211335 35 C 6.700529 5.845199 4.980530 6.030688 4.636307 36 H 6.822559 5.771703 5.292361 6.322480 4.742499 37 H 7.681795 6.813346 5.649476 6.648112 5.333671 38 H 6.658872 6.046194 5.395673 6.477221 5.189363 16 17 18 19 20 16 H 0.000000 17 C 4.096646 0.000000 18 C 4.328519 1.539658 0.000000 19 H 4.131403 2.155114 1.095247 0.000000 20 H 5.420956 2.135993 1.093210 1.757526 0.000000 21 C 5.219757 1.546418 2.556720 3.476346 2.674594 22 H 6.152218 2.157082 2.871656 3.743842 2.566397 23 H 5.352213 2.210358 2.756268 3.810388 2.867529 24 H 5.362567 2.183916 3.497472 4.311616 3.721355 25 C 4.775124 1.534228 2.509371 2.602814 2.798240 26 H 5.733550 2.140126 2.678726 2.798237 2.525897 27 H 5.142907 2.188407 3.474741 3.658885 3.751603 28 H 4.398146 2.179397 2.782955 2.432522 3.240256 29 O 3.139617 2.373904 3.662468 3.957137 4.480411 30 H 2.998926 3.047595 4.219937 4.235224 5.072469 31 C 3.120652 3.989142 4.904530 4.599277 5.771225 32 H 2.860764 4.709429 5.593455 5.332581 6.540927 33 O 2.744386 3.580828 4.116333 3.587526 5.002203 34 H 1.989772 3.897117 4.205447 3.649847 5.188987 35 C 4.601826 4.584570 5.654191 5.358883 6.340545 36 H 5.094198 5.022360 6.267277 6.126082 6.936537 37 H 5.110027 5.515915 6.443108 6.001346 7.131317 38 H 5.044283 4.139146 5.193460 4.902440 5.731847 21 22 23 24 25 21 C 0.000000 22 H 1.092125 0.000000 23 H 1.089184 1.761979 0.000000 24 H 1.091442 1.768814 1.773755 0.000000 25 C 2.500668 2.626121 3.467730 2.817356 0.000000 26 H 2.756484 2.436458 3.694304 3.247852 1.091651 27 H 2.692845 2.836225 3.753496 2.575288 1.091058 28 H 3.464514 3.669690 4.339293 3.782838 1.089266 29 O 2.967058 3.878655 3.507423 2.630648 2.815580 30 H 3.908212 4.702740 4.552078 3.592951 3.031921 31 C 5.101596 5.785351 5.795743 4.896677 3.628637 32 H 5.740206 6.538368 6.308621 5.465278 4.587520 33 O 4.960903 5.579583 5.605477 5.045968 3.267478 34 H 5.301073 6.012524 5.785335 5.459472 3.911149 35 C 5.529387 6.018000 6.398810 5.191985 3.766140 36 H 5.715934 6.235098 6.571276 5.177673 4.297793 37 H 6.557947 7.010981 7.426260 6.271735 4.624816 38 H 5.058910 5.376197 6.022199 4.804248 3.038267 26 27 28 29 30 26 H 0.000000 27 H 1.762685 0.000000 28 H 1.766313 1.783509 0.000000 29 O 3.853346 2.629107 3.059792 0.000000 30 H 4.119432 2.784335 2.919241 1.128234 0.000000 31 C 4.653283 3.481200 3.085424 2.525360 1.425720 32 H 5.645337 4.420826 4.104442 2.891784 1.882538 33 O 4.198131 3.524320 2.470216 2.899843 2.109008 34 H 4.831851 4.284410 3.165302 3.204435 2.555557 35 C 4.647424 3.310843 3.277333 3.298629 2.279956 36 H 5.185587 3.614643 4.041921 3.399173 2.492290 37 H 5.428074 4.262133 3.966571 4.317073 3.242400 38 H 3.778078 2.561402 2.582408 3.394946 2.598836 31 32 33 34 35 31 C 0.000000 32 H 1.090695 0.000000 33 O 1.331966 2.061373 0.000000 34 H 1.923856 2.195756 0.969271 0.000000 35 C 1.488245 2.234491 2.397820 3.228187 0.000000 36 H 2.131350 2.535307 3.298090 4.041207 1.089773 37 H 2.102919 2.621933 2.796997 3.539721 1.098658 38 H 2.148482 3.119347 2.610282 3.563052 1.089984 36 37 38 36 H 0.000000 37 H 1.769513 0.000000 38 H 1.789076 1.771843 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8854256 0.5477480 0.4535157 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1081.4365681195 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01344 SCF Done: E(RB3LYP) = -638.735033066 A.U. after 11 cycles Convg = 0.5199D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000323904 0.000444110 -0.001047750 2 6 0.000029784 0.000081044 0.000116761 3 6 0.000010879 0.000053707 0.000067258 4 1 0.000183209 -0.000027222 0.000007022 5 1 0.000008515 0.000017705 0.000000374 6 6 0.000004471 -0.000004928 0.000061681 7 1 0.000039974 -0.000008659 -0.000041209 8 1 -0.000018205 -0.000025112 -0.000018775 9 6 0.000064024 -0.000003542 0.000034802 10 1 -0.000039000 -0.000037277 -0.000003774 11 1 0.000059099 -0.000018064 0.000044328 12 1 -0.000020436 0.000064115 -0.000020284 13 6 0.000283050 -0.000173475 -0.000166655 14 1 -0.000059780 -0.000047948 -0.000109341 15 1 -0.000102877 0.000115780 0.000123616 16 1 0.000386798 -0.000408033 0.000116366 17 6 0.000111096 -0.000049012 0.000151381 18 6 -0.000067681 0.000052673 0.000087691 19 1 0.000007123 -0.000080717 -0.000007479 20 1 -0.000018505 0.000011068 0.000082241 21 6 0.000160758 0.000174173 0.000059165 22 1 0.000166202 0.000026366 0.000055121 23 1 -0.000122023 -0.000207515 -0.000062333 24 1 -0.000070617 0.000146540 0.000024229 25 6 -0.000137011 -0.000164387 -0.000235020 26 1 -0.000100556 0.000016382 -0.000204335 27 1 -0.000056032 -0.000240274 0.000201746 28 1 0.000024898 0.000095197 0.000276278 29 8 -0.000255337 -0.000007860 0.000519719 30 1 -0.000025036 -0.000502844 0.000138027 31 6 0.000170428 0.000149396 0.000486016 32 1 -0.000002479 0.000003937 -0.000139840 33 8 -0.000381708 0.000504456 -0.000553445 34 1 -0.000523024 0.000001272 -0.000079195 35 6 -0.000141442 -0.000099576 0.000148898 36 1 0.000144663 0.000155259 -0.000103454 37 1 0.000028011 0.000013583 -0.000075736 38 1 -0.000065135 -0.000020318 0.000065905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047750 RMS 0.000201478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003352951 RMS 0.000411738 Search for a saddle point. Step number 35 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.03721 0.00118 0.00147 0.00199 0.00275 Eigenvalues --- 0.00443 0.00511 0.00570 0.00780 0.00969 Eigenvalues --- 0.01063 0.01303 0.01618 0.02322 0.02458 Eigenvalues --- 0.03486 0.03658 0.03831 0.03835 0.03935 Eigenvalues --- 0.04025 0.04246 0.04301 0.04359 0.04395 Eigenvalues --- 0.04445 0.04487 0.04574 0.04584 0.04661 Eigenvalues --- 0.04667 0.04745 0.04755 0.04803 0.05616 Eigenvalues --- 0.05811 0.06103 0.06459 0.06770 0.07081 Eigenvalues --- 0.07390 0.07888 0.08211 0.08652 0.10194 Eigenvalues --- 0.10428 0.10671 0.11712 0.11833 0.11899 Eigenvalues --- 0.12171 0.12311 0.12561 0.12698 0.13857 Eigenvalues --- 0.14216 0.14434 0.14532 0.14658 0.14921 Eigenvalues --- 0.15220 0.15419 0.15462 0.15778 0.17276 Eigenvalues --- 0.17469 0.18157 0.18286 0.18811 0.20997 Eigenvalues --- 0.22519 0.23721 0.25118 0.25934 0.26223 Eigenvalues --- 0.26283 0.26514 0.26966 0.27665 0.29411 Eigenvalues --- 0.30312 0.31555 0.32688 0.32756 0.32920 Eigenvalues --- 0.33539 0.33595 0.33636 0.33660 0.33766 Eigenvalues --- 0.33836 0.33905 0.33919 0.34001 0.34015 Eigenvalues --- 0.34105 0.34218 0.34504 0.34670 0.34781 Eigenvalues --- 0.34966 0.38124 0.38305 0.38596 0.39052 Eigenvalues --- 0.44212 0.51935 0.543741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58586 -0.54390 0.16776 0.15420 -0.13980 D6 D96 D100 D12 D5 1 -0.12587 0.12539 -0.12454 0.12187 -0.11278 RFO step: Lambda0=3.141728940D-06 Lambda=-2.99085198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02455167 RMS(Int)= 0.00041749 Iteration 2 RMS(Cart)= 0.00052656 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86443 0.00089 0.00000 0.00081 0.00081 2.86524 R2 2.86469 -0.00026 0.00000 -0.00122 -0.00122 2.86347 R3 2.45207 0.00055 0.00000 0.00181 0.00181 2.45388 R4 2.91035 0.00011 0.00000 0.00044 0.00044 2.91079 R5 2.92001 -0.00003 0.00000 0.00046 0.00046 2.92047 R6 2.89926 0.00025 0.00000 0.00071 0.00071 2.89998 R7 2.06946 -0.00006 0.00000 -0.00003 -0.00003 2.06943 R8 2.06543 0.00000 0.00000 0.00008 0.00008 2.06551 R9 2.88692 0.00000 0.00000 0.00001 0.00001 2.88692 R10 2.06547 -0.00001 0.00000 -0.00001 -0.00001 2.06546 R11 2.06715 0.00001 0.00000 0.00004 0.00004 2.06719 R12 2.88675 0.00000 0.00000 -0.00007 -0.00007 2.88668 R13 2.06391 0.00000 0.00000 -0.00006 -0.00006 2.06385 R14 2.05678 -0.00001 0.00000 0.00014 0.00014 2.05692 R15 2.06255 0.00001 0.00000 0.00007 0.00007 2.06261 R16 2.06234 -0.00002 0.00000 -0.00006 -0.00006 2.06228 R17 2.06009 -0.00005 0.00000 0.00004 0.00004 2.06013 R18 2.06414 -0.00006 0.00000 0.00031 0.00031 2.06445 R19 2.90953 0.00012 0.00000 0.00011 0.00011 2.90964 R20 2.92231 0.00001 0.00000 -0.00041 -0.00041 2.92190 R21 2.89927 0.00010 0.00000 -0.00028 -0.00028 2.89899 R22 2.06972 -0.00001 0.00000 -0.00006 -0.00006 2.06966 R23 2.06587 0.00000 0.00000 -0.00011 -0.00011 2.06576 R24 2.06382 0.00001 0.00000 -0.00005 -0.00005 2.06377 R25 2.05826 -0.00004 0.00000 -0.00047 -0.00047 2.05778 R26 2.06253 -0.00002 0.00000 0.00022 0.00022 2.06275 R27 2.06292 -0.00002 0.00000 0.00001 0.00001 2.06293 R28 2.06180 -0.00006 0.00000 -0.00057 -0.00057 2.06123 R29 2.05841 0.00021 0.00000 0.00073 0.00073 2.05915 R30 2.13205 0.00049 0.00000 -0.00558 -0.00558 2.12647 R31 2.69422 0.00011 0.00000 0.00888 0.00888 2.70310 R32 2.06111 0.00001 0.00000 0.00002 0.00002 2.06113 R33 2.51705 -0.00079 0.00000 -0.00226 -0.00226 2.51480 R34 2.81238 0.00003 0.00000 -0.00095 -0.00095 2.81142 R35 1.83166 -0.00037 0.00000 -0.00004 -0.00004 1.83162 R36 2.05937 -0.00003 0.00000 0.00025 0.00025 2.05962 R37 2.07616 -0.00007 0.00000 -0.00007 -0.00007 2.07610 R38 2.05977 -0.00003 0.00000 -0.00037 -0.00037 2.05940 A1 2.17061 -0.00019 0.00000 0.00204 0.00201 2.17262 A2 1.99842 0.00022 0.00000 0.00051 0.00049 1.99892 A3 2.00462 -0.00011 0.00000 0.00206 0.00204 2.00667 A4 1.89662 0.00006 0.00000 0.00156 0.00155 1.89818 A5 1.90199 -0.00032 0.00000 -0.00082 -0.00082 1.90117 A6 1.90588 0.00052 0.00000 0.00098 0.00098 1.90686 A7 1.95329 0.00006 0.00000 -0.00108 -0.00108 1.95221 A8 1.91424 -0.00011 0.00000 -0.00053 -0.00052 1.91371 A9 1.89137 -0.00019 0.00000 -0.00007 -0.00007 1.89129 A10 1.89780 0.00007 0.00000 0.00008 0.00008 1.89787 A11 1.87403 0.00007 0.00000 -0.00029 -0.00028 1.87375 A12 1.98713 -0.00008 0.00000 0.00029 0.00027 1.98741 A13 1.86457 -0.00005 0.00000 0.00008 0.00007 1.86464 A14 1.89863 0.00007 0.00000 -0.00025 -0.00024 1.89839 A15 1.93747 -0.00007 0.00000 0.00009 0.00009 1.93756 A16 1.90821 -0.00010 0.00000 0.00028 0.00028 1.90849 A17 1.93698 -0.00002 0.00000 0.00028 0.00028 1.93725 A18 1.91662 0.00017 0.00000 -0.00164 -0.00165 1.91498 A19 1.85431 0.00002 0.00000 0.00011 0.00010 1.85441 A20 1.90856 0.00006 0.00000 0.00127 0.00127 1.90983 A21 1.93793 -0.00013 0.00000 -0.00018 -0.00019 1.93775 A22 1.89548 -0.00001 0.00000 0.00039 0.00039 1.89587 A23 1.96435 -0.00002 0.00000 -0.00043 -0.00043 1.96392 A24 1.92918 0.00000 0.00000 0.00035 0.00035 1.92953 A25 1.88356 0.00001 0.00000 -0.00046 -0.00046 1.88310 A26 1.89134 0.00001 0.00000 0.00002 0.00002 1.89135 A27 1.89810 0.00001 0.00000 0.00011 0.00011 1.89822 A28 1.88863 -0.00006 0.00000 0.00037 0.00037 1.88900 A29 1.96008 -0.00005 0.00000 -0.00069 -0.00069 1.95939 A30 1.95472 0.00043 0.00000 0.00050 0.00050 1.95522 A31 1.88083 0.00001 0.00000 -0.00102 -0.00102 1.87981 A32 1.85969 -0.00026 0.00000 0.00089 0.00089 1.86058 A33 1.91541 -0.00010 0.00000 -0.00001 -0.00001 1.91540 A34 1.89506 0.00011 0.00000 -0.00081 -0.00082 1.89425 A35 1.90286 0.00008 0.00000 -0.00011 -0.00011 1.90275 A36 1.90849 -0.00027 0.00000 0.00014 0.00014 1.90864 A37 1.95274 -0.00011 0.00000 -0.00006 -0.00006 1.95267 A38 1.91013 0.00007 0.00000 0.00096 0.00097 1.91109 A39 1.89422 0.00012 0.00000 -0.00011 -0.00011 1.89411 A40 1.99047 -0.00005 0.00000 -0.00160 -0.00161 1.98886 A41 1.90224 0.00000 0.00000 -0.00070 -0.00070 1.90154 A42 1.93529 0.00001 0.00000 0.00126 0.00127 1.93656 A43 1.89501 0.00006 0.00000 -0.00032 -0.00032 1.89469 A44 1.87142 -0.00001 0.00000 0.00135 0.00135 1.87277 A45 1.86492 -0.00001 0.00000 0.00011 0.00011 1.86503 A46 1.89277 0.00000 0.00000 0.00083 0.00083 1.89360 A47 1.96955 -0.00002 0.00000 0.00010 0.00010 1.96965 A48 1.93006 0.00001 0.00000 -0.00097 -0.00097 1.92909 A49 1.88069 0.00003 0.00000 0.00093 0.00093 1.88162 A50 1.88850 0.00000 0.00000 0.00063 0.00063 1.88913 A51 1.90000 -0.00002 0.00000 -0.00142 -0.00142 1.89858 A52 1.88479 0.00006 0.00000 0.00138 0.00138 1.88617 A53 1.95178 0.00001 0.00000 -0.00091 -0.00091 1.95088 A54 1.94104 0.00002 0.00000 0.00027 0.00027 1.94131 A55 1.88003 -0.00001 0.00000 -0.00116 -0.00116 1.87887 A56 1.88794 -0.00003 0.00000 0.00102 0.00102 1.88897 A57 1.91586 -0.00005 0.00000 -0.00054 -0.00054 1.91531 A58 1.97082 0.00302 0.00000 0.00362 0.00362 1.97444 A59 1.67441 -0.00009 0.00000 -0.00777 -0.00777 1.66664 A60 1.74041 0.00027 0.00000 0.00037 0.00037 1.74077 A61 1.79673 -0.00007 0.00000 0.00177 0.00177 1.79850 A62 2.02911 0.00042 0.00000 0.00205 0.00205 2.03115 A63 2.08208 -0.00015 0.00000 0.00043 0.00043 2.08251 A64 2.03093 -0.00032 0.00000 0.00064 0.00063 2.03156 A65 1.96328 -0.00045 0.00000 -0.00189 -0.00189 1.96139 A66 1.92997 -0.00004 0.00000 0.00202 0.00202 1.93199 A67 1.88168 0.00004 0.00000 -0.00073 -0.00073 1.88096 A68 1.95400 0.00004 0.00000 -0.00110 -0.00110 1.95290 A69 1.88344 0.00006 0.00000 -0.00086 -0.00086 1.88258 A70 1.92551 -0.00005 0.00000 -0.00002 -0.00002 1.92549 A71 1.88680 -0.00005 0.00000 0.00064 0.00064 1.88744 A72 3.29006 -0.00335 0.00000 -0.02699 -0.02699 3.26308 A73 3.60218 -0.00061 0.00000 -0.01241 -0.01241 3.58978 D1 0.69012 -0.00008 0.00000 -0.00999 -0.01000 0.68013 D2 -1.44256 0.00000 0.00000 -0.00913 -0.00913 -1.45169 D3 2.77762 0.00012 0.00000 -0.00913 -0.00913 2.76849 D4 -2.96442 -0.00029 0.00000 0.00056 0.00056 -2.96386 D5 1.18608 -0.00020 0.00000 0.00142 0.00142 1.18750 D6 -0.87693 -0.00008 0.00000 0.00142 0.00142 -0.87551 D7 -0.68755 -0.00003 0.00000 0.00454 0.00454 -0.68300 D8 1.44403 -0.00006 0.00000 0.00389 0.00389 1.44792 D9 -2.77067 -0.00002 0.00000 0.00377 0.00377 -2.76690 D10 2.96861 0.00008 0.00000 -0.00565 -0.00565 2.96296 D11 -1.18300 0.00006 0.00000 -0.00630 -0.00630 -1.18930 D12 0.88548 0.00010 0.00000 -0.00642 -0.00642 0.87906 D13 1.79367 0.00202 0.00000 -0.00866 -0.00866 1.78502 D14 -1.81071 0.00180 0.00000 0.00091 0.00091 -1.80980 D15 1.30207 0.00028 0.00000 0.00684 0.00683 1.30890 D16 -2.96969 0.00029 0.00000 0.00681 0.00681 -2.96288 D17 -0.81762 0.00020 0.00000 0.00691 0.00690 -0.81072 D18 -2.87990 -0.00004 0.00000 0.00617 0.00617 -2.87373 D19 -0.86847 -0.00003 0.00000 0.00614 0.00614 -0.86233 D20 1.28359 -0.00012 0.00000 0.00624 0.00624 1.28983 D21 -0.78020 -0.00032 0.00000 0.00502 0.00502 -0.77518 D22 1.23122 -0.00031 0.00000 0.00500 0.00500 1.23622 D23 -2.89989 -0.00040 0.00000 0.00509 0.00509 -2.89480 D24 -3.03539 -0.00010 0.00000 0.01176 0.01176 -3.02364 D25 1.16343 -0.00010 0.00000 0.01233 0.01233 1.17576 D26 -0.96271 -0.00010 0.00000 0.01223 0.01223 -0.95049 D27 1.14971 -0.00001 0.00000 0.01104 0.01104 1.16075 D28 -0.93465 0.00000 0.00000 0.01161 0.01162 -0.92303 D29 -3.06080 0.00000 0.00000 0.01151 0.01151 -3.04929 D30 -0.96328 0.00023 0.00000 0.01243 0.01242 -0.95086 D31 -3.04764 0.00023 0.00000 0.01300 0.01300 -3.03464 D32 1.10940 0.00023 0.00000 0.01289 0.01289 1.12229 D33 -3.13640 -0.00033 0.00000 -0.02291 -0.02291 3.12388 D34 1.07293 -0.00027 0.00000 -0.02147 -0.02147 1.05146 D35 -1.09170 -0.00044 0.00000 -0.02130 -0.02130 -1.11300 D36 -1.05982 -0.00001 0.00000 -0.02074 -0.02074 -1.08056 D37 -3.13368 0.00005 0.00000 -0.01929 -0.01930 3.13021 D38 0.98488 -0.00012 0.00000 -0.01913 -0.01913 0.96575 D39 1.07713 -0.00013 0.00000 -0.02244 -0.02244 1.05469 D40 -0.99673 -0.00007 0.00000 -0.02099 -0.02099 -1.01772 D41 3.12183 -0.00024 0.00000 -0.02083 -0.02083 3.10100 D42 3.11818 0.00003 0.00000 0.00187 0.00187 3.12004 D43 -1.12518 -0.00002 0.00000 0.00233 0.00233 -1.12285 D44 1.02415 -0.00008 0.00000 0.00115 0.00114 1.02529 D45 0.99894 -0.00005 0.00000 0.00176 0.00176 1.00070 D46 3.03878 -0.00010 0.00000 0.00222 0.00222 3.04100 D47 -1.09508 -0.00016 0.00000 0.00104 0.00103 -1.09405 D48 -1.04787 0.00001 0.00000 0.00176 0.00176 -1.04611 D49 0.99196 -0.00003 0.00000 0.00222 0.00222 0.99418 D50 3.14129 -0.00010 0.00000 0.00104 0.00104 -3.14086 D51 -1.02369 -0.00008 0.00000 -0.00759 -0.00759 -1.03129 D52 1.09685 -0.00003 0.00000 -0.00961 -0.00960 1.08724 D53 -3.13817 -0.00003 0.00000 -0.00916 -0.00916 3.13586 D54 -3.11751 -0.00009 0.00000 -0.00771 -0.00771 -3.12522 D55 -0.99697 -0.00005 0.00000 -0.00972 -0.00972 -1.00669 D56 1.05120 -0.00005 0.00000 -0.00928 -0.00928 1.04192 D57 1.12507 -0.00007 0.00000 -0.00851 -0.00851 1.11656 D58 -3.03758 -0.00003 0.00000 -0.01052 -0.01052 -3.04810 D59 -0.98941 -0.00003 0.00000 -0.01007 -0.01008 -0.99948 D60 0.81432 0.00015 0.00000 0.00463 0.00463 0.81895 D61 -1.31021 0.00014 0.00000 0.00684 0.00684 -1.30337 D62 2.96389 0.00012 0.00000 0.00618 0.00618 2.97007 D63 -1.28660 0.00005 0.00000 0.00535 0.00535 -1.28125 D64 2.87205 0.00004 0.00000 0.00756 0.00756 2.87962 D65 0.86297 0.00003 0.00000 0.00690 0.00690 0.86987 D66 2.89642 -0.00007 0.00000 0.00489 0.00488 2.90130 D67 0.77189 -0.00008 0.00000 0.00710 0.00710 0.77898 D68 -1.23719 -0.00010 0.00000 0.00643 0.00643 -1.23076 D69 2.94224 0.00001 0.00000 0.05018 0.05018 2.99242 D70 -1.25876 0.00004 0.00000 0.05195 0.05196 -1.20680 D71 0.87415 0.00000 0.00000 0.04947 0.04947 0.92362 D72 -1.24458 0.00013 0.00000 0.04905 0.04905 -1.19554 D73 0.83761 0.00015 0.00000 0.05083 0.05082 0.88843 D74 2.97051 0.00012 0.00000 0.04834 0.04834 3.01885 D75 0.86484 0.00022 0.00000 0.05014 0.05014 0.91497 D76 2.94703 0.00025 0.00000 0.05191 0.05191 2.99894 D77 -1.20325 0.00021 0.00000 0.04943 0.04943 -1.15382 D78 3.04824 0.00016 0.00000 0.04655 0.04655 3.09479 D79 -1.16945 0.00019 0.00000 0.04546 0.04546 -1.12400 D80 0.97933 0.00014 0.00000 0.04429 0.04429 1.02362 D81 0.97444 0.00014 0.00000 0.04687 0.04688 1.02132 D82 3.03994 0.00018 0.00000 0.04578 0.04579 3.08572 D83 -1.09446 0.00013 0.00000 0.04462 0.04462 -1.04984 D84 -1.16109 0.00016 0.00000 0.04642 0.04643 -1.11466 D85 0.90440 0.00020 0.00000 0.04534 0.04534 0.94974 D86 3.05319 0.00015 0.00000 0.04417 0.04417 3.09736 D87 -1.91957 0.00041 0.00000 0.00183 0.00182 -1.91775 D88 0.12139 0.00108 0.00000 0.00498 0.00498 0.12638 D89 2.19146 0.00064 0.00000 0.00550 0.00551 2.19697 D90 -1.56183 -0.00023 0.00000 0.00018 0.00018 -1.56165 D91 0.21185 -0.00006 0.00000 -0.00798 -0.00798 0.20387 D92 2.80520 -0.00018 0.00000 -0.00234 -0.00234 2.80286 D93 0.98852 -0.00023 0.00000 -0.04150 -0.04150 0.94702 D94 3.04377 -0.00016 0.00000 -0.04184 -0.04184 3.00193 D95 -1.16628 -0.00017 0.00000 -0.04216 -0.04216 -1.20845 D96 -0.83562 -0.00003 0.00000 -0.03340 -0.03340 -0.86903 D97 1.21963 0.00005 0.00000 -0.03375 -0.03375 1.18588 D98 -2.99043 0.00004 0.00000 -0.03407 -0.03407 -3.02449 D99 2.87159 -0.00009 0.00000 -0.03975 -0.03975 2.83184 D100 -1.35634 -0.00001 0.00000 -0.04010 -0.04010 -1.39644 D101 0.71679 -0.00002 0.00000 -0.04042 -0.04042 0.67637 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.104422 0.001800 NO RMS Displacement 0.024656 0.001200 NO Predicted change in Energy=-1.574318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278564 -0.127429 -0.255832 2 6 0 2.403772 -1.141375 -0.186930 3 6 0 3.482985 -0.618713 0.779876 4 1 0 3.122604 -0.737833 1.807091 5 1 0 4.357020 -1.266420 0.673907 6 6 0 3.856109 0.845787 0.556572 7 1 0 4.607239 1.144344 1.292307 8 1 0 4.316357 0.987635 -0.425614 9 6 0 2.965174 -1.364724 -1.609374 10 1 0 3.690063 -2.180854 -1.574103 11 1 0 3.471578 -0.484305 -2.000777 12 1 0 2.165413 -1.644573 -2.297426 13 6 0 1.850993 -2.476452 0.329796 14 1 0 2.669466 -3.197839 0.355509 15 1 0 1.073369 -2.880295 -0.318808 16 1 0 1.473879 -2.395637 1.351913 17 6 0 1.476757 1.374818 -0.263662 18 6 0 2.615484 1.723304 0.712340 19 1 0 2.238509 1.627735 1.736183 20 1 0 2.861119 2.777852 0.562100 21 6 0 1.793268 1.833809 -1.705845 22 1 0 1.783304 2.925549 -1.731999 23 1 0 2.771274 1.501328 -2.050422 24 1 0 1.033498 1.468508 -2.399246 25 6 0 0.182888 2.060784 0.193241 26 1 0 0.363511 3.136897 0.225986 27 1 0 -0.636889 1.884087 -0.504251 28 1 0 -0.106133 1.733121 1.191464 29 8 0 0.215187 -0.543362 -0.874240 30 1 0 -0.614159 -0.842526 -0.174999 31 6 0 -1.399069 -1.094243 0.994044 32 1 0 -1.395401 -2.180009 0.890433 33 8 0 -0.591111 -0.586095 1.921377 34 1 0 0.033638 -1.242076 2.266089 35 6 0 -2.653486 -0.340987 0.724936 36 1 0 -3.083627 -0.638233 -0.231368 37 1 0 -3.374448 -0.597768 1.513130 38 1 0 -2.493521 0.736719 0.749368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516221 0.000000 3 C 2.484657 1.540321 0.000000 4 H 2.833501 2.157704 1.095095 0.000000 5 H 3.411540 2.138189 1.093020 1.757069 0.000000 6 C 2.872436 2.571166 1.527693 2.147017 2.173959 7 H 3.885128 3.502560 2.152883 2.451884 2.501363 8 H 3.240429 2.871869 2.174412 3.063863 2.508259 9 C 2.491511 1.545447 2.556009 3.477070 2.675869 10 H 3.430702 2.158543 2.832734 3.719784 2.516857 11 H 2.825155 2.204993 2.783923 3.832221 2.923978 12 H 2.693758 2.182708 3.501167 4.311085 3.711463 13 C 2.487678 1.534601 2.513397 2.611933 2.804061 14 H 3.425749 2.143333 2.737479 2.892067 2.584490 15 H 2.761220 2.193446 3.482543 3.648144 3.791099 16 H 2.787070 2.192239 2.742479 2.381973 3.169751 17 C 1.515285 2.682624 3.014645 3.385281 4.018842 18 C 2.479905 3.009967 2.498432 2.740958 3.460185 19 H 2.823157 3.375448 2.740396 2.526374 3.740676 20 H 3.407954 4.016286 3.459883 3.738772 4.313509 21 C 2.492772 3.395812 3.879280 4.552054 4.674127 22 H 3.428485 4.394552 4.664785 5.266806 5.475856 23 H 2.846329 3.254464 3.607172 4.474112 4.194876 24 H 2.683524 3.685578 4.523637 5.188987 5.288658 25 C 2.488062 3.915442 4.291210 4.367918 5.359544 26 H 3.424222 4.757813 4.913504 5.012587 5.961372 27 H 2.788704 4.301132 4.988622 5.133280 6.021037 28 H 2.733806 4.057378 4.310718 4.112098 5.402300 29 O 1.298538 2.370637 3.663370 3.959853 4.480441 30 H 2.024919 3.032715 4.212892 4.231198 5.060923 31 C 3.109121 3.982275 4.909831 4.607993 5.767555 32 H 3.560491 4.083281 5.123330 4.830373 5.828539 33 O 2.906251 3.704405 4.231116 3.718570 5.148108 34 H 3.025287 3.412474 3.807283 3.163330 4.607306 35 C 4.058143 5.200767 6.142998 5.889972 7.071508 36 H 4.392065 5.510597 6.644049 6.533188 7.521793 37 H 5.000096 6.047606 6.896556 6.505207 7.805574 38 H 3.998225 5.327980 6.128356 5.902029 7.137799 6 7 8 9 10 6 C 0.000000 7 H 1.092995 0.000000 8 H 1.093910 1.749407 0.000000 9 C 3.220474 4.172716 2.959827 0.000000 10 H 3.705118 4.484915 3.427913 1.092143 0.000000 11 H 2.908099 3.845338 2.315468 1.088476 1.762971 12 H 4.147969 5.160112 3.880561 1.091488 1.770692 13 C 3.887055 4.651182 4.318398 2.497543 2.663529 14 H 4.218940 4.846350 4.565149 2.703427 2.408169 15 H 4.732189 5.593000 5.048688 2.746168 2.985308 16 H 4.100539 4.727892 4.762962 3.472170 3.676842 17 C 2.571765 3.503437 2.870447 3.395794 4.388483 18 C 1.527564 2.153751 2.174654 3.879248 4.650268 19 H 2.149316 2.457962 3.066031 4.547044 5.250748 20 H 2.173226 2.500096 2.509616 4.678361 5.462533 21 C 3.217146 4.169257 2.953130 3.407827 4.442151 22 H 3.722833 4.504855 3.446521 4.451774 5.453073 23 H 2.898796 3.830410 2.300252 2.906264 3.824855 24 H 4.134220 5.148230 3.860521 3.518874 4.588686 25 C 3.885973 4.650021 4.315113 4.767038 5.780595 26 H 4.190074 4.807966 4.546307 5.513782 6.525699 27 H 4.731855 5.592470 5.034328 4.975031 6.032482 28 H 4.109722 4.751073 4.767505 5.184040 6.113809 29 O 4.151298 5.180000 4.400546 2.962682 3.904606 30 H 4.834139 5.776126 5.265195 3.891240 4.719633 31 C 5.618896 6.416850 6.246257 5.088965 5.803047 32 H 6.070030 6.873464 6.662591 5.091988 5.651184 33 O 4.867314 5.514797 5.662882 5.071452 5.752397 34 H 4.678986 5.249865 5.527979 4.860880 5.384962 35 C 6.619034 7.432782 7.188025 6.169796 6.993661 36 H 7.140246 8.040435 7.578980 6.246173 7.075697 37 H 7.435040 8.172579 8.088307 7.108380 7.870481 38 H 6.353493 7.133143 6.915054 6.306907 7.221319 11 12 13 14 15 11 H 0.000000 12 H 1.772086 0.000000 13 C 3.467927 2.773658 0.000000 14 H 3.682219 3.115248 1.091310 0.000000 15 H 3.784335 2.575752 1.090171 1.761551 0.000000 16 H 4.345632 3.789458 1.092461 1.750936 1.785108 17 C 3.233143 3.705019 3.914656 4.766038 4.274546 18 C 3.601033 4.539147 4.285877 4.934358 4.963316 19 H 4.466099 5.194549 4.355737 5.037673 5.089486 20 H 4.193168 5.312131 5.355561 5.982331 5.998889 21 C 2.877040 3.547900 4.767129 5.507665 4.966376 22 H 3.814395 4.620793 5.782490 6.529843 6.017386 23 H 2.106092 3.213218 4.726001 5.280249 5.007992 24 H 3.149045 3.314041 4.866075 5.660376 4.820985 25 C 4.701774 4.885028 4.836087 5.819151 5.046723 26 H 5.266085 5.698852 5.808018 6.742632 6.083362 27 H 4.972763 4.849723 5.089155 6.123491 5.065442 28 H 5.282745 5.361072 4.721581 5.719889 4.995573 29 O 3.446252 2.653583 2.803998 3.818641 2.550733 30 H 4.489436 3.588035 3.000251 4.075675 2.649704 31 C 5.750146 4.882844 3.593693 4.624480 3.320619 32 H 5.909483 4.809213 3.307758 4.224365 2.836810 33 O 5.647928 5.149475 3.474255 4.461446 3.612793 34 H 5.531708 5.052933 2.928429 3.797751 3.232103 35 C 6.705703 5.835734 5.000668 6.052429 4.628924 36 H 6.791555 5.730073 5.295699 6.324088 4.723887 37 H 7.696004 6.804866 5.677585 6.680520 5.324378 38 H 6.681063 6.054681 5.419900 6.503253 5.191001 16 17 18 19 20 16 H 0.000000 17 C 4.102002 0.000000 18 C 4.321804 1.539715 0.000000 19 H 4.113374 2.154904 1.095216 0.000000 20 H 5.414169 2.137018 1.093151 1.757522 0.000000 21 C 5.228776 1.546203 2.556534 3.476817 2.678637 22 H 6.158025 2.157487 2.848282 3.730927 2.538974 23 H 5.333428 2.210044 2.776040 3.825989 2.909099 24 H 5.403402 2.183112 3.499939 4.310357 3.718084 25 C 4.782141 1.534082 2.510156 2.606488 2.796992 26 H 5.754091 2.141027 2.702993 2.841458 2.545572 27 H 5.120227 2.187405 3.476187 3.654199 3.764570 28 H 4.423667 2.179750 2.763486 2.409391 3.208138 29 O 3.157688 2.375664 3.662846 3.952443 4.482688 30 H 3.017203 3.049001 4.219176 4.229955 5.072279 31 C 3.174198 3.993552 4.912694 4.603466 5.773118 32 H 2.914143 4.713600 5.599533 5.330995 6.542641 33 O 2.804089 3.591051 4.132475 3.597511 5.008160 34 H 2.059300 3.915401 4.227712 3.657605 5.201735 35 C 4.652938 4.580417 5.658931 5.369367 6.337550 36 H 5.134795 4.985030 6.240778 6.109910 6.902119 37 H 5.173452 5.530124 6.473633 6.042177 7.154129 38 H 5.090676 4.146867 5.203523 4.915264 5.733539 21 22 23 24 25 21 C 0.000000 22 H 1.092099 0.000000 23 H 1.088932 1.762352 0.000000 24 H 1.091559 1.769292 1.772744 0.000000 25 C 2.500274 2.648716 3.470845 2.792010 0.000000 26 H 2.733901 2.427794 3.695192 3.181862 1.091657 27 H 2.711461 2.906776 3.762012 2.560060 1.090757 28 H 3.465871 3.679469 4.340855 3.776504 1.089654 29 O 2.972010 3.902317 3.478181 2.653846 2.814629 30 H 3.911772 4.729743 4.524602 3.605958 3.033166 31 C 5.104302 5.806679 5.779059 4.898927 3.619125 32 H 5.746216 6.561100 6.289837 5.480257 4.578362 33 O 4.969701 5.596127 5.606973 5.052577 3.254458 34 H 5.322933 6.034495 5.801136 5.487471 3.902289 35 C 5.514712 6.032569 6.365906 5.160294 3.754494 36 H 5.662966 6.216064 6.493578 5.107717 4.258534 37 H 6.555887 7.038965 7.407767 6.245492 4.632995 38 H 5.060458 5.407346 6.011782 4.784261 3.037366 26 27 28 29 30 26 H 0.000000 27 H 1.761698 0.000000 28 H 1.767286 1.783239 0.000000 29 O 3.844061 2.599122 3.090753 0.000000 30 H 4.117334 2.746515 2.959607 1.125279 0.000000 31 C 4.647488 3.419978 3.115228 2.529778 1.430421 32 H 5.639570 4.363182 4.131031 2.895977 1.879985 33 O 4.200753 3.462306 2.479262 2.909883 2.112126 34 H 4.842132 4.230518 3.166410 3.222240 2.556988 35 C 4.631079 3.244767 3.317918 3.290533 2.284793 36 H 5.132596 3.524640 4.063650 3.362211 2.478545 37 H 5.438456 4.209947 4.027207 4.311378 3.244824 38 H 3.767946 2.516961 2.624479 3.407611 2.623065 31 32 33 34 35 31 C 0.000000 32 H 1.090705 0.000000 33 O 1.330772 2.061623 0.000000 34 H 1.921614 2.194151 0.969251 0.000000 35 C 1.487742 2.234316 2.396860 3.226104 0.000000 36 H 2.132444 2.546688 3.293883 4.039710 1.089906 37 H 2.101918 2.609189 2.813142 3.549243 1.098623 38 H 2.147117 3.119787 2.596653 3.550014 1.089787 36 37 38 36 H 0.000000 37 H 1.769036 0.000000 38 H 1.789011 1.772067 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8862012 0.5449498 0.4516821 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.4536169463 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735185050 A.U. after 11 cycles Convg = 0.4525D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015163 -0.000022639 -0.000049943 2 6 -0.000006699 -0.000004383 0.000013154 3 6 -0.000018027 0.000013877 0.000016290 4 1 -0.000023182 -0.000006572 0.000000742 5 1 0.000001695 0.000002360 -0.000001685 6 6 -0.000001631 0.000001529 0.000009103 7 1 -0.000000191 0.000002093 0.000004659 8 1 -0.000004643 -0.000001526 0.000005727 9 6 0.000015637 0.000001370 0.000007164 10 1 -0.000008379 -0.000005861 -0.000003491 11 1 0.000016555 -0.000000425 0.000008720 12 1 0.000002660 0.000021737 -0.000006586 13 6 -0.000000009 0.000001720 0.000002810 14 1 -0.000000699 -0.000005610 -0.000029303 15 1 -0.000012238 0.000009931 0.000000397 16 1 -0.000006034 0.000018923 0.000003003 17 6 -0.000011166 -0.000002605 0.000005773 18 6 -0.000014908 0.000012717 0.000016894 19 1 -0.000007764 -0.000011479 0.000004229 20 1 -0.000003022 0.000001097 0.000017070 21 6 0.000014393 0.000015901 0.000017077 22 1 0.000032213 0.000003820 0.000013942 23 1 -0.000008009 -0.000019822 -0.000005674 24 1 -0.000014858 0.000029056 0.000009303 25 6 -0.000003818 -0.000006875 -0.000001199 26 1 -0.000004165 0.000001590 -0.000017179 27 1 -0.000007054 -0.000014675 0.000005725 28 1 0.000016940 0.000013669 0.000000688 29 8 -0.000066175 0.000002297 -0.000019447 30 1 0.000076651 0.000005379 0.000037463 31 6 -0.000021313 -0.000008783 -0.000024701 32 1 -0.000004100 0.000001809 0.000007880 33 8 0.000027649 -0.000005900 -0.000003164 34 1 0.000035054 -0.000027662 -0.000004408 35 6 -0.000003799 -0.000003174 -0.000024594 36 1 0.000011577 0.000015635 -0.000016621 37 1 -0.000011771 -0.000024592 -0.000022185 38 1 -0.000002530 -0.000003925 0.000022370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076651 RMS 0.000017054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221223 RMS 0.000030276 Search for a saddle point. Step number 36 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.03736 0.00032 0.00142 0.00182 0.00281 Eigenvalues --- 0.00462 0.00506 0.00576 0.00841 0.00982 Eigenvalues --- 0.01068 0.01310 0.01623 0.02326 0.02458 Eigenvalues --- 0.03447 0.03643 0.03830 0.03835 0.03935 Eigenvalues --- 0.04025 0.04242 0.04296 0.04358 0.04393 Eigenvalues --- 0.04442 0.04488 0.04574 0.04584 0.04662 Eigenvalues --- 0.04670 0.04742 0.04758 0.04804 0.05613 Eigenvalues --- 0.05812 0.06095 0.06460 0.06771 0.07081 Eigenvalues --- 0.07391 0.07890 0.08212 0.08653 0.10195 Eigenvalues --- 0.10413 0.10643 0.11715 0.11833 0.11899 Eigenvalues --- 0.12171 0.12312 0.12563 0.12703 0.13856 Eigenvalues --- 0.14215 0.14435 0.14532 0.14658 0.14911 Eigenvalues --- 0.15223 0.15420 0.15461 0.15768 0.17280 Eigenvalues --- 0.17468 0.18159 0.18287 0.18799 0.21000 Eigenvalues --- 0.22517 0.23684 0.24744 0.25927 0.26213 Eigenvalues --- 0.26281 0.26440 0.26920 0.27666 0.29380 Eigenvalues --- 0.30310 0.31553 0.32688 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33635 0.33660 0.33765 Eigenvalues --- 0.33830 0.33904 0.33919 0.34002 0.34012 Eigenvalues --- 0.34097 0.34220 0.34506 0.34670 0.34775 Eigenvalues --- 0.34967 0.38088 0.38290 0.38563 0.39032 Eigenvalues --- 0.44254 0.51930 0.543991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58302 -0.54251 0.16729 0.15527 -0.13912 D6 D12 D96 D100 D5 1 -0.12978 0.12591 0.12580 -0.12421 -0.11710 RFO step: Lambda0=1.892447794D-08 Lambda=-3.32348419D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03652187 RMS(Int)= 0.00057976 Iteration 2 RMS(Cart)= 0.00139809 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 -0.00006 0.00000 0.00360 0.00360 2.86885 R2 2.86347 0.00001 0.00000 0.00332 0.00332 2.86679 R3 2.45388 -0.00004 0.00000 -0.00236 -0.00236 2.45152 R4 2.91079 -0.00001 0.00000 0.00007 0.00007 2.91086 R5 2.92047 0.00000 0.00000 0.00016 0.00016 2.92063 R6 2.89998 -0.00002 0.00000 0.00008 0.00008 2.90005 R7 2.06943 0.00001 0.00000 -0.00003 -0.00003 2.06940 R8 2.06551 0.00000 0.00000 0.00005 0.00005 2.06556 R9 2.88692 0.00000 0.00000 -0.00007 -0.00007 2.88685 R10 2.06546 0.00000 0.00000 -0.00010 -0.00010 2.06537 R11 2.06719 0.00000 0.00000 -0.00012 -0.00012 2.06707 R12 2.88668 0.00000 0.00000 -0.00051 -0.00052 2.88616 R13 2.06385 0.00000 0.00000 -0.00027 -0.00027 2.06359 R14 2.05692 0.00000 0.00000 0.00006 0.00006 2.05698 R15 2.06261 0.00000 0.00000 -0.00004 -0.00004 2.06257 R16 2.06228 0.00000 0.00000 -0.00025 -0.00025 2.06203 R17 2.06013 0.00000 0.00000 -0.00007 -0.00007 2.06005 R18 2.06445 0.00001 0.00000 0.00099 0.00099 2.06544 R19 2.90964 -0.00001 0.00000 -0.00081 -0.00081 2.90883 R20 2.92190 -0.00001 0.00000 -0.00109 -0.00109 2.92081 R21 2.89899 -0.00001 0.00000 -0.00079 -0.00079 2.89820 R22 2.06966 0.00000 0.00000 -0.00010 -0.00010 2.06955 R23 2.06576 0.00000 0.00000 -0.00014 -0.00014 2.06562 R24 2.06377 0.00000 0.00000 -0.00016 -0.00016 2.06361 R25 2.05778 0.00000 0.00000 -0.00049 -0.00049 2.05729 R26 2.06275 0.00000 0.00000 0.00015 0.00015 2.06290 R27 2.06293 0.00000 0.00000 0.00006 0.00006 2.06299 R28 2.06123 0.00001 0.00000 -0.00015 -0.00015 2.06108 R29 2.05915 -0.00001 0.00000 -0.00013 -0.00013 2.05902 R30 2.12647 -0.00006 0.00000 0.00568 0.00568 2.13215 R31 2.70310 -0.00002 0.00000 -0.01095 -0.01094 2.69216 R32 2.06113 -0.00001 0.00000 -0.00022 -0.00022 2.06091 R33 2.51480 0.00003 0.00000 0.00106 0.00106 2.51585 R34 2.81142 0.00000 0.00000 0.00048 0.00048 2.81190 R35 1.83162 0.00004 0.00000 0.00046 0.00046 1.83208 R36 2.05962 0.00000 0.00000 0.00021 0.00021 2.05983 R37 2.07610 0.00000 0.00000 -0.00018 -0.00018 2.07592 R38 2.05940 0.00000 0.00000 -0.00043 -0.00043 2.05897 A1 2.17262 0.00001 0.00000 -0.00071 -0.00073 2.17190 A2 1.99892 -0.00001 0.00000 -0.00042 -0.00042 1.99850 A3 2.00667 0.00001 0.00000 -0.00094 -0.00094 2.00573 A4 1.89818 -0.00001 0.00000 0.00154 0.00154 1.89971 A5 1.90117 0.00002 0.00000 -0.00046 -0.00046 1.90071 A6 1.90686 -0.00003 0.00000 -0.00061 -0.00061 1.90625 A7 1.95221 0.00000 0.00000 -0.00051 -0.00051 1.95170 A8 1.91371 0.00001 0.00000 0.00071 0.00071 1.91442 A9 1.89129 0.00001 0.00000 -0.00070 -0.00070 1.89059 A10 1.89787 -0.00001 0.00000 0.00065 0.00065 1.89852 A11 1.87375 0.00000 0.00000 -0.00066 -0.00065 1.87310 A12 1.98741 0.00001 0.00000 0.00041 0.00040 1.98781 A13 1.86464 0.00001 0.00000 -0.00008 -0.00008 1.86456 A14 1.89839 0.00000 0.00000 -0.00083 -0.00083 1.89756 A15 1.93756 0.00000 0.00000 0.00050 0.00050 1.93806 A16 1.90849 0.00001 0.00000 0.00035 0.00035 1.90884 A17 1.93725 0.00000 0.00000 0.00034 0.00035 1.93760 A18 1.91498 -0.00001 0.00000 -0.00235 -0.00236 1.91261 A19 1.85441 0.00000 0.00000 0.00046 0.00046 1.85487 A20 1.90983 0.00000 0.00000 0.00109 0.00110 1.91093 A21 1.93775 0.00001 0.00000 0.00024 0.00024 1.93799 A22 1.89587 0.00000 0.00000 0.00022 0.00022 1.89609 A23 1.96392 0.00000 0.00000 -0.00092 -0.00092 1.96300 A24 1.92953 0.00000 0.00000 0.00102 0.00102 1.93055 A25 1.88310 0.00000 0.00000 -0.00062 -0.00062 1.88248 A26 1.89135 0.00000 0.00000 -0.00002 -0.00002 1.89134 A27 1.89822 0.00000 0.00000 0.00031 0.00031 1.89853 A28 1.88900 0.00000 0.00000 0.00137 0.00137 1.89037 A29 1.95939 0.00000 0.00000 0.00022 0.00022 1.95960 A30 1.95522 -0.00003 0.00000 0.00119 0.00119 1.95641 A31 1.87981 0.00000 0.00000 -0.00199 -0.00199 1.87782 A32 1.86058 0.00002 0.00000 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0.00000 0.00000 -0.00083 -0.00083 1.89775 A52 1.88617 -0.00001 0.00000 0.00017 0.00017 1.88634 A53 1.95088 0.00000 0.00000 -0.00030 -0.00030 1.95058 A54 1.94131 -0.00001 0.00000 0.00000 0.00000 1.94130 A55 1.87887 0.00000 0.00000 -0.00139 -0.00139 1.87748 A56 1.88897 0.00001 0.00000 0.00053 0.00053 1.88949 A57 1.91531 0.00001 0.00000 0.00095 0.00095 1.91627 A58 1.97444 -0.00022 0.00000 -0.00576 -0.00576 1.96868 A59 1.66664 -0.00001 0.00000 0.00186 0.00186 1.66849 A60 1.74077 -0.00003 0.00000 -0.00800 -0.00800 1.73277 A61 1.79850 0.00001 0.00000 0.00919 0.00918 1.80769 A62 2.03115 -0.00003 0.00000 -0.00170 -0.00169 2.02946 A63 2.08251 0.00001 0.00000 -0.00237 -0.00241 2.08009 A64 2.03156 0.00003 0.00000 0.00214 0.00217 2.03373 A65 1.96139 0.00000 0.00000 -0.00296 -0.00296 1.95843 A66 1.93199 0.00000 0.00000 -0.00038 -0.00038 1.93161 A67 1.88096 0.00000 0.00000 0.00053 0.00052 1.88148 A68 1.95290 -0.00001 0.00000 -0.00018 -0.00018 1.95273 A69 1.88258 0.00000 0.00000 -0.00162 -0.00162 1.88096 A70 1.92549 0.00000 0.00000 0.00025 0.00025 1.92575 A71 1.88744 0.00000 0.00000 0.00139 0.00139 1.88883 A72 3.26308 0.00020 0.00000 0.01273 0.01273 3.27581 A73 3.58978 -0.00001 0.00000 0.06865 0.06865 3.65842 D1 0.68013 0.00000 0.00000 -0.00936 -0.00936 0.67077 D2 -1.45169 -0.00001 0.00000 -0.00940 -0.00940 -1.46109 D3 2.76849 -0.00001 0.00000 -0.00794 -0.00794 2.76055 D4 -2.96386 0.00004 0.00000 -0.01422 -0.01422 -2.97808 D5 1.18750 0.00003 0.00000 -0.01426 -0.01426 1.17324 D6 -0.87551 0.00002 0.00000 -0.01280 -0.01280 -0.88831 D7 -0.68300 0.00000 0.00000 0.00397 0.00397 -0.67903 D8 1.44792 0.00001 0.00000 0.00389 0.00389 1.45181 D9 -2.76690 0.00000 0.00000 0.00285 0.00285 -2.76405 D10 2.96296 -0.00003 0.00000 0.00871 0.00871 2.97167 D11 -1.18930 -0.00002 0.00000 0.00864 0.00864 -1.18067 D12 0.87906 -0.00003 0.00000 0.00759 0.00759 0.88665 D13 1.78502 -0.00018 0.00000 -0.00702 -0.00702 1.77800 D14 -1.80980 -0.00014 0.00000 -0.01135 -0.01136 -1.82115 D15 1.30890 -0.00002 0.00000 0.00433 0.00433 1.31323 D16 -2.96288 -0.00002 0.00000 0.00422 0.00422 -2.95866 D17 -0.81072 -0.00001 0.00000 0.00464 0.00465 -0.80607 D18 -2.87373 0.00001 0.00000 0.00446 0.00446 -2.86928 D19 -0.86233 0.00001 0.00000 0.00434 0.00434 -0.85799 D20 1.28983 0.00001 0.00000 0.00477 0.00477 1.29460 D21 -0.77518 0.00002 0.00000 0.00373 0.00372 -0.77146 D22 1.23622 0.00002 0.00000 0.00361 0.00361 1.23984 D23 -2.89480 0.00003 0.00000 0.00404 0.00404 -2.89076 D24 -3.02364 0.00002 0.00000 0.01467 0.01466 -3.00897 D25 1.17576 0.00002 0.00000 0.01587 0.01587 1.19163 D26 -0.95049 0.00002 0.00000 0.01538 0.01538 -0.93511 D27 1.16075 0.00001 0.00000 0.01337 0.01337 1.17412 D28 -0.92303 0.00001 0.00000 0.01457 0.01458 -0.90846 D29 -3.04929 0.00001 0.00000 0.01408 0.01408 -3.03520 D30 -0.95086 0.00000 0.00000 0.01327 0.01327 -0.93758 D31 -3.03464 0.00000 0.00000 0.01448 0.01448 -3.02016 D32 1.12229 0.00000 0.00000 0.01398 0.01398 1.13628 D33 3.12388 0.00000 0.00000 -0.04905 -0.04905 3.07483 D34 1.05146 0.00000 0.00000 -0.04761 -0.04761 1.00385 D35 -1.11300 0.00001 0.00000 -0.05120 -0.05120 -1.16420 D36 -1.08056 -0.00002 0.00000 -0.04711 -0.04712 -1.12768 D37 3.13021 -0.00002 0.00000 -0.04568 -0.04568 3.08453 D38 0.96575 -0.00001 0.00000 -0.04926 -0.04927 0.91648 D39 1.05469 -0.00001 0.00000 -0.04774 -0.04775 1.00695 D40 -1.01772 -0.00001 0.00000 -0.04631 -0.04631 -1.06403 D41 3.10100 0.00000 0.00000 -0.04989 -0.04989 3.05111 D42 3.12004 0.00000 0.00000 0.00344 0.00343 3.12347 D43 -1.12285 0.00000 0.00000 0.00441 0.00441 -1.11844 D44 1.02529 0.00001 0.00000 0.00332 0.00332 1.02860 D45 1.00070 0.00001 0.00000 0.00293 0.00293 1.00363 D46 3.04100 0.00001 0.00000 0.00390 0.00391 3.04490 D47 -1.09405 0.00001 0.00000 0.00282 0.00281 -1.09124 D48 -1.04611 0.00000 0.00000 0.00324 0.00324 -1.04287 D49 0.99418 0.00000 0.00000 0.00422 0.00422 0.99840 D50 -3.14086 0.00001 0.00000 0.00313 0.00313 -3.13774 D51 -1.03129 0.00001 0.00000 -0.00951 -0.00951 -1.04079 D52 1.08724 0.00000 0.00000 -0.01166 -0.01166 1.07558 D53 3.13586 0.00000 0.00000 -0.01112 -0.01112 3.12474 D54 -3.12522 0.00000 0.00000 -0.00916 -0.00916 -3.13438 D55 -1.00669 0.00000 0.00000 -0.01132 -0.01132 -1.01801 D56 1.04192 0.00000 0.00000 -0.01078 -0.01077 1.03115 D57 1.11656 0.00000 0.00000 -0.01054 -0.01054 1.10602 D58 -3.04810 0.00000 0.00000 -0.01269 -0.01269 -3.06079 D59 -0.99948 0.00000 0.00000 -0.01215 -0.01215 -1.01163 D60 0.81895 -0.00001 0.00000 0.00646 0.00646 0.82541 D61 -1.30337 -0.00001 0.00000 0.00856 0.00856 -1.29481 D62 2.97007 0.00000 0.00000 0.00820 0.00820 2.97827 D63 -1.28125 0.00000 0.00000 0.00847 0.00847 -1.27278 D64 2.87962 0.00000 0.00000 0.01057 0.01057 2.89019 D65 0.86987 0.00000 0.00000 0.01021 0.01021 0.88008 D66 2.90130 0.00001 0.00000 0.00811 0.00811 2.90942 D67 0.77898 0.00001 0.00000 0.01022 0.01022 0.78920 D68 -1.23076 0.00001 0.00000 0.00986 0.00985 -1.22090 D69 2.99242 0.00003 0.00000 0.05466 0.05467 3.04708 D70 -1.20680 0.00003 0.00000 0.05560 0.05560 -1.15120 D71 0.92362 0.00003 0.00000 0.05472 0.05473 0.97835 D72 -1.19554 0.00002 0.00000 0.05345 0.05345 -1.14209 D73 0.88843 0.00002 0.00000 0.05439 0.05439 0.94282 D74 3.01885 0.00002 0.00000 0.05351 0.05351 3.07236 D75 0.91497 0.00001 0.00000 0.05445 0.05444 0.96942 D76 2.99894 0.00001 0.00000 0.05538 0.05538 3.05432 D77 -1.15382 0.00001 0.00000 0.05450 0.05450 -1.09932 D78 3.09479 0.00002 0.00000 0.04853 0.04852 -3.13988 D79 -1.12400 0.00001 0.00000 0.04675 0.04675 -1.07724 D80 1.02362 0.00002 0.00000 0.04778 0.04777 1.07140 D81 1.02132 0.00002 0.00000 0.04805 0.04805 1.06937 D82 3.08572 0.00001 0.00000 0.04628 0.04628 3.13200 D83 -1.04984 0.00002 0.00000 0.04730 0.04730 -1.00254 D84 -1.11466 0.00001 0.00000 0.04667 0.04667 -1.06800 D85 0.94974 0.00001 0.00000 0.04490 0.04490 0.99463 D86 3.09736 0.00001 0.00000 0.04592 0.04592 -3.13991 D87 -1.91775 -0.00004 0.00000 -0.01805 -0.01800 -1.93575 D88 0.12638 -0.00009 0.00000 -0.02359 -0.02357 0.10281 D89 2.19697 -0.00005 0.00000 -0.02626 -0.02634 2.17063 D90 -1.56165 0.00003 0.00000 0.00888 0.00888 -1.55277 D91 0.20387 -0.00001 0.00000 0.00624 0.00625 0.21012 D92 2.80286 0.00001 0.00000 0.00204 0.00204 2.80490 D93 0.94702 -0.00001 0.00000 -0.02623 -0.02625 0.92077 D94 3.00193 -0.00001 0.00000 -0.02809 -0.02810 2.97382 D95 -1.20845 -0.00001 0.00000 -0.02615 -0.02617 -1.23461 D96 -0.86903 -0.00001 0.00000 -0.03343 -0.03342 -0.90245 D97 1.18588 -0.00001 0.00000 -0.03528 -0.03527 1.15061 D98 -3.02449 -0.00001 0.00000 -0.03335 -0.03334 -3.05783 D99 2.83184 -0.00002 0.00000 -0.02938 -0.02937 2.80247 D100 -1.39644 -0.00002 0.00000 -0.03123 -0.03123 -1.42767 D101 0.67637 -0.00002 0.00000 -0.02930 -0.02929 0.64708 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.170699 0.001800 NO RMS Displacement 0.036978 0.001200 NO Predicted change in Energy=-1.807051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.267536 -0.123329 -0.265726 2 6 0 2.391948 -1.139671 -0.179355 3 6 0 3.464206 -0.613940 0.793566 4 1 0 3.097113 -0.729684 1.818769 5 1 0 4.338667 -1.262348 0.695410 6 6 0 3.838872 0.849968 0.569228 7 1 0 4.587266 1.149763 1.307168 8 1 0 4.302091 0.990464 -0.411686 9 6 0 2.965763 -1.373071 -1.595310 10 1 0 3.677948 -2.199709 -1.551364 11 1 0 3.490365 -0.500632 -1.980652 12 1 0 2.170281 -1.641204 -2.292884 13 6 0 1.831130 -2.470662 0.339368 14 1 0 2.635339 -3.208122 0.330795 15 1 0 1.026682 -2.853121 -0.289106 16 1 0 1.490013 -2.397254 1.375161 17 6 0 1.468626 1.380318 -0.270157 18 6 0 2.596271 1.725221 0.719214 19 1 0 2.209122 1.620675 1.738313 20 1 0 2.841030 2.781397 0.579912 21 6 0 1.802509 1.836805 -1.708596 22 1 0 1.850246 2.927675 -1.723295 23 1 0 2.759142 1.456590 -2.062851 24 1 0 1.020794 1.519122 -2.401183 25 6 0 0.171494 2.069965 0.170247 26 1 0 0.340013 3.148491 0.157464 27 1 0 -0.651650 1.857196 -0.512936 28 1 0 -0.105367 1.779664 1.183299 29 8 0 0.216955 -0.536198 -0.905084 30 1 0 -0.621615 -0.843650 -0.215667 31 6 0 -1.369544 -1.103596 0.968647 32 1 0 -1.380047 -2.187875 0.851990 33 8 0 -0.520115 -0.615963 1.870384 34 1 0 0.113253 -1.283426 2.175759 35 6 0 -2.629255 -0.339331 0.760911 36 1 0 -3.083163 -0.598291 -0.195666 37 1 0 -3.331893 -0.627906 1.554505 38 1 0 -2.466849 0.736196 0.824176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.518129 0.000000 3 C 2.487600 1.540359 0.000000 4 H 2.839038 2.158204 1.095077 0.000000 5 H 3.413647 2.137750 1.093046 1.757021 0.000000 6 C 2.873364 2.571503 1.527654 2.146359 2.174303 7 H 3.887848 3.502953 2.153067 2.452471 2.500865 8 H 3.235794 2.870557 2.174580 3.063627 2.510410 9 C 2.492715 1.545532 2.555671 3.476656 2.672924 10 H 3.431371 2.158677 2.838847 3.722384 2.522536 11 H 2.832719 2.204442 2.776655 3.826580 2.908803 12 H 2.688543 2.183501 3.500812 4.312259 3.711513 13 C 2.488725 1.534642 2.514090 2.611961 2.806159 14 H 3.426758 2.144290 2.762419 2.927449 2.611572 15 H 2.740497 2.193606 3.482475 3.638517 3.803823 16 H 2.812960 2.193518 2.723214 2.358038 3.140844 17 C 1.517040 2.685352 3.015113 3.386397 4.019096 18 C 2.480480 3.009449 2.496099 2.736133 3.458623 19 H 2.818564 3.366064 2.731535 2.513799 3.732884 20 H 3.410047 4.019072 3.458657 3.732029 4.313714 21 C 2.492026 3.397856 3.876622 4.550293 4.670769 22 H 3.431133 4.384118 4.634921 5.241866 5.440465 23 H 2.819696 3.228461 3.597684 4.467773 4.182765 24 H 2.705311 3.726361 4.552652 5.213082 5.322945 25 C 2.490365 3.918470 4.293463 4.372060 5.361477 26 H 3.426980 4.765734 4.931642 5.040017 5.977802 27 H 2.768911 4.284388 4.975312 5.116837 6.007904 28 H 2.757883 4.076264 4.315447 4.117830 5.407523 29 O 1.297290 2.370961 3.665527 3.968894 4.480779 30 H 2.022439 3.028285 4.214884 4.240383 5.060609 31 C 3.072262 3.932942 4.861641 4.562186 5.716951 32 H 3.538551 4.048500 5.093866 4.806864 5.795240 33 O 2.828667 3.599419 4.127270 3.619383 5.040450 34 H 2.939225 3.280195 3.686129 3.055730 4.477275 35 C 4.035545 5.170795 6.099732 5.836328 7.029095 36 H 4.377109 5.501836 6.621696 6.501617 7.504568 37 H 4.972182 6.002544 6.838581 6.435240 7.744550 38 H 3.984006 5.304137 6.082863 5.839152 7.094068 6 7 8 9 10 6 C 0.000000 7 H 1.092944 0.000000 8 H 1.093848 1.749618 0.000000 9 C 3.223266 4.173529 2.961931 0.000000 10 H 3.717975 4.496335 3.444652 1.092002 0.000000 11 H 2.906452 3.838849 2.311692 1.088506 1.762481 12 H 4.145095 5.156713 3.874170 1.091465 1.770548 13 C 3.887215 4.651924 4.318463 2.497014 2.656882 14 H 4.239509 4.873857 4.577933 2.680759 2.376227 15 H 4.728426 5.590074 5.051383 2.767084 3.008231 16 H 4.087923 4.709450 4.751551 3.471381 3.659322 17 C 2.569806 3.502432 2.863659 3.402735 4.397635 18 C 1.527292 2.154276 2.174540 3.884966 4.661612 19 H 2.148682 2.462359 3.065972 4.544014 5.251168 20 H 2.173988 2.498094 2.515037 4.691137 5.482171 21 C 3.210779 4.161939 2.940439 3.416035 4.453700 22 H 3.677929 4.453758 3.388901 4.444905 5.446111 23 H 2.908891 3.846195 2.307447 2.875460 3.804517 24 H 4.148816 5.158297 3.873563 3.577306 4.648911 25 C 3.885517 4.651710 4.308806 4.772802 5.786993 26 H 4.206515 4.832794 4.547426 5.514645 6.531857 27 H 4.727618 5.591018 5.030013 4.969089 6.023474 28 H 4.098590 4.736341 4.753158 5.205022 6.134107 29 O 4.148895 5.180361 4.388904 2.955117 3.894024 30 H 4.835322 5.781450 5.257878 3.879817 4.702045 31 C 5.577055 6.377759 6.201440 5.043946 5.747095 32 H 6.045292 6.852433 6.632150 5.053637 5.599962 33 O 4.779407 5.433263 5.571546 4.973490 5.642726 34 H 4.583944 5.166396 5.423265 4.729250 5.238136 35 C 6.579349 7.388773 7.154502 6.158297 6.970541 36 H 7.113162 8.009350 7.557300 6.256900 7.079201 37 H 7.387473 8.119998 8.047531 7.080755 7.826549 38 H 6.311898 7.082716 6.885533 6.310008 7.212577 11 12 13 14 15 11 H 0.000000 12 H 1.772291 0.000000 13 C 3.466493 2.780607 0.000000 14 H 3.661196 3.091148 1.091180 0.000000 15 H 3.803323 2.606086 1.090134 1.760136 0.000000 16 H 4.342818 3.806433 1.092985 1.749280 1.786694 17 C 3.248261 3.703153 3.915734 4.772436 4.256486 18 C 3.611523 4.537292 4.281957 4.948765 4.943838 19 H 4.469030 5.185741 4.340387 5.047777 5.052073 20 H 4.213056 5.316227 5.353680 5.998226 5.982879 21 C 2.895943 3.545870 4.769617 5.504908 4.961074 22 H 3.809135 4.615356 5.779012 6.517949 6.012715 23 H 2.090972 3.161646 4.696293 5.244465 4.972041 24 H 3.217924 3.364627 4.907713 5.693619 4.855658 25 C 4.716911 4.882104 4.837384 5.827050 5.017881 26 H 5.273743 5.682893 5.816476 6.760555 6.057250 27 H 4.986967 4.834286 5.061716 6.097018 5.005395 28 H 5.304680 5.381892 4.746315 5.754672 4.991213 29 O 3.445770 2.638657 2.810048 3.809876 2.530457 30 H 4.487897 3.570099 2.995194 4.061662 2.600047 31 C 5.716700 4.843240 3.536832 4.568914 3.222527 32 H 5.881460 4.774297 3.264109 4.175628 2.745359 33 O 5.561271 5.061833 3.363372 4.364232 3.472874 34 H 5.412338 4.932356 2.780820 3.670050 3.061675 35 C 6.707603 5.835759 4.961381 6.010899 4.559336 36 H 6.812267 5.751927 5.286049 6.307903 4.688690 37 H 7.684839 6.789927 5.615080 6.615349 5.229499 38 H 6.699643 6.072156 5.384385 6.467874 5.131019 16 17 18 19 20 16 H 0.000000 17 C 4.120385 0.000000 18 C 4.318434 1.539284 0.000000 19 H 4.097895 2.154079 1.095161 0.000000 20 H 5.410739 2.137553 1.093078 1.757406 0.000000 21 C 5.247329 1.545628 2.556711 3.477532 2.684781 22 H 6.171309 2.156747 2.822817 3.717495 2.511536 23 H 5.318151 2.210204 2.799745 3.844254 2.957366 24 H 5.460673 2.181993 3.501640 4.307884 3.713964 25 C 4.811066 1.533663 2.509932 2.610100 2.792917 26 H 5.793149 2.140809 2.726163 2.885632 2.562871 27 H 5.123668 2.186761 3.476292 3.648024 3.774557 28 H 4.475342 2.179327 2.741750 2.385410 3.169985 29 O 3.206824 2.375467 3.662445 3.950744 4.483015 30 H 3.066495 3.052558 4.222309 4.231313 5.075808 31 C 3.164787 3.969845 4.877716 4.562991 5.742232 32 H 2.924858 4.701718 5.580418 5.307802 6.525733 33 O 2.731091 3.538664 4.064259 3.531109 4.950220 34 H 1.943460 3.862003 4.163995 3.608022 5.148813 35 C 4.645505 4.562118 5.618740 5.311010 6.300454 36 H 5.159235 4.963791 6.204167 6.055771 6.864392 37 H 5.139410 5.514285 6.432578 5.982704 7.118860 38 H 5.077288 4.135266 5.159882 4.845891 5.693514 21 22 23 24 25 21 C 0.000000 22 H 1.092013 0.000000 23 H 1.088671 1.762237 0.000000 24 H 1.091640 1.769616 1.772070 0.000000 25 C 2.498925 2.671961 3.472589 2.763511 0.000000 26 H 2.709538 2.422151 3.693848 3.108856 1.091687 27 H 2.730003 2.978317 3.767787 2.544964 1.090676 28 H 3.465013 3.686548 4.341345 3.766250 1.089588 29 O 2.964921 3.916060 3.431376 2.666236 2.819661 30 H 3.910250 4.754569 4.486949 3.613404 3.044192 31 C 5.086797 5.819342 5.726306 4.893682 3.617144 32 H 5.734398 6.575388 6.237893 5.485345 4.582713 33 O 4.921357 5.575886 5.524431 5.017896 3.253152 34 H 5.260954 5.996093 5.698616 5.443005 3.907774 35 C 5.520377 6.075403 6.343010 5.174509 3.741361 36 H 5.664666 6.253367 6.468496 5.117637 4.224485 37 H 6.563895 7.088067 7.384517 6.261237 4.633400 38 H 5.084653 5.470785 6.013724 4.814517 3.027774 26 27 28 29 30 26 H 0.000000 27 H 1.760759 0.000000 28 H 1.767594 1.783717 0.000000 29 O 3.836807 2.576158 3.135036 0.000000 30 H 4.123245 2.717323 3.017515 1.128283 0.000000 31 C 4.654121 3.387735 3.155535 2.519878 1.424630 32 H 5.649582 4.330841 4.180424 2.892362 1.876713 33 O 4.224338 3.437155 2.526486 2.872779 2.100894 34 H 4.875123 4.204481 3.227273 3.171859 2.540148 35 C 4.620130 3.218437 3.322432 3.303817 2.288812 36 H 5.087358 3.470206 4.052589 3.376079 2.473827 37 H 5.449384 4.199256 4.042852 4.318832 3.244328 38 H 3.760605 2.517828 2.606605 3.436878 2.642362 31 32 33 34 35 31 C 0.000000 32 H 1.090588 0.000000 33 O 1.331332 2.060951 0.000000 34 H 1.920455 2.190968 0.969493 0.000000 35 C 1.487994 2.232920 2.399151 3.227144 0.000000 36 H 2.132474 2.554401 3.292126 4.038582 1.090015 37 H 2.102457 2.595523 2.829491 3.561559 1.098530 38 H 2.147041 3.119632 2.590880 3.544373 1.089558 36 37 38 36 H 0.000000 37 H 1.768006 0.000000 38 H 1.789071 1.772697 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8849468 0.5535913 0.4565625 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1083.2416502401 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01342 SCF Done: E(RB3LYP) = -638.735016781 A.U. after 12 cycles Convg = 0.2402D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231676 0.000163969 -0.000085669 2 6 0.000072106 0.000063428 -0.000145915 3 6 0.000077102 -0.000109848 -0.000073755 4 1 0.000260010 -0.000039803 -0.000016347 5 1 -0.000024807 -0.000024581 0.000040812 6 6 -0.000014512 -0.000030017 0.000003490 7 1 -0.000021832 -0.000046380 0.000039935 8 1 0.000059977 0.000036993 0.000029676 9 6 -0.000049056 0.000077904 -0.000057914 10 1 0.000039233 0.000049240 -0.000014577 11 1 -0.000040286 0.000025233 -0.000023497 12 1 0.000018418 -0.000045810 0.000015037 13 6 0.000131282 -0.000106934 -0.000241834 14 1 -0.000013520 0.000032670 0.000235255 15 1 0.000093114 -0.000084502 -0.000062128 16 1 0.000321587 -0.000380398 -0.000221310 17 6 0.000064596 -0.000013169 0.000043613 18 6 0.000046642 -0.000028290 -0.000024836 19 1 0.000036764 0.000060690 0.000019998 20 1 0.000010610 -0.000020204 -0.000060429 21 6 -0.000033070 -0.000027889 -0.000103944 22 1 -0.000121085 0.000027921 0.000001549 23 1 0.000020359 0.000080609 0.000060060 24 1 0.000104690 -0.000095705 -0.000023727 25 6 -0.000058521 -0.000066082 -0.000048287 26 1 0.000020216 -0.000015343 0.000196808 27 1 0.000027105 0.000095793 -0.000007944 28 1 -0.000206121 -0.000154076 0.000089668 29 8 0.000106182 -0.000101074 0.000109031 30 1 -0.000223475 0.000098826 0.000017558 31 6 0.000186325 -0.000017452 0.000174350 32 1 0.000074028 -0.000065496 -0.000023448 33 8 -0.000622948 0.000330599 0.000044736 34 1 -0.000509798 0.000243386 0.000099276 35 6 -0.000061278 -0.000007717 0.000088243 36 1 -0.000019913 0.000016402 -0.000011754 37 1 0.000030710 0.000052945 0.000019025 38 1 -0.000012511 0.000024165 -0.000080806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622948 RMS 0.000130491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003881416 RMS 0.000503373 Search for a saddle point. Step number 37 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.03742 0.00030 0.00151 0.00191 0.00243 Eigenvalues --- 0.00388 0.00502 0.00578 0.00918 0.00949 Eigenvalues --- 0.01085 0.01319 0.01579 0.02329 0.02462 Eigenvalues --- 0.03560 0.03737 0.03832 0.03835 0.03935 Eigenvalues --- 0.04025 0.04246 0.04305 0.04359 0.04395 Eigenvalues --- 0.04467 0.04494 0.04575 0.04584 0.04662 Eigenvalues --- 0.04673 0.04746 0.04770 0.04809 0.05627 Eigenvalues --- 0.05813 0.06125 0.06462 0.06772 0.07081 Eigenvalues --- 0.07391 0.07888 0.08216 0.08656 0.10197 Eigenvalues --- 0.10431 0.10719 0.11721 0.11834 0.11899 Eigenvalues --- 0.12173 0.12312 0.12564 0.12716 0.13869 Eigenvalues --- 0.14222 0.14437 0.14533 0.14660 0.14937 Eigenvalues --- 0.15226 0.15425 0.15467 0.15856 0.17285 Eigenvalues --- 0.17486 0.18161 0.18295 0.18832 0.21003 Eigenvalues --- 0.22533 0.23757 0.25504 0.25939 0.26233 Eigenvalues --- 0.26287 0.26602 0.27101 0.27670 0.29512 Eigenvalues --- 0.30402 0.31572 0.32689 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33637 0.33660 0.33770 Eigenvalues --- 0.33842 0.33906 0.33920 0.34004 0.34018 Eigenvalues --- 0.34114 0.34221 0.34507 0.34671 0.34787 Eigenvalues --- 0.34968 0.38162 0.38335 0.38684 0.39140 Eigenvalues --- 0.44274 0.51942 0.544361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58577 -0.54416 0.16782 0.15249 -0.14024 D96 D100 D6 D12 D5 1 0.12648 -0.12482 -0.12401 0.12074 -0.11057 RFO step: Lambda0=3.286404950D-06 Lambda=-3.48243508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03534995 RMS(Int)= 0.00045276 Iteration 2 RMS(Cart)= 0.00121816 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86885 0.00104 0.00000 -0.00144 -0.00144 2.86741 R2 2.86679 -0.00022 0.00000 -0.00261 -0.00261 2.86418 R3 2.45152 0.00041 0.00000 0.00185 0.00185 2.45337 R4 2.91086 0.00009 0.00000 0.00007 0.00007 2.91093 R5 2.92063 0.00003 0.00000 0.00022 0.00022 2.92085 R6 2.90005 0.00018 0.00000 -0.00005 -0.00005 2.90000 R7 2.06940 -0.00010 0.00000 -0.00003 -0.00003 2.06936 R8 2.06556 -0.00001 0.00000 0.00003 0.00003 2.06559 R9 2.88685 0.00002 0.00000 0.00023 0.00023 2.88708 R10 2.06537 0.00000 0.00000 0.00005 0.00005 2.06542 R11 2.06707 0.00001 0.00000 0.00008 0.00008 2.06715 R12 2.88616 -0.00003 0.00000 0.00019 0.00019 2.88635 R13 2.06359 -0.00001 0.00000 0.00015 0.00015 2.06373 R14 2.05698 0.00000 0.00000 0.00007 0.00007 2.05705 R15 2.06257 -0.00001 0.00000 -0.00006 -0.00006 2.06251 R16 2.06203 -0.00003 0.00000 0.00015 0.00015 2.06218 R17 2.06005 -0.00001 0.00000 0.00012 0.00012 2.06018 R18 2.06544 -0.00033 0.00000 -0.00077 -0.00077 2.06467 R19 2.90883 0.00010 0.00000 0.00035 0.00035 2.90918 R20 2.92081 0.00007 0.00000 0.00033 0.00033 2.92115 R21 2.89820 0.00018 0.00000 0.00067 0.00067 2.89887 R22 2.06955 -0.00001 0.00000 0.00019 0.00019 2.06975 R23 2.06562 -0.00001 0.00000 -0.00002 -0.00002 2.06560 R24 2.06361 0.00002 0.00000 0.00022 0.00022 2.06383 R25 2.05729 -0.00003 0.00000 0.00011 0.00011 2.05740 R26 2.06290 -0.00002 0.00000 -0.00013 -0.00013 2.06277 R27 2.06299 -0.00001 0.00000 0.00006 0.00006 2.06305 R28 2.06108 -0.00003 0.00000 0.00011 0.00011 2.06119 R29 2.05902 0.00017 0.00000 0.00012 0.00012 2.05915 R30 2.13215 0.00090 0.00000 -0.00400 -0.00400 2.12814 R31 2.69216 0.00071 0.00000 0.00823 0.00823 2.70039 R32 2.06091 0.00006 0.00000 0.00022 0.00022 2.06113 R33 2.51585 -0.00040 0.00000 -0.00111 -0.00111 2.51474 R34 2.81190 0.00006 0.00000 -0.00011 -0.00011 2.81179 R35 1.83208 -0.00047 0.00000 -0.00034 -0.00034 1.83174 R36 2.05983 0.00001 0.00000 -0.00008 -0.00008 2.05975 R37 2.07592 -0.00002 0.00000 0.00004 0.00004 2.07596 R38 2.05897 0.00002 0.00000 0.00030 0.00030 2.05927 A1 2.17190 -0.00021 0.00000 0.00025 0.00025 2.17214 A2 1.99850 0.00022 0.00000 -0.00029 -0.00029 1.99821 A3 2.00573 -0.00015 0.00000 0.00005 0.00006 2.00579 A4 1.89971 0.00002 0.00000 -0.00037 -0.00037 1.89934 A5 1.90071 -0.00031 0.00000 0.00042 0.00042 1.90114 A6 1.90625 0.00058 0.00000 0.00031 0.00031 1.90655 A7 1.95170 0.00006 0.00000 -0.00053 -0.00053 1.95118 A8 1.91442 -0.00009 0.00000 -0.00024 -0.00024 1.91419 A9 1.89059 -0.00025 0.00000 0.00043 0.00043 1.89102 A10 1.89852 0.00007 0.00000 0.00014 0.00014 1.89867 A11 1.87310 0.00008 0.00000 -0.00016 -0.00016 1.87293 A12 1.98781 -0.00009 0.00000 -0.00009 -0.00010 1.98772 A13 1.86456 -0.00008 0.00000 -0.00025 -0.00025 1.86431 A14 1.89756 0.00010 0.00000 0.00102 0.00102 1.89858 A15 1.93806 -0.00008 0.00000 -0.00068 -0.00068 1.93738 A16 1.90884 -0.00012 0.00000 0.00005 0.00005 1.90889 A17 1.93760 -0.00004 0.00000 -0.00042 -0.00042 1.93718 A18 1.91261 0.00024 0.00000 0.00116 0.00115 1.91377 A19 1.85487 0.00003 0.00000 -0.00025 -0.00025 1.85462 A20 1.91093 0.00003 0.00000 -0.00019 -0.00019 1.91074 A21 1.93799 -0.00016 0.00000 -0.00038 -0.00038 1.93761 A22 1.89609 0.00003 0.00000 -0.00036 -0.00036 1.89573 A23 1.96300 0.00000 0.00000 0.00044 0.00044 1.96344 A24 1.93055 -0.00001 0.00000 -0.00013 -0.00013 1.93042 A25 1.88248 -0.00001 0.00000 -0.00007 -0.00007 1.88241 A26 1.89134 -0.00001 0.00000 -0.00001 -0.00001 1.89132 A27 1.89853 0.00000 0.00000 0.00011 0.00011 1.89864 A28 1.89037 -0.00003 0.00000 -0.00079 -0.00079 1.88958 A29 1.95960 0.00002 0.00000 -0.00024 -0.00024 1.95937 A30 1.95641 0.00038 0.00000 -0.00070 -0.00070 1.95571 A31 1.87782 -0.00002 0.00000 0.00119 0.00119 1.87901 A32 1.85757 -0.00033 0.00000 0.00195 0.00195 1.85951 A33 1.91729 -0.00006 0.00000 -0.00119 -0.00119 1.91610 A34 1.89370 0.00009 0.00000 -0.00047 -0.00047 1.89323 A35 1.90084 0.00010 0.00000 0.00158 0.00158 1.90242 A36 1.91002 -0.00027 0.00000 -0.00088 -0.00088 1.90914 A37 1.95384 -0.00009 0.00000 0.00021 0.00021 1.95405 A38 1.91162 0.00005 0.00000 -0.00062 -0.00062 1.91101 A39 1.89351 0.00012 0.00000 0.00016 0.00016 1.89367 A40 1.98722 -0.00003 0.00000 0.00045 0.00044 1.98767 A41 1.90106 0.00002 0.00000 -0.00008 -0.00008 1.90098 A42 1.93803 -0.00001 0.00000 0.00000 0.00000 1.93803 A43 1.89415 0.00006 0.00000 -0.00030 -0.00030 1.89385 A44 1.87405 -0.00003 0.00000 -0.00012 -0.00012 1.87393 A45 1.86501 0.00000 0.00000 0.00002 0.00002 1.86503 A46 1.89336 -0.00002 0.00000 0.00001 0.00001 1.89338 A47 1.97089 -0.00003 0.00000 -0.00042 -0.00042 1.97047 A48 1.92817 0.00004 0.00000 0.00007 0.00007 1.92824 A49 1.88188 0.00003 0.00000 0.00026 0.00026 1.88214 A50 1.88964 0.00000 0.00000 -0.00008 -0.00008 1.88957 A51 1.89775 -0.00002 0.00000 0.00016 0.00016 1.89791 A52 1.88634 0.00004 0.00000 -0.00040 -0.00040 1.88594 A53 1.95058 0.00001 0.00000 0.00035 0.00035 1.95093 A54 1.94130 0.00008 0.00000 0.00027 0.00027 1.94157 A55 1.87748 0.00000 0.00000 0.00126 0.00126 1.87874 A56 1.88949 -0.00005 0.00000 -0.00094 -0.00094 1.88855 A57 1.91627 -0.00008 0.00000 -0.00055 -0.00055 1.91572 A58 1.96868 0.00306 0.00000 0.00586 0.00586 1.97454 A59 1.66849 -0.00002 0.00000 -0.00246 -0.00246 1.66604 A60 1.73277 0.00085 0.00000 0.00945 0.00944 1.74221 A61 1.80769 -0.00041 0.00000 -0.00633 -0.00633 1.80136 A62 2.02946 0.00053 0.00000 0.00088 0.00086 2.03032 A63 2.08009 -0.00006 0.00000 0.00196 0.00195 2.08204 A64 2.03373 -0.00066 0.00000 -0.00296 -0.00293 2.03080 A65 1.95843 0.00004 0.00000 0.00173 0.00173 1.96017 A66 1.93161 0.00002 0.00000 0.00088 0.00088 1.93249 A67 1.88148 0.00001 0.00000 -0.00015 -0.00015 1.88133 A68 1.95273 0.00003 0.00000 -0.00054 -0.00054 1.95218 A69 1.88096 0.00001 0.00000 0.00111 0.00110 1.88207 A70 1.92575 -0.00005 0.00000 -0.00083 -0.00083 1.92491 A71 1.88883 -0.00001 0.00000 -0.00040 -0.00040 1.88843 A72 3.27581 -0.00388 0.00000 -0.01745 -0.01745 3.25835 A73 3.65842 -0.00096 0.00000 -0.06141 -0.06141 3.59701 D1 0.67077 0.00005 0.00000 0.00481 0.00481 0.67558 D2 -1.46109 0.00015 0.00000 0.00542 0.00542 -1.45567 D3 2.76055 0.00030 0.00000 0.00448 0.00448 2.76503 D4 -2.97808 -0.00029 0.00000 0.00484 0.00484 -2.97324 D5 1.17324 -0.00018 0.00000 0.00546 0.00546 1.17870 D6 -0.88831 -0.00004 0.00000 0.00452 0.00452 -0.88379 D7 -0.67903 -0.00014 0.00000 -0.00426 -0.00426 -0.68329 D8 1.45181 -0.00014 0.00000 -0.00333 -0.00333 1.44848 D9 -2.76405 -0.00010 0.00000 -0.00272 -0.00272 -2.76677 D10 2.97167 0.00010 0.00000 -0.00421 -0.00421 2.96747 D11 -1.18067 0.00010 0.00000 -0.00328 -0.00328 -1.18394 D12 0.88665 0.00014 0.00000 -0.00267 -0.00267 0.88399 D13 1.77800 0.00291 0.00000 0.00990 0.00990 1.78790 D14 -1.82115 0.00257 0.00000 0.01001 0.01000 -1.81115 D15 1.31323 0.00029 0.00000 0.00095 0.00095 1.31418 D16 -2.95866 0.00027 0.00000 0.00064 0.00064 -2.95801 D17 -0.80607 0.00018 0.00000 -0.00040 -0.00040 -0.80647 D18 -2.86928 -0.00004 0.00000 0.00090 0.00090 -2.86838 D19 -0.85799 -0.00006 0.00000 0.00059 0.00059 -0.85739 D20 1.29460 -0.00016 0.00000 -0.00045 -0.00045 1.29415 D21 -0.77146 -0.00038 0.00000 0.00094 0.00094 -0.77052 D22 1.23984 -0.00040 0.00000 0.00064 0.00064 1.24047 D23 -2.89076 -0.00049 0.00000 -0.00041 -0.00041 -2.89117 D24 -3.00897 -0.00021 0.00000 0.00409 0.00409 -3.00488 D25 1.19163 -0.00021 0.00000 0.00414 0.00414 1.19577 D26 -0.93511 -0.00021 0.00000 0.00378 0.00378 -0.93133 D27 1.17412 -0.00007 0.00000 0.00461 0.00461 1.17873 D28 -0.90846 -0.00007 0.00000 0.00466 0.00466 -0.90380 D29 -3.03520 -0.00007 0.00000 0.00429 0.00429 -3.03091 D30 -0.93758 0.00017 0.00000 0.00494 0.00494 -0.93264 D31 -3.02016 0.00017 0.00000 0.00499 0.00499 -3.01517 D32 1.13628 0.00017 0.00000 0.00463 0.00463 1.14091 D33 3.07483 -0.00010 0.00000 0.03082 0.03082 3.10565 D34 1.00385 -0.00008 0.00000 0.03001 0.03001 1.03386 D35 -1.16420 -0.00030 0.00000 0.03231 0.03231 -1.13189 D36 -1.12768 0.00022 0.00000 0.03042 0.03042 -1.09726 D37 3.08453 0.00025 0.00000 0.02961 0.02960 3.11413 D38 0.91648 0.00002 0.00000 0.03190 0.03190 0.94838 D39 1.00695 0.00009 0.00000 0.02990 0.02990 1.03684 D40 -1.06403 0.00011 0.00000 0.02908 0.02909 -1.03494 D41 3.05111 -0.00012 0.00000 0.03138 0.03138 3.08249 D42 3.12347 0.00001 0.00000 -0.00256 -0.00256 3.12091 D43 -1.11844 -0.00004 0.00000 -0.00309 -0.00309 -1.12154 D44 1.02860 -0.00010 0.00000 -0.00307 -0.00307 1.02554 D45 1.00363 -0.00009 0.00000 -0.00343 -0.00343 1.00020 D46 3.04490 -0.00014 0.00000 -0.00396 -0.00396 3.04094 D47 -1.09124 -0.00020 0.00000 -0.00393 -0.00393 -1.09517 D48 -1.04287 0.00000 0.00000 -0.00335 -0.00335 -1.04622 D49 0.99840 -0.00005 0.00000 -0.00388 -0.00388 0.99452 D50 -3.13774 -0.00012 0.00000 -0.00386 -0.00386 3.14159 D51 -1.04079 -0.00003 0.00000 0.00337 0.00337 -1.03743 D52 1.07558 0.00003 0.00000 0.00323 0.00323 1.07881 D53 3.12474 0.00003 0.00000 0.00320 0.00320 3.12794 D54 -3.13438 -0.00006 0.00000 0.00272 0.00272 -3.13167 D55 -1.01801 0.00000 0.00000 0.00258 0.00258 -1.01544 D56 1.03115 0.00001 0.00000 0.00255 0.00255 1.03370 D57 1.10602 -0.00002 0.00000 0.00337 0.00337 1.10939 D58 -3.06079 0.00004 0.00000 0.00323 0.00323 -3.05756 D59 -1.01163 0.00004 0.00000 0.00321 0.00321 -1.00842 D60 0.82541 0.00015 0.00000 -0.00032 -0.00032 0.82508 D61 -1.29481 0.00011 0.00000 -0.00030 -0.00030 -1.29511 D62 2.97827 0.00010 0.00000 -0.00011 -0.00011 2.97816 D63 -1.27278 0.00003 0.00000 -0.00211 -0.00211 -1.27489 D64 2.89019 -0.00002 0.00000 -0.00209 -0.00209 2.88810 D65 0.88008 -0.00003 0.00000 -0.00190 -0.00190 0.87818 D66 2.90942 -0.00009 0.00000 -0.00202 -0.00202 2.90739 D67 0.78920 -0.00014 0.00000 -0.00200 -0.00200 0.78720 D68 -1.22090 -0.00015 0.00000 -0.00182 -0.00182 -1.22272 D69 3.04708 -0.00018 0.00000 -0.01526 -0.01526 3.03183 D70 -1.15120 -0.00017 0.00000 -0.01518 -0.01518 -1.16638 D71 0.97835 -0.00019 0.00000 -0.01522 -0.01522 0.96313 D72 -1.14209 -0.00006 0.00000 -0.01467 -0.01467 -1.15676 D73 0.94282 -0.00006 0.00000 -0.01459 -0.01459 0.92823 D74 3.07236 -0.00008 0.00000 -0.01462 -0.01462 3.05774 D75 0.96942 0.00002 0.00000 -0.01520 -0.01520 0.95422 D76 3.05432 0.00003 0.00000 -0.01513 -0.01513 3.03920 D77 -1.09932 0.00001 0.00000 -0.01516 -0.01516 -1.11448 D78 -3.13988 -0.00013 0.00000 -0.04838 -0.04838 3.09493 D79 -1.07724 -0.00010 0.00000 -0.04688 -0.04688 -1.12412 D80 1.07140 -0.00014 0.00000 -0.04715 -0.04715 1.02425 D81 1.06937 -0.00010 0.00000 -0.04692 -0.04692 1.02245 D82 3.13200 -0.00007 0.00000 -0.04541 -0.04541 3.08659 D83 -1.00254 -0.00011 0.00000 -0.04568 -0.04568 -1.04822 D84 -1.06800 -0.00009 0.00000 -0.04689 -0.04689 -1.11488 D85 0.99463 -0.00006 0.00000 -0.04538 -0.04538 0.94925 D86 -3.13991 -0.00010 0.00000 -0.04565 -0.04565 3.09762 D87 -1.93575 0.00081 0.00000 0.01437 0.01437 -1.92138 D88 0.10281 0.00170 0.00000 0.01933 0.01937 0.12218 D89 2.17063 0.00105 0.00000 0.02173 0.02169 2.19233 D90 -1.55277 -0.00045 0.00000 0.00359 0.00358 -1.54919 D91 0.21012 0.00013 0.00000 0.00606 0.00606 0.21618 D92 2.80490 -0.00024 0.00000 0.00648 0.00648 2.81138 D93 0.92077 -0.00026 0.00000 0.00773 0.00772 0.92849 D94 2.97382 -0.00023 0.00000 0.00946 0.00946 2.98328 D95 -1.23461 -0.00023 0.00000 0.00855 0.00855 -1.22607 D96 -0.90245 0.00005 0.00000 0.01397 0.01397 -0.88847 D97 1.15061 0.00008 0.00000 0.01571 0.01571 1.16632 D98 -3.05783 0.00008 0.00000 0.01480 0.01480 -3.04303 D99 2.80247 0.00024 0.00000 0.01395 0.01396 2.81642 D100 -1.42767 0.00027 0.00000 0.01569 0.01569 -1.41197 D101 0.64708 0.00027 0.00000 0.01478 0.01478 0.66186 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.153586 0.001800 NO RMS Displacement 0.035105 0.001200 NO Predicted change in Energy=-1.790447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278815 -0.129148 -0.252262 2 6 0 2.406989 -1.141505 -0.183254 3 6 0 3.489700 -0.614430 0.777345 4 1 0 3.136644 -0.734950 1.806899 5 1 0 4.365294 -1.259155 0.665770 6 6 0 3.856622 0.851348 0.551595 7 1 0 4.611368 1.152826 1.282386 8 1 0 4.309788 0.994614 -0.433652 9 6 0 2.964314 -1.368912 -1.606876 10 1 0 3.676504 -2.196180 -1.574445 11 1 0 3.485046 -0.495249 -1.994786 12 1 0 2.160653 -1.633853 -2.296198 13 6 0 1.857781 -2.475786 0.339348 14 1 0 2.672839 -3.201361 0.347719 15 1 0 1.066803 -2.874248 -0.296351 16 1 0 1.500547 -2.397336 1.368887 17 6 0 1.474687 1.373775 -0.261120 18 6 0 2.613083 1.723110 0.714581 19 1 0 2.237925 1.618728 1.738282 20 1 0 2.853038 2.779821 0.571111 21 6 0 1.788815 1.831883 -1.703677 22 1 0 1.817004 2.923499 -1.721878 23 1 0 2.749264 1.467393 -2.064249 24 1 0 1.007387 1.498375 -2.389003 25 6 0 0.180428 2.058644 0.196100 26 1 0 0.360094 3.135014 0.227697 27 1 0 -0.639604 1.880663 -0.500732 28 1 0 -0.107464 1.732071 1.195006 29 8 0 0.218685 -0.546384 -0.874789 30 1 0 -0.613630 -0.847285 -0.178400 31 6 0 -1.401973 -1.093294 0.987786 32 1 0 -1.402106 -2.179212 0.885714 33 8 0 -0.595362 -0.587991 1.917802 34 1 0 0.031979 -1.244510 2.256910 35 6 0 -2.654263 -0.336532 0.717534 36 1 0 -3.075265 -0.619394 -0.247240 37 1 0 -3.383058 -0.605098 1.494415 38 1 0 -2.494192 0.740576 0.758795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517367 0.000000 3 C 2.486684 1.540396 0.000000 4 H 2.838779 2.158331 1.095060 0.000000 5 H 3.412631 2.137673 1.093063 1.756857 0.000000 6 C 2.872742 2.571557 1.527776 2.147207 2.173938 7 H 3.886452 3.503048 2.153230 2.452269 2.501684 8 H 3.237675 2.871646 2.174415 3.063940 2.508244 9 C 2.492569 1.545647 2.555344 3.476416 2.672024 10 H 3.430699 2.158569 2.840377 3.722919 2.524086 11 H 2.835115 2.204883 2.774696 3.825135 2.904643 12 H 2.686903 2.183488 3.500322 4.312307 3.711347 13 C 2.488355 1.534616 2.513891 2.611457 2.806130 14 H 3.426627 2.143738 2.746644 2.903017 2.595713 15 H 2.753628 2.193465 3.482819 3.644791 3.796610 16 H 2.796777 2.192689 2.735947 2.373224 3.161741 17 C 1.515659 2.683633 3.015236 3.389031 4.018340 18 C 2.479096 3.009087 2.497296 2.740317 3.459268 19 H 2.817309 3.367458 2.734472 2.520358 3.736067 20 H 3.408552 4.018063 3.459597 3.736472 4.313839 21 C 2.492459 3.396302 3.877232 4.552957 4.669802 22 H 3.430463 4.386309 4.643378 5.251473 5.448783 23 H 2.827448 3.234447 3.599568 4.470589 4.183136 24 H 2.699661 3.713918 4.544401 5.208366 5.311418 25 C 2.488759 3.916943 4.293536 4.374707 5.361109 26 H 3.424787 4.758916 4.914761 5.017941 5.961733 27 H 2.789519 4.303025 4.991004 5.140686 6.022308 28 H 2.735049 4.059497 4.315101 4.121268 5.406764 29 O 1.298269 2.370879 3.665203 3.967555 4.480596 30 H 2.025469 3.034917 4.219595 4.244830 5.066749 31 C 3.107076 3.985203 4.919558 4.625840 5.778631 32 H 3.561613 4.090077 5.137124 4.851260 5.844466 33 O 2.903834 3.706066 4.241353 3.736545 5.160054 34 H 3.015721 3.406710 3.813390 3.178223 4.616227 35 C 4.056183 5.203429 6.150535 5.905935 7.080120 36 H 4.381596 5.507431 6.644438 6.543749 7.523616 37 H 5.001047 6.052020 6.910071 6.528478 7.819936 38 H 4.001780 5.333972 6.135417 5.914560 7.145637 6 7 8 9 10 6 C 0.000000 7 H 1.092971 0.000000 8 H 1.093890 1.749505 0.000000 9 C 3.222540 4.173702 2.961927 0.000000 10 H 3.720203 4.500144 3.447263 1.092080 0.000000 11 H 2.904384 3.837266 2.310201 1.088543 1.762529 12 H 4.142760 5.155371 3.872557 1.091435 1.770577 13 C 3.887188 4.651708 4.318975 2.497473 2.654908 14 H 4.226980 4.856999 4.571252 2.695044 2.390072 15 H 4.730980 5.592287 5.050139 2.753917 2.983930 16 H 4.095486 4.721052 4.758813 3.472093 3.665850 17 C 2.570419 3.502856 2.865542 3.398879 4.395156 18 C 1.527391 2.154245 2.174386 3.882413 4.661688 19 H 2.148785 2.461328 3.065849 4.543536 5.253303 20 H 2.174068 2.498950 2.513689 4.687003 5.481067 21 C 3.213025 4.164672 2.944366 3.411197 4.450322 22 H 3.690871 4.468708 3.405010 4.444585 5.448907 23 H 2.906612 3.842701 2.305992 2.880983 3.810701 24 H 4.145347 5.156276 3.870791 3.558458 4.630057 25 C 3.885659 4.651210 4.310495 4.769579 5.784540 26 H 4.188765 4.807782 4.540791 5.516609 6.532069 27 H 4.731061 5.593028 5.028525 4.977100 6.033432 28 H 4.111403 4.755054 4.765342 5.186758 6.117142 29 O 4.150038 5.180384 4.393905 2.958206 3.894594 30 H 4.837499 5.782295 5.262869 3.887714 4.708896 31 C 5.623585 6.425893 6.245323 5.086520 5.794161 32 H 6.078663 6.886341 6.666305 5.092662 5.643132 33 O 4.874257 5.526684 5.665198 5.069959 5.747251 34 H 4.682800 5.260011 5.527427 4.852102 5.372849 35 C 6.620440 7.438188 7.182979 6.167422 6.984989 36 H 7.131078 8.035225 7.561665 6.235936 7.059328 37 H 7.444670 8.188168 8.090513 7.105670 7.860461 38 H 6.355159 7.136741 6.912352 6.312022 7.221221 11 12 13 14 15 11 H 0.000000 12 H 1.772368 0.000000 13 C 3.466800 2.783287 0.000000 14 H 3.670157 3.116041 1.091261 0.000000 15 H 3.793709 2.595087 1.090198 1.761017 0.000000 16 H 4.344016 3.801512 1.092576 1.750289 1.785665 17 C 3.246597 3.695662 3.914900 4.768451 4.267706 18 C 3.608616 4.531962 4.282757 4.938479 4.954661 19 H 4.467663 5.182884 4.343567 5.035482 5.069329 20 H 4.208248 5.308614 5.354032 5.988065 5.992631 21 C 2.894390 3.535629 4.768094 5.506657 4.964831 22 H 3.813749 4.606234 5.779497 6.521472 6.017375 23 H 2.097180 3.165121 4.703262 5.255539 4.980561 24 H 3.204487 3.339085 4.895000 5.687785 4.847944 25 C 4.716233 4.875179 4.836847 5.822607 5.036030 26 H 5.280490 5.688071 5.808322 6.746321 6.073327 27 H 4.988978 4.839107 5.091298 6.125286 5.055965 28 H 5.295457 5.353719 4.722330 5.725971 4.982091 29 O 3.453423 2.640877 2.807732 3.816583 2.544179 30 H 4.496925 3.577765 3.004654 4.076684 2.635592 31 C 5.756418 4.875351 3.599687 4.632248 3.303885 32 H 5.917539 4.807830 3.318634 4.235494 2.824157 33 O 5.653909 5.142688 3.474650 4.469452 3.590576 34 H 5.528289 5.041193 2.920040 3.801107 3.200944 35 C 6.713643 5.826580 5.007791 6.059871 4.616741 36 H 6.790214 5.713334 5.303321 6.329394 4.716302 37 H 7.704379 6.794101 5.683313 6.688003 5.306331 38 H 6.697818 6.052972 5.427761 6.511994 5.182757 16 17 18 19 20 16 H 0.000000 17 C 4.108390 0.000000 18 C 4.317861 1.539471 0.000000 19 H 4.099872 2.154099 1.095264 0.000000 20 H 5.410049 2.137622 1.093069 1.757495 0.000000 21 C 5.235460 1.545804 2.557190 3.477674 2.684365 22 H 6.161514 2.156997 2.830372 3.721868 2.520279 23 H 5.318068 2.210110 2.793892 3.839741 2.945906 24 H 5.435210 2.182151 3.501571 4.308503 3.716290 25 C 4.793109 1.534015 2.509824 2.608668 2.793488 26 H 5.762798 2.140846 2.703051 2.847321 2.541430 27 H 5.135854 2.187368 3.475886 3.655403 3.762431 28 H 4.434855 2.179881 2.762656 2.410155 3.201812 29 O 3.178565 2.375109 3.661945 3.948820 4.482643 30 H 3.044092 3.049757 4.220903 4.229215 5.073012 31 C 3.204744 3.990159 4.911969 4.600779 5.768861 32 H 2.950666 4.713266 5.601709 5.329263 6.541959 33 O 2.822742 3.589057 4.133164 3.595741 5.004718 34 H 2.067433 3.908618 4.224647 3.651480 5.195723 35 C 4.683334 4.575057 5.655711 5.366421 6.329571 36 H 5.168269 4.967391 6.226534 6.097662 6.882524 37 H 5.203601 5.531323 6.479383 6.049821 7.155352 38 H 5.116312 4.146464 5.201114 4.911566 5.725960 21 22 23 24 25 21 C 0.000000 22 H 1.092131 0.000000 23 H 1.088728 1.762547 0.000000 24 H 1.091572 1.769609 1.772163 0.000000 25 C 2.499496 2.665520 3.472417 2.771376 0.000000 26 H 2.733057 2.442984 3.707036 3.153522 1.091719 27 H 2.710475 2.934898 3.754971 2.534619 1.090736 28 H 3.465284 3.692057 4.342084 3.760669 1.089653 29 O 2.967915 3.913090 3.445859 2.663820 2.816813 30 H 3.908472 4.744378 4.497023 3.607851 3.035655 31 C 5.097230 5.817105 5.753677 4.891264 3.614619 32 H 5.742456 6.572660 6.263695 5.482159 4.575959 33 O 4.965400 5.603333 5.591767 5.046811 3.251274 34 H 5.313841 6.032359 5.780179 5.482640 3.896126 35 C 5.505018 6.047376 6.339603 5.140539 3.747563 36 H 5.638194 6.217792 6.448359 5.073474 4.238864 37 H 6.550949 7.059475 7.386791 6.227483 4.634606 38 H 5.059532 5.431878 5.999306 4.769061 3.034389 26 27 28 29 30 26 H 0.000000 27 H 1.761648 0.000000 28 H 1.767072 1.783474 0.000000 29 O 3.845538 2.601372 3.095445 0.000000 30 H 4.119680 2.747049 2.965725 1.126165 0.000000 31 C 4.643404 3.411937 3.114704 2.528799 1.428983 32 H 5.637316 4.357319 4.131573 2.896974 1.878313 33 O 4.198823 3.456229 2.478542 2.909118 2.112256 34 H 4.837933 4.221649 3.163404 3.213997 2.550555 35 C 4.623626 3.234034 3.315612 3.291407 2.286428 36 H 5.111050 3.499569 4.051827 3.353990 2.473120 37 H 5.440974 4.205492 4.035037 4.311511 3.244487 38 H 3.763289 2.515095 2.621033 3.418269 2.633658 31 32 33 34 35 31 C 0.000000 32 H 1.090705 0.000000 33 O 1.330744 2.061073 0.000000 34 H 1.920875 2.193273 0.969314 0.000000 35 C 1.487937 2.234200 2.396445 3.226453 0.000000 36 H 2.133021 2.552661 3.292159 4.039369 1.089974 37 H 2.102310 2.602407 2.819716 3.557067 1.098551 38 H 2.146732 3.119923 2.591128 3.544920 1.089719 36 37 38 36 H 0.000000 37 H 1.768702 0.000000 38 H 1.788650 1.772586 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8866622 0.5449680 0.4514896 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.4602745478 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735159975 A.U. after 12 cycles Convg = 0.1908D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000285651 0.000023995 -0.000239102 2 6 -0.000073110 -0.000036486 -0.000005521 3 6 0.000060281 -0.000081691 -0.000019265 4 1 -0.000097619 0.000026434 -0.000007434 5 1 0.000004585 -0.000011382 0.000018038 6 6 -0.000018829 -0.000034980 -0.000013531 7 1 -0.000016189 -0.000032577 0.000039654 8 1 0.000021557 0.000048129 0.000019264 9 6 0.000005099 0.000071405 -0.000020827 10 1 0.000040823 0.000036153 0.000002984 11 1 -0.000053759 0.000034110 -0.000032569 12 1 0.000005382 -0.000051644 0.000008705 13 6 -0.000048911 -0.000027910 0.000125201 14 1 0.000027940 0.000016012 0.000005516 15 1 0.000038906 -0.000020779 -0.000051561 16 1 -0.000227386 0.000198471 -0.000014959 17 6 -0.000094976 -0.000053147 0.000066835 18 6 -0.000006772 -0.000133201 0.000080105 19 1 0.000014196 0.000082824 0.000028206 20 1 0.000025699 -0.000016109 -0.000073877 21 6 0.000051566 0.000071424 0.000038297 22 1 -0.000102256 0.000004968 -0.000019001 23 1 0.000069032 0.000103849 0.000042572 24 1 0.000053238 -0.000073355 -0.000018076 25 6 0.000067905 0.000106029 0.000058792 26 1 -0.000025868 0.000004896 -0.000064140 27 1 -0.000005737 -0.000051941 0.000045720 28 1 0.000029597 0.000019232 -0.000015057 29 8 -0.000238297 -0.000020604 0.000064560 30 1 0.000053178 0.000146698 0.000063766 31 6 -0.000275413 -0.000110741 0.000100701 32 1 0.000033620 -0.000018562 -0.000109620 33 8 0.000354743 -0.000081965 -0.000123140 34 1 -0.000018791 -0.000051749 0.000122231 35 6 0.000094357 -0.000008669 -0.000142232 36 1 -0.000037459 -0.000055201 0.000007571 37 1 0.000003671 -0.000011637 0.000010282 38 1 0.000000346 -0.000010301 0.000020912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354743 RMS 0.000085862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992539 RMS 0.000125427 Search for a saddle point. Step number 38 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.03764 -0.00215 0.00157 0.00195 0.00277 Eigenvalues --- 0.00392 0.00522 0.00596 0.00947 0.01004 Eigenvalues --- 0.01244 0.01347 0.01590 0.02330 0.02468 Eigenvalues --- 0.03500 0.03671 0.03831 0.03835 0.03935 Eigenvalues --- 0.04026 0.04245 0.04302 0.04359 0.04393 Eigenvalues --- 0.04456 0.04492 0.04574 0.04585 0.04663 Eigenvalues --- 0.04679 0.04746 0.04768 0.04808 0.05621 Eigenvalues --- 0.05813 0.06130 0.06462 0.06773 0.07082 Eigenvalues --- 0.07392 0.07897 0.08218 0.08657 0.10199 Eigenvalues --- 0.10423 0.10694 0.11722 0.11834 0.11899 Eigenvalues --- 0.12173 0.12312 0.12566 0.12722 0.13867 Eigenvalues --- 0.14223 0.14438 0.14534 0.14660 0.14929 Eigenvalues --- 0.15228 0.15425 0.15466 0.15828 0.17287 Eigenvalues --- 0.17484 0.18163 0.18295 0.18818 0.21005 Eigenvalues --- 0.22534 0.23744 0.25333 0.25937 0.26228 Eigenvalues --- 0.26286 0.26549 0.27020 0.27667 0.29481 Eigenvalues --- 0.30405 0.31567 0.32689 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33637 0.33660 0.33768 Eigenvalues --- 0.33840 0.33906 0.33920 0.34004 0.34017 Eigenvalues --- 0.34110 0.34222 0.34506 0.34671 0.34784 Eigenvalues --- 0.34968 0.38150 0.38321 0.38647 0.39110 Eigenvalues --- 0.44305 0.51938 0.544601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58418 -0.54380 0.16770 0.15298 -0.13737 D96 D6 D12 D100 D97 1 0.12985 -0.12635 0.12249 -0.12209 0.11335 RFO step: Lambda0=6.790579521D-08 Lambda=-2.16126840D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02939420 RMS(Int)= 0.00061302 Iteration 2 RMS(Cart)= 0.00071016 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86741 -0.00035 0.00000 -0.00188 -0.00188 2.86553 R2 2.86418 0.00004 0.00000 -0.00009 -0.00009 2.86410 R3 2.45337 0.00004 0.00000 -0.00074 -0.00074 2.45263 R4 2.91093 -0.00002 0.00000 -0.00024 -0.00024 2.91069 R5 2.92085 0.00002 0.00000 0.00001 0.00001 2.92086 R6 2.90000 -0.00004 0.00000 -0.00036 -0.00036 2.89964 R7 2.06936 0.00002 0.00000 0.00018 0.00018 2.06954 R8 2.06559 0.00001 0.00000 -0.00003 -0.00003 2.06556 R9 2.88708 -0.00001 0.00000 -0.00021 -0.00021 2.88687 R10 2.06542 0.00000 0.00000 0.00001 0.00001 2.06542 R11 2.06715 0.00000 0.00000 0.00003 0.00003 2.06719 R12 2.88635 0.00003 0.00000 -0.00010 -0.00010 2.88625 R13 2.06373 0.00000 0.00000 0.00014 0.00014 2.06387 R14 2.05705 0.00001 0.00000 0.00027 0.00027 2.05731 R15 2.06251 0.00001 0.00000 -0.00012 -0.00012 2.06239 R16 2.06218 0.00001 0.00000 0.00000 0.00000 2.06219 R17 2.06018 0.00001 0.00000 -0.00001 -0.00001 2.06017 R18 2.06467 0.00008 0.00000 -0.00018 -0.00018 2.06449 R19 2.90918 0.00000 0.00000 0.00018 0.00018 2.90936 R20 2.92115 0.00002 0.00000 0.00017 0.00017 2.92131 R21 2.89887 -0.00002 0.00000 0.00008 0.00008 2.89895 R22 2.06975 0.00001 0.00000 0.00011 0.00011 2.06986 R23 2.06560 0.00000 0.00000 0.00005 0.00005 2.06565 R24 2.06383 0.00000 0.00000 0.00013 0.00013 2.06396 R25 2.05740 0.00001 0.00000 0.00054 0.00054 2.05794 R26 2.06277 0.00000 0.00000 -0.00020 -0.00020 2.06257 R27 2.06305 0.00000 0.00000 0.00004 0.00004 2.06309 R28 2.06119 -0.00001 0.00000 0.00046 0.00046 2.06165 R29 2.05915 -0.00003 0.00000 -0.00068 -0.00068 2.05847 R30 2.12814 -0.00011 0.00000 0.00378 0.00378 2.13193 R31 2.70039 -0.00007 0.00000 -0.00858 -0.00858 2.69180 R32 2.06113 0.00002 0.00000 -0.00007 -0.00007 2.06107 R33 2.51474 0.00017 0.00000 0.00160 0.00160 2.51635 R34 2.81179 -0.00009 0.00000 -0.00005 -0.00005 2.81174 R35 1.83174 0.00007 0.00000 -0.00006 -0.00006 1.83168 R36 2.05975 0.00001 0.00000 -0.00031 -0.00031 2.05944 R37 2.07596 0.00001 0.00000 0.00003 0.00003 2.07599 R38 2.05927 -0.00001 0.00000 0.00028 0.00028 2.05955 A1 2.17214 0.00007 0.00000 -0.00110 -0.00112 2.17103 A2 1.99821 -0.00007 0.00000 -0.00026 -0.00026 1.99795 A3 2.00579 0.00008 0.00000 -0.00153 -0.00154 2.00425 A4 1.89934 0.00001 0.00000 -0.00054 -0.00055 1.89880 A5 1.90114 0.00008 0.00000 0.00040 0.00040 1.90153 A6 1.90655 -0.00020 0.00000 -0.00076 -0.00076 1.90579 A7 1.95118 -0.00003 0.00000 0.00064 0.00064 1.95181 A8 1.91419 -0.00001 0.00000 -0.00029 -0.00029 1.91390 A9 1.89102 0.00014 0.00000 0.00053 0.00053 1.89155 A10 1.89867 -0.00003 0.00000 -0.00026 -0.00026 1.89841 A11 1.87293 -0.00002 0.00000 -0.00017 -0.00017 1.87276 A12 1.98772 0.00002 0.00000 -0.00006 -0.00007 1.98764 A13 1.86431 0.00002 0.00000 0.00058 0.00058 1.86489 A14 1.89858 -0.00004 0.00000 0.00084 0.00085 1.89943 A15 1.93738 0.00003 0.00000 -0.00089 -0.00089 1.93649 A16 1.90889 0.00003 0.00000 -0.00031 -0.00031 1.90858 A17 1.93718 0.00003 0.00000 -0.00065 -0.00065 1.93653 A18 1.91377 -0.00008 0.00000 0.00247 0.00246 1.91623 A19 1.85462 -0.00001 0.00000 -0.00026 -0.00026 1.85435 A20 1.91074 -0.00001 0.00000 -0.00062 -0.00061 1.91012 A21 1.93761 0.00005 0.00000 -0.00075 -0.00075 1.93686 A22 1.89573 0.00001 0.00000 0.00004 0.00004 1.89577 A23 1.96344 0.00001 0.00000 -0.00061 -0.00061 1.96283 A24 1.93042 -0.00001 0.00000 -0.00002 -0.00002 1.93040 A25 1.88241 0.00000 0.00000 0.00038 0.00038 1.88279 A26 1.89132 0.00000 0.00000 -0.00020 -0.00020 1.89112 A27 1.89864 0.00000 0.00000 0.00043 0.00043 1.89907 A28 1.88958 0.00003 0.00000 -0.00099 -0.00099 1.88859 A29 1.95937 0.00000 0.00000 0.00024 0.00024 1.95961 A30 1.95571 -0.00020 0.00000 0.00016 0.00016 1.95587 A31 1.87901 0.00001 0.00000 0.00202 0.00202 1.88103 A32 1.85951 0.00015 0.00000 0.00014 0.00014 1.85965 A33 1.91610 0.00004 0.00000 -0.00148 -0.00148 1.91462 A34 1.89323 -0.00003 0.00000 0.00131 0.00131 1.89453 A35 1.90242 0.00001 0.00000 -0.00044 -0.00043 1.90199 A36 1.90914 0.00004 0.00000 0.00005 0.00005 1.90919 A37 1.95405 -0.00002 0.00000 -0.00021 -0.00021 1.95384 A38 1.91101 0.00001 0.00000 -0.00138 -0.00137 1.90963 A39 1.89367 -0.00001 0.00000 0.00066 0.00066 1.89432 A40 1.98767 0.00001 0.00000 0.00126 0.00124 1.98891 A41 1.90098 -0.00001 0.00000 0.00120 0.00120 1.90218 A42 1.93803 0.00000 0.00000 -0.00164 -0.00164 1.93639 A43 1.89385 0.00000 0.00000 0.00056 0.00056 1.89441 A44 1.87393 0.00000 0.00000 -0.00141 -0.00140 1.87253 A45 1.86503 0.00000 0.00000 -0.00002 -0.00002 1.86501 A46 1.89338 0.00000 0.00000 -0.00049 -0.00049 1.89288 A47 1.97047 0.00000 0.00000 -0.00017 -0.00017 1.97030 A48 1.92824 0.00001 0.00000 0.00047 0.00047 1.92871 A49 1.88214 -0.00001 0.00000 -0.00022 -0.00022 1.88192 A50 1.88957 -0.00001 0.00000 -0.00061 -0.00061 1.88896 A51 1.89791 0.00000 0.00000 0.00097 0.00097 1.89888 A52 1.88594 0.00001 0.00000 -0.00126 -0.00126 1.88468 A53 1.95093 0.00000 0.00000 0.00109 0.00109 1.95202 A54 1.94157 -0.00002 0.00000 -0.00110 -0.00110 1.94047 A55 1.87874 0.00000 0.00000 0.00204 0.00204 1.88078 A56 1.88855 0.00002 0.00000 -0.00126 -0.00127 1.88729 A57 1.91572 0.00000 0.00000 0.00048 0.00048 1.91620 A58 1.97454 -0.00051 0.00000 -0.00167 -0.00167 1.97286 A59 1.66604 0.00001 0.00000 0.00592 0.00592 1.67195 A60 1.74221 -0.00017 0.00000 -0.00578 -0.00578 1.73643 A61 1.80136 0.00004 0.00000 -0.00125 -0.00125 1.80011 A62 2.03032 -0.00011 0.00000 -0.00011 -0.00012 2.03021 A63 2.08204 0.00000 0.00000 -0.00008 -0.00008 2.08196 A64 2.03080 0.00016 0.00000 0.00075 0.00075 2.03156 A65 1.96017 0.00008 0.00000 0.00120 0.00120 1.96136 A66 1.93249 0.00001 0.00000 -0.00199 -0.00199 1.93050 A67 1.88133 -0.00004 0.00000 0.00070 0.00070 1.88203 A68 1.95218 0.00000 0.00000 0.00131 0.00131 1.95350 A69 1.88207 -0.00001 0.00000 0.00132 0.00132 1.88338 A70 1.92491 0.00003 0.00000 -0.00003 -0.00003 1.92488 A71 1.88843 0.00000 0.00000 -0.00127 -0.00127 1.88716 A72 3.25835 0.00099 0.00000 0.01740 0.01740 3.27576 A73 3.59701 0.00000 0.00000 0.01810 0.01810 3.61511 D1 0.67558 -0.00002 0.00000 0.00678 0.00678 0.68236 D2 -1.45567 -0.00004 0.00000 0.00609 0.00609 -1.44958 D3 2.76503 -0.00014 0.00000 0.00566 0.00566 2.77069 D4 -2.97324 0.00016 0.00000 -0.00001 -0.00001 -2.97325 D5 1.17870 0.00014 0.00000 -0.00070 -0.00070 1.17800 D6 -0.88379 0.00004 0.00000 -0.00113 -0.00113 -0.88492 D7 -0.68329 0.00006 0.00000 -0.00263 -0.00262 -0.68592 D8 1.44848 0.00003 0.00000 -0.00234 -0.00234 1.44614 D9 -2.76677 0.00004 0.00000 -0.00177 -0.00177 -2.76854 D10 2.96747 -0.00009 0.00000 0.00386 0.00386 2.97133 D11 -1.18394 -0.00012 0.00000 0.00415 0.00415 -1.17980 D12 0.88399 -0.00011 0.00000 0.00472 0.00472 0.88870 D13 1.78790 -0.00079 0.00000 -0.00166 -0.00166 1.78624 D14 -1.81115 -0.00062 0.00000 -0.00770 -0.00770 -1.81885 D15 1.31418 -0.00011 0.00000 -0.00278 -0.00278 1.31140 D16 -2.95801 -0.00010 0.00000 -0.00232 -0.00232 -2.96033 D17 -0.80647 -0.00006 0.00000 -0.00363 -0.00363 -0.81010 D18 -2.86838 -0.00002 0.00000 -0.00224 -0.00224 -2.87062 D19 -0.85739 -0.00002 0.00000 -0.00178 -0.00178 -0.85917 D20 1.29415 0.00003 0.00000 -0.00309 -0.00309 1.29106 D21 -0.77052 0.00013 0.00000 -0.00136 -0.00136 -0.77187 D22 1.24047 0.00014 0.00000 -0.00090 -0.00090 1.23958 D23 -2.89117 0.00018 0.00000 -0.00221 -0.00221 -2.89338 D24 -3.00488 0.00002 0.00000 0.01844 0.01844 -2.98644 D25 1.19577 0.00001 0.00000 0.01832 0.01832 1.21409 D26 -0.93133 0.00002 0.00000 0.01821 0.01821 -0.91313 D27 1.17873 -0.00003 0.00000 0.01845 0.01845 1.19718 D28 -0.90380 -0.00004 0.00000 0.01833 0.01833 -0.88547 D29 -3.03091 -0.00003 0.00000 0.01822 0.01822 -3.01269 D30 -0.93264 -0.00009 0.00000 0.01806 0.01806 -0.91458 D31 -3.01517 -0.00011 0.00000 0.01794 0.01794 -2.99723 D32 1.14091 -0.00010 0.00000 0.01783 0.01783 1.15874 D33 3.10565 0.00011 0.00000 0.04950 0.04950 -3.12803 D34 1.03386 0.00009 0.00000 0.04749 0.04750 1.08136 D35 -1.13189 0.00019 0.00000 0.04914 0.04914 -1.08274 D36 -1.09726 0.00000 0.00000 0.04820 0.04820 -1.04906 D37 3.11413 -0.00002 0.00000 0.04620 0.04620 -3.12285 D38 0.94838 0.00008 0.00000 0.04785 0.04785 0.99623 D39 1.03684 0.00005 0.00000 0.04914 0.04914 1.08599 D40 -1.03494 0.00003 0.00000 0.04714 0.04714 -0.98781 D41 3.08249 0.00013 0.00000 0.04879 0.04879 3.13128 D42 3.12091 -0.00002 0.00000 -0.00239 -0.00239 3.11852 D43 -1.12154 0.00000 0.00000 -0.00328 -0.00328 -1.12482 D44 1.02554 0.00003 0.00000 -0.00296 -0.00296 1.02257 D45 1.00020 0.00003 0.00000 -0.00263 -0.00263 0.99757 D46 3.04094 0.00005 0.00000 -0.00352 -0.00352 3.03742 D47 -1.09517 0.00007 0.00000 -0.00320 -0.00320 -1.09837 D48 -1.04622 0.00000 0.00000 -0.00333 -0.00333 -1.04955 D49 0.99452 0.00002 0.00000 -0.00422 -0.00422 0.99030 D50 3.14159 0.00005 0.00000 -0.00390 -0.00390 3.13769 D51 -1.03743 0.00002 0.00000 0.00800 0.00800 -1.02942 D52 1.07881 0.00002 0.00000 0.01043 0.01043 1.08924 D53 3.12794 0.00002 0.00000 0.01018 0.01018 3.13812 D54 -3.13167 0.00004 0.00000 0.00724 0.00724 -3.12443 D55 -1.01544 0.00005 0.00000 0.00967 0.00967 -1.00577 D56 1.03370 0.00004 0.00000 0.00942 0.00942 1.04312 D57 1.10939 0.00003 0.00000 0.00838 0.00838 1.11777 D58 -3.05756 0.00004 0.00000 0.01081 0.01081 -3.04675 D59 -1.00842 0.00003 0.00000 0.01056 0.01056 -0.99787 D60 0.82508 -0.00006 0.00000 -0.00527 -0.00527 0.81981 D61 -1.29511 -0.00005 0.00000 -0.00805 -0.00805 -1.30315 D62 2.97816 -0.00005 0.00000 -0.00757 -0.00757 2.97058 D63 -1.27489 -0.00004 0.00000 -0.00547 -0.00547 -1.28035 D64 2.88810 -0.00004 0.00000 -0.00824 -0.00824 2.87986 D65 0.87818 -0.00004 0.00000 -0.00777 -0.00777 0.87041 D66 2.90739 -0.00002 0.00000 -0.00523 -0.00523 2.90216 D67 0.78720 -0.00002 0.00000 -0.00801 -0.00801 0.77919 D68 -1.22272 -0.00002 0.00000 -0.00754 -0.00754 -1.23026 D69 3.03183 -0.00004 0.00000 -0.03900 -0.03900 2.99283 D70 -1.16638 -0.00005 0.00000 -0.03971 -0.03971 -1.20609 D71 0.96313 -0.00004 0.00000 -0.03823 -0.03823 0.92490 D72 -1.15676 -0.00008 0.00000 -0.03778 -0.03779 -1.19454 D73 0.92823 -0.00008 0.00000 -0.03850 -0.03850 0.88973 D74 3.05774 -0.00007 0.00000 -0.03702 -0.03702 3.02072 D75 0.95422 -0.00009 0.00000 -0.03919 -0.03919 0.91502 D76 3.03920 -0.00009 0.00000 -0.03991 -0.03991 2.99929 D77 -1.11448 -0.00008 0.00000 -0.03843 -0.03843 -1.15290 D78 3.09493 0.00003 0.00000 -0.06530 -0.06530 3.02962 D79 -1.12412 0.00003 0.00000 -0.06295 -0.06295 -1.18708 D80 1.02425 0.00001 0.00000 -0.06234 -0.06234 0.96191 D81 1.02245 0.00004 0.00000 -0.06611 -0.06611 0.95635 D82 3.08659 0.00004 0.00000 -0.06376 -0.06376 3.02283 D83 -1.04822 0.00002 0.00000 -0.06314 -0.06314 -1.11136 D84 -1.11488 0.00006 0.00000 -0.06541 -0.06541 -1.18030 D85 0.94925 0.00006 0.00000 -0.06306 -0.06306 0.88619 D86 3.09762 0.00004 0.00000 -0.06245 -0.06245 3.03517 D87 -1.92138 -0.00017 0.00000 -0.00794 -0.00794 -1.92932 D88 0.12218 -0.00037 0.00000 -0.01000 -0.00999 0.11219 D89 2.19233 -0.00018 0.00000 -0.01196 -0.01197 2.18036 D90 -1.54919 -0.00002 0.00000 -0.00618 -0.00617 -1.55536 D91 0.21618 -0.00013 0.00000 -0.00252 -0.00252 0.21366 D92 2.81138 -0.00003 0.00000 -0.00157 -0.00157 2.80982 D93 0.92849 0.00008 0.00000 0.04211 0.04211 0.97060 D94 2.98328 0.00006 0.00000 0.04300 0.04299 3.02628 D95 -1.22607 0.00004 0.00000 0.04266 0.04266 -1.18341 D96 -0.88847 0.00004 0.00000 0.03578 0.03578 -0.85269 D97 1.16632 0.00002 0.00000 0.03667 0.03667 1.20299 D98 -3.04303 0.00000 0.00000 0.03633 0.03633 -3.00670 D99 2.81642 -0.00003 0.00000 0.03480 0.03480 2.85122 D100 -1.41197 -0.00005 0.00000 0.03568 0.03569 -1.37629 D101 0.66186 -0.00007 0.00000 0.03535 0.03535 0.69721 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.124593 0.001800 NO RMS Displacement 0.029350 0.001200 NO Predicted change in Energy=-1.622799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.272420 -0.124357 -0.255124 2 6 0 2.397317 -1.138568 -0.181888 3 6 0 3.475220 -0.615031 0.785826 4 1 0 3.114523 -0.734215 1.812984 5 1 0 4.349395 -1.262591 0.679846 6 6 0 3.849443 0.848990 0.561423 7 1 0 4.598407 1.148544 1.298927 8 1 0 4.313043 0.988351 -0.419540 9 6 0 2.961832 -1.365503 -1.602754 10 1 0 3.657826 -2.206570 -1.571229 11 1 0 3.502186 -0.498515 -1.979025 12 1 0 2.158984 -1.609788 -2.300497 13 6 0 1.841720 -2.471608 0.336546 14 1 0 2.665835 -3.184452 0.396043 15 1 0 1.086254 -2.890989 -0.328218 16 1 0 1.434615 -2.381577 1.346336 17 6 0 1.473622 1.377785 -0.268287 18 6 0 2.609526 1.728356 0.710018 19 1 0 2.228656 1.637428 1.732953 20 1 0 2.856957 2.781939 0.556385 21 6 0 1.794193 1.829386 -1.711571 22 1 0 1.786814 2.921139 -1.741911 23 1 0 2.771923 1.492978 -2.053365 24 1 0 1.034347 1.463422 -2.404394 25 6 0 0.180513 2.068783 0.183079 26 1 0 0.384072 3.137343 0.276021 27 1 0 -0.621647 1.944983 -0.545922 28 1 0 -0.144316 1.699734 1.155112 29 8 0 0.215372 -0.538292 -0.884247 30 1 0 -0.621246 -0.840637 -0.190403 31 6 0 -1.386630 -1.105929 0.981279 32 1 0 -1.391571 -2.190518 0.866378 33 8 0 -0.558726 -0.613322 1.900548 34 1 0 0.072989 -1.275066 2.220759 35 6 0 -2.642146 -0.343223 0.744997 36 1 0 -3.100328 -0.641193 -0.197852 37 1 0 -3.343050 -0.590056 1.554102 38 1 0 -2.473167 0.733366 0.759436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516371 0.000000 3 C 2.485290 1.540272 0.000000 4 H 2.835902 2.158101 1.095153 0.000000 5 H 3.411381 2.137423 1.093045 1.757297 0.000000 6 C 2.873187 2.571297 1.527663 2.147801 2.173188 7 H 3.885556 3.502641 2.152909 2.451724 2.501767 8 H 3.241997 2.872329 2.173865 3.063959 2.505336 9 C 2.492120 1.545651 2.555795 3.476938 2.673234 10 H 3.428980 2.158652 2.849921 3.730402 2.537066 11 H 2.843182 2.204564 2.767436 3.819053 2.893297 12 H 2.678815 2.183428 3.499630 4.312819 3.714956 13 C 2.486717 1.534423 2.513375 2.611213 2.804998 14 H 3.424880 2.142836 2.721940 2.865781 2.570694 15 H 2.773852 2.193462 3.482562 3.653806 3.783645 16 H 2.772368 2.192563 2.756615 2.398677 3.192536 17 C 1.515614 2.681923 3.014774 3.388921 4.017538 18 C 2.480302 3.009948 2.499327 2.745143 3.460320 19 H 2.823248 3.376569 2.743090 2.532954 3.743885 20 H 3.408205 4.015805 3.460389 3.742822 4.312868 21 C 2.492107 3.392999 3.877889 4.553878 4.669931 22 H 3.427854 4.391767 4.663118 5.268937 5.471318 23 H 2.845690 3.250815 3.605459 4.475088 4.189513 24 H 2.682737 3.683419 4.522757 5.190666 5.285189 25 C 2.488804 3.915932 4.291999 4.372848 5.359515 26 H 3.421983 4.748290 4.888293 4.980621 5.936858 27 H 2.820323 4.330699 5.011142 5.167350 6.041713 28 H 2.706144 4.037751 4.312256 4.120308 5.403211 29 O 1.297878 2.369499 3.663556 3.964658 4.478967 30 H 2.025640 3.033242 4.217222 4.240384 5.063858 31 C 3.092365 3.958823 4.890477 4.592415 5.746076 32 H 3.552975 4.069537 5.116083 4.829262 5.818466 33 O 2.870384 3.653849 4.185132 3.676281 5.099149 34 H 2.982073 3.345720 3.750980 3.116044 4.545571 35 C 4.046229 5.185352 6.123538 5.867939 7.052030 36 H 4.403558 5.520121 6.648770 6.532724 7.526943 37 H 4.979231 6.022155 6.861464 6.464368 7.771123 38 H 3.974222 5.302061 6.099359 5.872481 7.108976 6 7 8 9 10 6 C 0.000000 7 H 1.092974 0.000000 8 H 1.093908 1.749349 0.000000 9 C 3.221101 4.173555 2.960810 0.000000 10 H 3.731135 4.514341 3.458789 1.092151 0.000000 11 H 2.896589 3.828769 2.302228 1.088683 1.762945 12 H 4.134468 5.149276 3.863716 1.091369 1.770455 13 C 3.886887 4.650914 4.318613 2.497799 2.647279 14 H 4.206772 4.829585 4.559688 2.718708 2.410488 15 H 4.734355 5.594699 5.046760 2.733010 2.937088 16 H 4.109019 4.740631 4.770752 3.473028 3.672258 17 C 2.571491 3.503283 2.869991 3.394290 4.394998 18 C 1.527337 2.153751 2.173816 3.878788 4.667619 19 H 2.149667 2.458273 3.065811 4.547756 5.266542 20 H 2.172866 2.500399 2.507902 4.676981 5.482094 21 C 3.217411 4.170163 2.953183 3.403313 4.447670 22 H 3.722041 4.504869 3.444730 4.446947 5.461064 23 H 2.900497 3.833085 2.301974 2.900006 3.834571 24 H 4.135016 5.149394 3.862018 3.515771 4.587553 25 C 3.884853 4.648628 4.313732 4.766472 5.783419 26 H 4.162549 4.770984 4.531974 5.518177 6.533545 27 H 4.734772 5.593456 5.028149 4.991747 6.049838 28 H 4.126299 4.776811 4.780549 5.162331 6.094952 29 O 4.149817 5.179060 4.397443 2.956953 3.886590 30 H 4.838093 5.780980 5.267344 3.886987 4.699246 31 C 5.604859 6.403454 6.231739 5.064951 5.759621 32 H 6.066287 6.871410 6.655931 5.072414 5.607013 33 O 4.833587 5.482896 5.628703 5.023269 5.689550 34 H 4.639678 5.215656 5.483821 4.792999 5.300747 35 C 6.602711 7.413354 7.176621 6.161295 6.966104 36 H 7.148179 8.044503 7.593591 6.264835 7.071719 37 H 7.401907 8.133548 8.062406 7.093561 7.835373 38 H 6.326767 7.104266 6.892579 6.286844 7.187788 11 12 13 14 15 11 H 0.000000 12 H 1.772700 0.000000 13 C 3.465849 2.792380 0.000000 14 H 3.681669 3.163510 1.091262 0.000000 15 H 3.779659 2.584978 1.090193 1.762314 0.000000 16 H 4.344973 3.797336 1.092482 1.750306 1.784653 17 C 3.249953 3.677661 3.913968 4.762007 4.286733 18 C 3.603712 4.517676 4.285873 4.923153 4.973594 19 H 4.467987 5.178609 4.357046 5.022846 5.104907 20 H 4.195950 5.285471 5.355258 5.971604 6.008329 21 C 2.899636 3.508251 4.763989 5.508209 4.969586 22 H 3.833113 4.580374 5.779682 6.528535 6.022470 23 H 2.122464 3.172369 4.721747 5.281023 5.003677 24 H 3.181251 3.274175 4.863029 5.666297 4.824323 25 C 4.722204 4.859463 4.837180 5.815381 5.067655 26 H 5.294084 5.685421 5.795579 6.722049 6.099095 27 H 5.003045 4.842194 5.133537 6.164896 5.133317 28 H 5.286974 5.310307 4.691960 5.685808 4.978887 29 O 3.464573 2.632773 2.805896 3.827019 2.569589 30 H 4.507650 3.574041 3.000657 4.079497 2.671796 31 C 5.747423 4.857500 3.564127 4.591866 3.319093 32 H 5.908303 4.792993 3.288451 4.203769 2.838545 33 O 5.617408 5.101732 3.414890 4.389994 3.586241 34 H 5.477280 4.990508 2.847873 3.701107 3.183582 35 C 6.722887 5.824952 4.980151 6.030673 4.641537 36 H 6.840038 5.746273 5.297154 6.330049 4.754581 37 H 7.703806 6.794863 5.648409 6.646706 5.334431 38 H 6.687416 6.025810 5.391562 6.472303 5.195038 16 17 18 19 20 16 H 0.000000 17 C 4.091617 0.000000 18 C 4.321674 1.539565 0.000000 19 H 4.114896 2.154636 1.095320 0.000000 20 H 5.413776 2.136667 1.093097 1.757549 0.000000 21 C 5.216541 1.545891 2.557161 3.477119 2.679636 22 H 6.146553 2.156757 2.848077 3.730660 2.539045 23 H 5.325273 2.210285 2.778140 3.827821 2.911949 24 H 5.386297 2.182487 3.500134 4.309790 3.718414 25 C 4.767771 1.534060 2.508717 2.604432 2.794870 26 H 5.719064 2.139962 2.669503 2.788349 2.513976 27 H 5.150531 2.188367 3.473442 3.662253 3.743830 28 H 4.380261 2.178862 2.789727 2.443109 3.246118 29 O 3.140024 2.373595 3.662151 3.954341 4.480773 30 H 2.993765 3.052201 4.224733 4.238166 5.077267 31 C 3.117686 3.988896 4.906732 4.600143 5.770968 32 H 2.873011 4.714826 5.602749 5.339491 6.547626 33 O 2.721633 3.577540 4.115658 3.586567 5.000146 34 H 1.960358 3.898043 4.211520 3.656156 5.194218 35 C 4.597442 4.574730 5.645593 5.350117 6.327901 36 H 5.096976 5.000225 6.248314 6.108862 6.912015 37 H 5.106741 5.513060 6.443654 6.003131 7.127824 38 H 5.031708 4.128999 5.179403 4.885919 5.713852 21 22 23 24 25 21 C 0.000000 22 H 1.092200 0.000000 23 H 1.089013 1.762693 0.000000 24 H 1.091466 1.769189 1.772926 0.000000 25 C 2.500194 2.648075 3.471115 2.791148 0.000000 26 H 2.765813 2.467080 3.719115 3.226375 1.091740 27 H 2.684844 2.860762 3.740724 2.535377 1.090977 28 H 3.463020 3.689694 4.340683 3.757016 1.089294 29 O 2.963620 3.895213 3.468263 2.643563 2.817311 30 H 3.908621 4.728307 4.519954 3.598809 3.040893 31 C 5.097564 5.805497 5.766884 4.891367 3.629305 32 H 5.740605 6.560057 6.279150 5.471224 4.591295 33 O 4.954842 5.591197 5.582397 5.038181 3.269535 34 H 5.297489 6.020639 5.763198 5.460362 3.917273 35 C 5.516888 6.037918 6.365108 5.167129 3.755120 36 H 5.687833 6.241674 6.517741 5.137486 4.272353 37 H 6.550541 7.036171 7.399037 6.248845 4.622189 38 H 5.051485 5.402826 5.999986 4.779692 3.026144 26 27 28 29 30 26 H 0.000000 27 H 1.763175 0.000000 28 H 1.765989 1.783679 0.000000 29 O 3.858106 2.642295 3.049119 0.000000 30 H 4.129472 2.808215 2.913993 1.128167 0.000000 31 C 4.651681 3.496513 3.073322 2.523650 1.424441 32 H 5.646905 4.437312 4.095494 2.894271 1.879459 33 O 4.194692 3.540352 2.465286 2.891356 2.104200 34 H 4.831991 4.301832 3.167375 3.194396 2.546447 35 C 4.635975 3.314328 3.252848 3.295132 2.281760 36 H 5.161680 3.599072 4.006053 3.387564 2.487103 37 H 5.423876 4.271130 3.954014 4.314000 3.242577 38 H 3.765184 2.569066 2.552248 3.398095 2.609462 31 32 33 34 35 31 C 0.000000 32 H 1.090669 0.000000 33 O 1.331593 2.061719 0.000000 34 H 1.922343 2.194843 0.969281 0.000000 35 C 1.487908 2.234092 2.397684 3.227718 0.000000 36 H 2.131453 2.540244 3.296028 4.039977 1.089808 37 H 2.102815 2.615858 2.805892 3.547252 1.098565 38 H 2.147740 3.119356 2.603995 3.556990 1.089865 36 37 38 36 H 0.000000 37 H 1.769427 0.000000 38 H 1.788616 1.771902 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8858241 0.5486985 0.4537223 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1081.7337934491 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01344 SCF Done: E(RB3LYP) = -638.734998852 A.U. after 11 cycles Convg = 0.5147D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014478 0.000128349 -0.000812513 2 6 0.000044421 0.000084981 -0.000042186 3 6 -0.000020444 -0.000049072 0.000065315 4 1 0.000127932 0.000012581 -0.000019400 5 1 -0.000023202 -0.000028688 0.000073472 6 6 0.000009118 -0.000002651 -0.000031244 7 1 -0.000001007 -0.000024995 0.000010269 8 1 0.000024688 0.000011580 0.000027487 9 6 0.000116709 0.000019651 0.000066119 10 1 0.000091241 0.000075199 0.000023903 11 1 -0.000107861 0.000025796 -0.000038919 12 1 0.000018838 -0.000106608 0.000029150 13 6 0.000078324 -0.000134019 -0.000328364 14 1 -0.000086388 -0.000072444 -0.000090483 15 1 -0.000133728 0.000068907 0.000107056 16 1 0.000656377 -0.000497363 -0.000018858 17 6 0.000073611 0.000007996 0.000107813 18 6 -0.000046343 -0.000229324 0.000175334 19 1 0.000024132 -0.000011234 0.000009929 20 1 -0.000010722 -0.000003901 -0.000000974 21 6 0.000215644 0.000159184 0.000101136 22 1 0.000001042 0.000012868 0.000041919 23 1 -0.000010960 0.000003153 0.000015927 24 1 -0.000004925 -0.000005859 0.000020972 25 6 -0.000089100 -0.000047416 -0.000099316 26 1 -0.000173328 0.000037500 -0.000339862 27 1 -0.000128034 -0.000354459 0.000268403 28 1 0.000090260 0.000245912 0.000276772 29 8 -0.000012974 -0.000041391 0.000127898 30 1 0.000095881 -0.000115967 -0.000073301 31 6 0.000263001 0.000173587 0.000249999 32 1 0.000011760 -0.000012615 -0.000026332 33 8 -0.000499424 0.000475035 0.000037450 34 1 -0.000450767 0.000155279 0.000091714 35 6 -0.000142847 0.000019990 0.000066328 36 1 0.000054937 0.000048964 -0.000060730 37 1 -0.000006953 -0.000021665 -0.000051144 38 1 -0.000034430 -0.000006840 0.000039262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812513 RMS 0.000170727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003909085 RMS 0.000470009 Search for a saddle point. Step number 39 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.03769 0.00061 0.00150 0.00200 0.00271 Eigenvalues --- 0.00375 0.00525 0.00592 0.00937 0.00975 Eigenvalues --- 0.01176 0.01381 0.01566 0.02331 0.02468 Eigenvalues --- 0.03495 0.03664 0.03831 0.03835 0.03935 Eigenvalues --- 0.04025 0.04245 0.04303 0.04358 0.04393 Eigenvalues --- 0.04452 0.04492 0.04575 0.04584 0.04663 Eigenvalues --- 0.04677 0.04747 0.04769 0.04811 0.05622 Eigenvalues --- 0.05813 0.06145 0.06462 0.06772 0.07081 Eigenvalues --- 0.07392 0.07898 0.08218 0.08656 0.10197 Eigenvalues --- 0.10429 0.10698 0.11719 0.11834 0.11899 Eigenvalues --- 0.12173 0.12312 0.12569 0.12719 0.13867 Eigenvalues --- 0.14223 0.14439 0.14534 0.14661 0.14929 Eigenvalues --- 0.15228 0.15425 0.15465 0.15836 0.17285 Eigenvalues --- 0.17484 0.18161 0.18293 0.18811 0.21005 Eigenvalues --- 0.22542 0.23745 0.25338 0.25939 0.26230 Eigenvalues --- 0.26287 0.26557 0.27037 0.27669 0.29489 Eigenvalues --- 0.30432 0.31570 0.32689 0.32756 0.32921 Eigenvalues --- 0.33539 0.33595 0.33637 0.33660 0.33767 Eigenvalues --- 0.33842 0.33906 0.33920 0.34004 0.34018 Eigenvalues --- 0.34114 0.34222 0.34505 0.34670 0.34788 Eigenvalues --- 0.34968 0.38147 0.38313 0.38624 0.39103 Eigenvalues --- 0.44313 0.51941 0.544811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58535 -0.54481 0.16791 0.15062 -0.14405 D100 D6 D96 D12 D99 1 -0.12872 -0.12510 0.12428 0.12022 -0.11183 RFO step: Lambda0=1.959418687D-06 Lambda=-3.80563770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02426111 RMS(Int)= 0.00056492 Iteration 2 RMS(Cart)= 0.00064484 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86553 0.00102 0.00000 -0.00032 -0.00031 2.86522 R2 2.86410 -0.00022 0.00000 -0.00067 -0.00066 2.86343 R3 2.45263 0.00013 0.00000 0.00126 0.00126 2.45389 R4 2.91069 0.00008 0.00000 0.00010 0.00010 2.91079 R5 2.92086 -0.00003 0.00000 -0.00033 -0.00033 2.92053 R6 2.89964 0.00025 0.00000 0.00027 0.00027 2.89991 R7 2.06954 -0.00006 0.00000 -0.00013 -0.00013 2.06941 R8 2.06556 -0.00001 0.00000 -0.00003 -0.00003 2.06552 R9 2.88687 0.00004 0.00000 0.00006 0.00006 2.88693 R10 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 R11 2.06719 -0.00001 0.00000 0.00001 0.00001 2.06719 R12 2.88625 -0.00005 0.00000 0.00044 0.00043 2.88668 R13 2.06387 0.00000 0.00000 -0.00004 -0.00004 2.06383 R14 2.05731 -0.00002 0.00000 -0.00035 -0.00035 2.05697 R15 2.06239 -0.00001 0.00000 0.00023 0.00023 2.06262 R16 2.06219 -0.00002 0.00000 0.00004 0.00004 2.06223 R17 2.06017 0.00000 0.00000 -0.00006 -0.00006 2.06011 R18 2.06449 -0.00030 0.00000 0.00000 0.00000 2.06449 R19 2.90936 0.00007 0.00000 0.00035 0.00035 2.90971 R20 2.92131 -0.00007 0.00000 0.00058 0.00058 2.92189 R21 2.89895 0.00023 0.00000 -0.00014 -0.00014 2.89882 R22 2.06986 0.00000 0.00000 -0.00023 -0.00023 2.06963 R23 2.06565 0.00000 0.00000 0.00009 0.00009 2.06574 R24 2.06396 0.00001 0.00000 -0.00021 -0.00021 2.06375 R25 2.05794 -0.00002 0.00000 -0.00021 -0.00021 2.05772 R26 2.06257 0.00000 0.00000 0.00020 0.00020 2.06278 R27 2.06309 -0.00002 0.00000 -0.00014 -0.00014 2.06295 R28 2.06165 -0.00004 0.00000 -0.00042 -0.00042 2.06122 R29 2.05847 0.00013 0.00000 0.00073 0.00073 2.05919 R30 2.13193 0.00053 0.00000 -0.00546 -0.00546 2.12647 R31 2.69180 0.00060 0.00000 0.01072 0.01072 2.70253 R32 2.06107 0.00001 0.00000 0.00005 0.00005 2.06112 R33 2.51635 -0.00025 0.00000 -0.00148 -0.00148 2.51487 R34 2.81174 0.00011 0.00000 -0.00033 -0.00033 2.81141 R35 1.83168 -0.00037 0.00000 0.00000 0.00000 1.83167 R36 2.05944 0.00001 0.00000 0.00032 0.00032 2.05976 R37 2.07599 -0.00002 0.00000 0.00016 0.00016 2.07614 R38 2.05955 -0.00001 0.00000 -0.00025 -0.00025 2.05929 A1 2.17103 -0.00016 0.00000 0.00177 0.00176 2.17279 A2 1.99795 0.00021 0.00000 0.00132 0.00128 1.99923 A3 2.00425 -0.00015 0.00000 0.00261 0.00258 2.00683 A4 1.89880 -0.00004 0.00000 -0.00077 -0.00076 1.89803 A5 1.90153 -0.00031 0.00000 -0.00004 -0.00004 1.90150 A6 1.90579 0.00066 0.00000 0.00062 0.00062 1.90641 A7 1.95181 0.00013 0.00000 0.00034 0.00034 1.95215 A8 1.91390 -0.00009 0.00000 -0.00019 -0.00019 1.91370 A9 1.89155 -0.00034 0.00000 0.00006 0.00006 1.89161 A10 1.89841 0.00002 0.00000 -0.00058 -0.00058 1.89784 A11 1.87276 0.00008 0.00000 0.00105 0.00105 1.87382 A12 1.98764 -0.00005 0.00000 -0.00029 -0.00029 1.98735 A13 1.86489 -0.00005 0.00000 -0.00023 -0.00023 1.86466 A14 1.89943 0.00010 0.00000 -0.00105 -0.00105 1.89838 A15 1.93649 -0.00009 0.00000 0.00108 0.00108 1.93757 A16 1.90858 -0.00010 0.00000 -0.00011 -0.00011 1.90847 A17 1.93653 -0.00004 0.00000 0.00075 0.00075 1.93728 A18 1.91623 0.00022 0.00000 -0.00123 -0.00123 1.91500 A19 1.85435 0.00003 0.00000 0.00009 0.00009 1.85445 A20 1.91012 0.00002 0.00000 -0.00021 -0.00021 1.90992 A21 1.93686 -0.00013 0.00000 0.00074 0.00074 1.93761 A22 1.89577 0.00000 0.00000 0.00018 0.00018 1.89594 A23 1.96283 0.00001 0.00000 0.00096 0.00096 1.96379 A24 1.93040 -0.00001 0.00000 -0.00070 -0.00070 1.92970 A25 1.88279 0.00000 0.00000 0.00020 0.00020 1.88299 A26 1.89112 0.00000 0.00000 0.00013 0.00013 1.89126 A27 1.89907 0.00000 0.00000 -0.00076 -0.00076 1.89831 A28 1.88859 -0.00004 0.00000 0.00071 0.00071 1.88930 A29 1.95961 0.00001 0.00000 -0.00015 -0.00015 1.95946 A30 1.95587 0.00045 0.00000 -0.00113 -0.00113 1.95475 A31 1.88103 -0.00003 0.00000 -0.00124 -0.00124 1.87979 A32 1.85965 -0.00036 0.00000 0.00098 0.00098 1.86063 A33 1.91462 -0.00007 0.00000 0.00087 0.00087 1.91549 A34 1.89453 0.00007 0.00000 -0.00035 -0.00035 1.89419 A35 1.90199 0.00008 0.00000 0.00071 0.00071 1.90270 A36 1.90919 -0.00024 0.00000 -0.00053 -0.00053 1.90866 A37 1.95384 -0.00007 0.00000 -0.00114 -0.00114 1.95271 A38 1.90963 0.00005 0.00000 0.00140 0.00139 1.91103 A39 1.89432 0.00010 0.00000 -0.00009 -0.00009 1.89423 A40 1.98891 -0.00003 0.00000 -0.00014 -0.00014 1.98877 A41 1.90218 0.00001 0.00000 -0.00057 -0.00057 1.90161 A42 1.93639 0.00000 0.00000 0.00009 0.00009 1.93648 A43 1.89441 0.00004 0.00000 0.00028 0.00028 1.89468 A44 1.87253 -0.00002 0.00000 0.00034 0.00034 1.87287 A45 1.86501 0.00000 0.00000 0.00003 0.00003 1.86504 A46 1.89288 -0.00004 0.00000 0.00080 0.00080 1.89368 A47 1.97030 0.00000 0.00000 -0.00062 -0.00062 1.96968 A48 1.92871 -0.00003 0.00000 0.00035 0.00035 1.92906 A49 1.88192 0.00002 0.00000 -0.00018 -0.00018 1.88174 A50 1.88896 0.00003 0.00000 0.00025 0.00025 1.88921 A51 1.89888 0.00001 0.00000 -0.00058 -0.00058 1.89830 A52 1.88468 0.00010 0.00000 0.00148 0.00148 1.88616 A53 1.95202 0.00003 0.00000 -0.00111 -0.00111 1.95091 A54 1.94047 0.00007 0.00000 0.00071 0.00071 1.94118 A55 1.88078 -0.00004 0.00000 -0.00198 -0.00198 1.87880 A56 1.88729 -0.00006 0.00000 0.00183 0.00183 1.88912 A57 1.91620 -0.00009 0.00000 -0.00087 -0.00087 1.91533 A58 1.97286 0.00216 0.00000 0.00121 0.00121 1.97407 A59 1.67195 -0.00005 0.00000 -0.00512 -0.00512 1.66684 A60 1.73643 0.00081 0.00000 0.00317 0.00317 1.73960 A61 1.80011 -0.00039 0.00000 -0.00100 -0.00100 1.79910 A62 2.03021 0.00051 0.00000 0.00085 0.00086 2.03106 A63 2.08196 -0.00015 0.00000 0.00062 0.00061 2.08257 A64 2.03156 -0.00053 0.00000 0.00020 0.00020 2.03176 A65 1.96136 -0.00002 0.00000 -0.00006 -0.00006 1.96130 A66 1.93050 -0.00004 0.00000 0.00223 0.00223 1.93272 A67 1.88203 0.00001 0.00000 -0.00127 -0.00127 1.88076 A68 1.95350 0.00003 0.00000 -0.00106 -0.00106 1.95244 A69 1.88338 0.00002 0.00000 -0.00173 -0.00172 1.88166 A70 1.92488 -0.00001 0.00000 0.00080 0.00080 1.92568 A71 1.88716 -0.00002 0.00000 0.00091 0.00091 1.88807 A72 3.27576 -0.00391 0.00000 -0.01212 -0.01212 3.26364 A73 3.61511 -0.00065 0.00000 -0.02175 -0.02176 3.59335 D1 0.68236 0.00002 0.00000 -0.00215 -0.00215 0.68021 D2 -1.44958 0.00008 0.00000 -0.00207 -0.00207 -1.45165 D3 2.77069 0.00029 0.00000 -0.00248 -0.00248 2.76821 D4 -2.97325 -0.00023 0.00000 0.01096 0.01096 -2.96229 D5 1.17800 -0.00017 0.00000 0.01104 0.01104 1.18904 D6 -0.88492 0.00004 0.00000 0.01063 0.01063 -0.87429 D7 -0.68592 -0.00013 0.00000 0.00290 0.00290 -0.68302 D8 1.44614 -0.00012 0.00000 0.00173 0.00173 1.44788 D9 -2.76854 -0.00010 0.00000 0.00173 0.00173 -2.76681 D10 2.97133 0.00003 0.00000 -0.00992 -0.00992 2.96140 D11 -1.17980 0.00004 0.00000 -0.01109 -0.01109 -1.19089 D12 0.88870 0.00006 0.00000 -0.01109 -0.01109 0.87761 D13 1.78624 0.00275 0.00000 -0.00377 -0.00378 1.78246 D14 -1.81885 0.00250 0.00000 0.00783 0.00784 -1.81101 D15 1.31140 0.00029 0.00000 -0.00268 -0.00268 1.30873 D16 -2.96033 0.00027 0.00000 -0.00268 -0.00269 -2.96302 D17 -0.81010 0.00018 0.00000 -0.00072 -0.00072 -0.81082 D18 -2.87062 -0.00005 0.00000 -0.00302 -0.00302 -2.87364 D19 -0.85917 -0.00006 0.00000 -0.00303 -0.00303 -0.86220 D20 1.29106 -0.00015 0.00000 -0.00106 -0.00106 1.29000 D21 -0.77187 -0.00045 0.00000 -0.00285 -0.00285 -0.77473 D22 1.23958 -0.00046 0.00000 -0.00286 -0.00286 1.23671 D23 -2.89338 -0.00055 0.00000 -0.00090 -0.00090 -2.89428 D24 -2.98644 -0.00027 0.00000 -0.03179 -0.03178 -3.01823 D25 1.21409 -0.00028 0.00000 -0.03274 -0.03274 1.18135 D26 -0.91313 -0.00028 0.00000 -0.03193 -0.03192 -0.94505 D27 1.19718 -0.00010 0.00000 -0.03102 -0.03102 1.16616 D28 -0.88547 -0.00010 0.00000 -0.03198 -0.03198 -0.91745 D29 -3.01269 -0.00010 0.00000 -0.03116 -0.03116 -3.04385 D30 -0.91458 0.00015 0.00000 -0.03103 -0.03103 -0.94561 D31 -2.99723 0.00015 0.00000 -0.03199 -0.03199 -3.02922 D32 1.15874 0.00015 0.00000 -0.03117 -0.03117 1.12757 D33 -3.12803 -0.00033 0.00000 -0.03454 -0.03454 3.12061 D34 1.08136 -0.00027 0.00000 -0.03338 -0.03338 1.04798 D35 -1.08274 -0.00053 0.00000 -0.03356 -0.03356 -1.11630 D36 -1.04906 -0.00003 0.00000 -0.03522 -0.03522 -1.08428 D37 -3.12285 0.00003 0.00000 -0.03405 -0.03405 3.12628 D38 0.99623 -0.00023 0.00000 -0.03423 -0.03423 0.96200 D39 1.08599 -0.00014 0.00000 -0.03488 -0.03488 1.05110 D40 -0.98781 -0.00008 0.00000 -0.03372 -0.03372 -1.02152 D41 3.13128 -0.00034 0.00000 -0.03390 -0.03390 3.09738 D42 3.11852 0.00001 0.00000 0.00186 0.00186 3.12038 D43 -1.12482 -0.00004 0.00000 0.00234 0.00234 -1.12247 D44 1.02257 -0.00008 0.00000 0.00294 0.00294 1.02552 D45 0.99757 -0.00005 0.00000 0.00356 0.00356 1.00113 D46 3.03742 -0.00010 0.00000 0.00404 0.00404 3.04146 D47 -1.09837 -0.00014 0.00000 0.00464 0.00464 -1.09373 D48 -1.04955 0.00001 0.00000 0.00384 0.00384 -1.04571 D49 0.99030 -0.00004 0.00000 0.00433 0.00433 0.99462 D50 3.13769 -0.00009 0.00000 0.00493 0.00493 -3.14057 D51 -1.02942 -0.00003 0.00000 -0.00196 -0.00196 -1.03138 D52 1.08924 0.00001 0.00000 -0.00212 -0.00212 1.08712 D53 3.13812 0.00001 0.00000 -0.00237 -0.00237 3.13575 D54 -3.12443 -0.00005 0.00000 -0.00093 -0.00093 -3.12536 D55 -1.00577 -0.00002 0.00000 -0.00109 -0.00109 -1.00686 D56 1.04312 -0.00001 0.00000 -0.00134 -0.00134 1.04177 D57 1.11777 -0.00002 0.00000 -0.00136 -0.00136 1.11641 D58 -3.04675 0.00002 0.00000 -0.00152 -0.00152 -3.04827 D59 -0.99787 0.00002 0.00000 -0.00177 -0.00177 -0.99964 D60 0.81981 0.00014 0.00000 -0.00094 -0.00093 0.81888 D61 -1.30315 0.00012 0.00000 -0.00031 -0.00031 -1.30346 D62 2.97058 0.00011 0.00000 -0.00066 -0.00066 2.96992 D63 -1.28035 0.00004 0.00000 -0.00088 -0.00088 -1.28123 D64 2.87986 0.00002 0.00000 -0.00025 -0.00025 2.87961 D65 0.87041 0.00001 0.00000 -0.00061 -0.00061 0.86980 D66 2.90216 -0.00007 0.00000 -0.00097 -0.00097 2.90119 D67 0.77919 -0.00009 0.00000 -0.00035 -0.00035 0.77885 D68 -1.23026 -0.00010 0.00000 -0.00070 -0.00070 -1.23096 D69 2.99283 -0.00010 0.00000 0.00757 0.00757 3.00039 D70 -1.20609 -0.00010 0.00000 0.00750 0.00750 -1.19859 D71 0.92490 -0.00009 0.00000 0.00657 0.00657 0.93147 D72 -1.19454 0.00000 0.00000 0.00689 0.00689 -1.18765 D73 0.88973 0.00000 0.00000 0.00682 0.00682 0.89655 D74 3.02072 0.00001 0.00000 0.00589 0.00589 3.02661 D75 0.91502 0.00009 0.00000 0.00785 0.00785 0.92287 D76 2.99929 0.00009 0.00000 0.00778 0.00778 3.00707 D77 -1.15290 0.00010 0.00000 0.00685 0.00685 -1.14605 D78 3.02962 0.00024 0.00000 0.07130 0.07131 3.10093 D79 -1.18708 0.00027 0.00000 0.06916 0.06916 -1.11792 D80 0.96191 0.00022 0.00000 0.06774 0.06774 1.02965 D81 0.95635 0.00026 0.00000 0.07122 0.07122 1.02756 D82 3.02283 0.00029 0.00000 0.06907 0.06907 3.09190 D83 -1.11136 0.00024 0.00000 0.06765 0.06765 -1.04371 D84 -1.18030 0.00026 0.00000 0.07180 0.07180 -1.10850 D85 0.88619 0.00028 0.00000 0.06966 0.06966 0.95584 D86 3.03517 0.00023 0.00000 0.06824 0.06824 3.10342 D87 -1.92932 0.00071 0.00000 0.00922 0.00923 -1.92009 D88 0.11219 0.00159 0.00000 0.01144 0.01144 0.12363 D89 2.18036 0.00104 0.00000 0.01358 0.01357 2.19392 D90 -1.55536 -0.00040 0.00000 -0.00834 -0.00834 -1.56370 D91 0.21366 0.00011 0.00000 -0.01227 -0.01227 0.20139 D92 2.80982 -0.00024 0.00000 -0.00910 -0.00910 2.80071 D93 0.97060 -0.00034 0.00000 -0.03853 -0.03854 0.93206 D94 3.02628 -0.00033 0.00000 -0.04012 -0.04012 2.98615 D95 -1.18341 -0.00033 0.00000 -0.04044 -0.04044 -1.22385 D96 -0.85269 0.00003 0.00000 -0.03194 -0.03194 -0.88463 D97 1.20299 0.00004 0.00000 -0.03353 -0.03353 1.16946 D98 -3.00670 0.00005 0.00000 -0.03385 -0.03384 -3.04054 D99 2.85122 0.00017 0.00000 -0.03529 -0.03529 2.81594 D100 -1.37629 0.00018 0.00000 -0.03687 -0.03687 -1.41316 D101 0.69721 0.00019 0.00000 -0.03719 -0.03719 0.66002 Item Value Threshold Converged? Maximum Force 0.003909 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.122909 0.001800 NO RMS Displacement 0.024267 0.001200 NO Predicted change in Energy=-2.041536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.277647 -0.126680 -0.257984 2 6 0 2.402448 -1.140909 -0.186948 3 6 0 3.480018 -0.618168 0.781650 4 1 0 3.117675 -0.736808 1.808220 5 1 0 4.354126 -1.266098 0.677569 6 6 0 3.853831 0.846177 0.558470 7 1 0 4.603937 1.144746 1.295241 8 1 0 4.315536 0.987659 -0.423087 9 6 0 2.966536 -1.365067 -1.608234 10 1 0 3.687000 -2.185064 -1.572331 11 1 0 3.478792 -0.486715 -1.996723 12 1 0 2.167295 -1.639609 -2.299027 13 6 0 1.847908 -2.475284 0.329609 14 1 0 2.664886 -3.198368 0.353967 15 1 0 1.068608 -2.877267 -0.318118 16 1 0 1.472356 -2.393944 1.352284 17 6 0 1.476017 1.375522 -0.265882 18 6 0 2.613177 1.724057 0.711984 19 1 0 2.234428 1.628868 1.735190 20 1 0 2.859415 2.778478 0.561887 21 6 0 1.795038 1.834010 -1.707663 22 1 0 1.793329 2.925815 -1.732466 23 1 0 2.770146 1.494436 -2.053437 24 1 0 1.032115 1.475244 -2.401038 25 6 0 0.181603 2.061742 0.188774 26 1 0 0.360449 3.138329 0.215448 27 1 0 -0.638689 1.879942 -0.506790 28 1 0 -0.105654 1.738859 1.189089 29 8 0 0.214354 -0.542730 -0.876469 30 1 0 -0.614393 -0.842885 -0.176940 31 6 0 -1.395712 -1.096184 0.993791 32 1 0 -1.393588 -2.181747 0.888099 33 8 0 -0.583120 -0.590707 1.918584 34 1 0 0.040968 -1.248667 2.260793 35 6 0 -2.650359 -0.341043 0.731171 36 1 0 -3.076902 -0.624049 -0.231128 37 1 0 -3.374091 -0.611664 1.512199 38 1 0 -2.491953 0.736301 0.773019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516207 0.000000 3 C 2.484519 1.540324 0.000000 4 H 2.833224 2.157670 1.095086 0.000000 5 H 3.411489 2.138249 1.093029 1.757080 0.000000 6 C 2.872241 2.571123 1.527695 2.147008 2.173980 7 H 3.885001 3.502522 2.152867 2.452013 2.501219 8 H 3.240028 2.871667 2.174434 3.063885 2.508457 9 C 2.491811 1.545476 2.555986 3.477026 2.675835 10 H 3.430660 2.158615 2.835353 3.721518 2.520239 11 H 2.828052 2.204943 2.781481 3.830215 2.919844 12 H 2.691892 2.182859 3.501021 4.311351 3.712393 13 C 2.487248 1.534569 2.513364 2.611684 2.804342 14 H 3.425520 2.143502 2.739487 2.894676 2.586874 15 H 2.759174 2.193461 3.482516 3.647129 3.792346 16 H 2.787717 2.191895 2.740385 2.379296 3.167313 17 C 1.515263 2.682709 3.014654 3.385096 4.018926 18 C 2.479860 3.010070 2.498457 2.740823 3.460220 19 H 2.823140 3.375576 2.740421 2.526239 3.740657 20 H 3.407949 4.016362 3.459863 3.738620 4.313484 21 C 2.492703 3.395831 3.879306 4.551912 4.674284 22 H 3.428957 4.392937 4.661064 5.263569 5.471571 23 H 2.842397 3.250235 3.606208 4.473435 4.193797 24 H 2.686843 3.691106 4.528146 5.192358 5.294199 25 C 2.487991 3.915392 4.291033 4.367494 5.359421 26 H 3.424277 4.758525 4.915645 5.015566 5.963387 27 H 2.785818 4.298413 4.986420 5.130003 6.019010 28 H 2.736381 4.059202 4.310294 4.111217 5.401950 29 O 1.298542 2.370867 3.663278 3.959102 4.480626 30 H 2.024682 3.031542 4.211127 4.228527 5.059197 31 C 3.107045 3.977708 4.903697 4.600337 5.761033 32 H 3.559818 4.080313 5.119389 4.825553 5.823998 33 O 2.900901 3.694537 4.219296 3.705321 5.135433 34 H 3.021998 3.402886 3.796375 3.151658 4.594588 35 C 4.056305 5.197459 6.136845 5.881061 7.065508 36 H 4.382944 5.503851 6.634679 6.522610 7.513864 37 H 5.000743 6.044469 6.892935 6.499716 7.800656 38 H 4.002198 5.329222 6.123651 5.891487 7.133548 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093912 1.749429 0.000000 9 C 3.220481 4.172578 2.959678 0.000000 10 H 3.708985 4.489029 3.432491 1.092132 0.000000 11 H 2.906246 3.842479 2.313060 1.088501 1.762910 12 H 4.145940 5.158354 3.877709 1.091492 1.770624 13 C 3.886927 4.651102 4.318299 2.497828 2.661552 14 H 4.220635 4.848563 4.566321 2.702262 2.404605 15 H 4.731797 5.592680 5.048882 2.748323 2.984656 16 H 4.098774 4.725715 4.761392 3.472150 3.674459 17 C 2.571723 3.503462 2.870195 3.396231 4.390106 18 C 1.527567 2.153814 2.174556 3.879557 4.653216 19 H 2.149358 2.458150 3.065994 4.547319 5.253165 20 H 2.173169 2.500049 2.509481 4.678660 5.465943 21 C 3.217110 4.169224 2.952856 3.408282 4.444186 22 H 3.717385 4.498748 3.439833 4.450114 5.452771 23 H 2.901150 3.833891 2.302845 2.900609 3.822408 24 H 4.137208 5.150691 3.864050 3.526740 4.597067 25 C 3.885811 4.649966 4.314792 4.767401 5.781406 26 H 4.192295 4.811186 4.547067 5.513445 6.526914 27 H 4.731404 5.592223 5.034633 4.974024 6.030857 28 H 4.107564 4.748104 4.765536 5.186302 6.116113 29 O 4.151373 5.179994 4.400834 2.964157 3.903941 30 H 4.833092 5.774856 5.264569 3.891571 4.717048 31 C 5.614264 6.411585 6.242459 5.086456 5.796947 32 H 6.067320 6.870344 6.660213 5.090120 5.645006 33 O 4.858094 5.505081 5.654334 5.063411 5.741287 34 H 4.671638 5.242271 5.520535 4.851996 5.372451 35 C 6.613909 7.426342 7.184807 6.170166 6.990611 36 H 7.128821 8.028308 7.568527 6.242490 7.070075 37 H 7.434900 8.171963 8.089099 7.106917 7.864408 38 H 6.350360 7.126794 6.916340 6.315157 7.225960 11 12 13 14 15 11 H 0.000000 12 H 1.772167 0.000000 13 C 3.467854 2.776704 0.000000 14 H 3.679844 3.117002 1.091283 0.000000 15 H 3.787010 2.581261 1.090161 1.761508 0.000000 16 H 4.345016 3.792628 1.092483 1.750960 1.785177 17 C 3.236487 3.701697 3.914283 4.766350 4.272578 18 C 3.601930 4.536435 4.285593 4.935699 4.961753 19 H 4.466689 5.192528 4.355355 5.039373 5.087284 20 H 4.194234 5.308799 5.355288 5.983625 5.997403 21 C 2.881726 3.543207 4.766895 5.507430 4.965347 22 H 3.815230 4.615619 5.781608 6.528280 6.016756 23 H 2.104840 3.200934 4.721028 5.275328 5.001835 24 H 3.162117 3.316829 4.871203 5.665567 4.825374 25 C 4.705580 4.881816 4.835391 5.819171 5.043563 26 H 5.268653 5.693502 5.808460 6.744134 6.080589 27 H 4.977411 4.844884 5.084361 6.119130 5.057816 28 H 5.286855 5.361650 4.723781 5.722721 4.995917 29 O 3.451763 2.653449 2.803192 3.817263 2.547855 30 H 4.493621 3.588288 2.997373 4.072325 2.644074 31 C 5.751123 4.881903 3.586659 4.617035 3.311530 32 H 5.910619 4.809529 3.302328 4.217822 2.828624 33 O 5.642657 5.143269 3.462133 4.449434 3.599916 34 H 5.525003 5.046390 2.915320 3.784477 3.218565 35 C 6.710374 5.837650 4.995062 6.046356 4.622137 36 H 6.790679 5.727929 5.291055 6.319620 4.719090 37 H 7.700010 6.803607 5.669292 6.670966 5.312305 38 H 6.694553 6.065559 5.417129 6.500017 5.189031 16 17 18 19 20 16 H 0.000000 17 C 4.102115 0.000000 18 C 4.320810 1.539750 0.000000 19 H 4.112225 2.154915 1.095200 0.000000 20 H 5.413189 2.137119 1.093144 1.757513 0.000000 21 C 5.229053 1.546196 2.556586 3.476835 2.678764 22 H 6.157803 2.157537 2.844593 3.728441 2.534226 23 H 5.329418 2.210038 2.779374 3.828676 2.914902 24 H 5.408499 2.183091 3.500367 4.310166 3.717037 25 C 4.782567 1.533987 2.510046 2.606314 2.797070 26 H 5.756282 2.140948 2.705826 2.846029 2.548400 27 H 5.116520 2.187341 3.476255 3.652987 3.766453 28 H 4.426829 2.179595 2.760415 2.405475 3.204032 29 O 3.158624 2.375773 3.662766 3.951872 4.482815 30 H 3.016427 3.049435 4.218601 4.228662 5.072226 31 C 3.168361 3.992860 4.909620 4.599293 5.771105 32 H 2.911036 4.713858 5.598258 5.329244 6.542039 33 O 2.792372 3.588592 4.126782 3.591479 5.004306 34 H 2.045952 3.915331 4.225182 3.656192 5.200752 35 C 4.647254 4.579048 5.654186 5.361879 6.333851 36 H 5.131811 4.972782 6.227365 6.095266 6.888100 37 H 5.166251 5.534801 6.476366 6.043607 7.159102 38 H 5.084263 4.151229 5.200167 4.905214 5.731684 21 22 23 24 25 21 C 0.000000 22 H 1.092088 0.000000 23 H 1.088901 1.762396 0.000000 24 H 1.091574 1.769347 1.772554 0.000000 25 C 2.500302 2.652441 3.471297 2.788274 0.000000 26 H 2.730869 2.427483 3.695519 3.172220 1.091666 27 H 2.714265 2.917335 3.763096 2.558034 1.090752 28 H 3.465957 3.681098 4.340961 3.775317 1.089679 29 O 2.972934 3.905982 3.473812 2.658056 2.814087 30 H 3.913341 4.734964 4.520997 3.609892 3.033845 31 C 5.105368 5.811964 5.775057 4.902188 3.620563 32 H 5.747314 6.565895 6.285192 5.484162 4.580118 33 O 4.968356 5.598536 5.600819 5.053342 3.257688 34 H 5.322434 6.036819 5.795310 5.489511 3.907922 35 C 5.517275 6.040548 6.364346 5.164324 3.753342 36 H 5.653142 6.210853 6.480491 5.098977 4.243542 37 H 6.562677 7.052930 7.409525 6.251660 4.641283 38 H 5.073169 5.425409 6.021072 4.799971 3.040730 26 27 28 29 30 26 H 0.000000 27 H 1.761659 0.000000 28 H 1.767411 1.783266 0.000000 29 O 3.842371 2.594934 3.094282 0.000000 30 H 4.117566 2.742842 2.964837 1.125280 0.000000 31 C 4.649840 3.417917 3.120875 2.529129 1.430116 32 H 5.642013 4.360379 4.137695 2.895782 1.879894 33 O 4.206745 3.462606 2.487372 2.906989 2.110875 34 H 4.850901 4.231979 3.177320 3.220376 2.556697 35 C 4.630006 3.242243 3.318313 3.291164 2.285097 36 H 5.115691 3.505830 4.053229 3.354914 2.472808 37 H 5.448926 4.215073 4.038816 4.311313 3.243854 38 H 3.770520 2.525948 2.621576 3.417722 2.630871 31 32 33 34 35 31 C 0.000000 32 H 1.090698 0.000000 33 O 1.330810 2.061593 0.000000 34 H 1.921612 2.193827 0.969280 0.000000 35 C 1.487732 2.234343 2.397031 3.225951 0.000000 36 H 2.133012 2.551988 3.292617 4.039917 1.089978 37 H 2.101783 2.603278 2.820480 3.553701 1.098648 38 H 2.146739 3.120040 2.591701 3.545315 1.089731 36 37 38 36 H 0.000000 37 H 1.768520 0.000000 38 H 1.789142 1.772445 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8859286 0.5457139 0.4521485 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.6808000158 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735186446 A.U. after 11 cycles Convg = 0.3150D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000077366 -0.000032487 -0.000022960 2 6 -0.000005865 0.000019559 0.000015979 3 6 0.000009333 -0.000000309 -0.000002569 4 1 0.000004746 -0.000004241 0.000006901 5 1 -0.000001452 0.000001221 -0.000005561 6 6 -0.000000508 0.000006350 0.000000531 7 1 -0.000002648 0.000003747 0.000005269 8 1 0.000002857 -0.000006344 0.000011260 9 6 -0.000015311 -0.000006653 0.000002973 10 1 0.000009276 0.000007023 0.000004390 11 1 -0.000002619 0.000004103 0.000003620 12 1 0.000001686 0.000002897 -0.000000882 13 6 0.000018511 -0.000008514 -0.000037069 14 1 0.000000043 -0.000001842 0.000001582 15 1 0.000007528 -0.000005201 -0.000010216 16 1 0.000040404 -0.000071344 -0.000004522 17 6 0.000015411 0.000016313 0.000019935 18 6 0.000007861 0.000011766 -0.000011029 19 1 -0.000004000 -0.000021866 0.000002222 20 1 -0.000005839 0.000001915 0.000023690 21 6 0.000002420 -0.000029481 0.000019407 22 1 0.000007652 0.000005140 0.000018092 23 1 0.000004374 0.000006571 0.000007225 24 1 -0.000012981 0.000006658 0.000013216 25 6 -0.000023368 -0.000007157 -0.000021438 26 1 -0.000012216 -0.000003631 0.000021680 27 1 -0.000001843 0.000007766 0.000007918 28 1 -0.000007245 0.000000127 0.000008658 29 8 0.000034876 0.000002965 -0.000058669 30 1 0.000069025 0.000027097 0.000014105 31 6 0.000056444 0.000031979 -0.000015942 32 1 -0.000014987 0.000008786 -0.000014697 33 8 -0.000094943 0.000033510 0.000084204 34 1 0.000004244 0.000010860 -0.000047498 35 6 -0.000032806 -0.000004424 -0.000011439 36 1 0.000011446 -0.000014380 -0.000005224 37 1 0.000007768 0.000011524 -0.000003041 38 1 0.000000090 -0.000010003 -0.000020103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094943 RMS 0.000023251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000359308 RMS 0.000044747 Search for a saddle point. Step number 40 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.03771 0.00024 0.00146 0.00180 0.00292 Eigenvalues --- 0.00456 0.00498 0.00563 0.00931 0.00977 Eigenvalues --- 0.01130 0.01339 0.01574 0.02340 0.02475 Eigenvalues --- 0.03517 0.03683 0.03831 0.03835 0.03935 Eigenvalues --- 0.04028 0.04245 0.04301 0.04361 0.04394 Eigenvalues --- 0.04466 0.04496 0.04576 0.04586 0.04669 Eigenvalues --- 0.04683 0.04747 0.04777 0.04813 0.05641 Eigenvalues --- 0.05813 0.06199 0.06463 0.06782 0.07082 Eigenvalues --- 0.07393 0.07900 0.08220 0.08658 0.10200 Eigenvalues --- 0.10425 0.10698 0.11728 0.11835 0.11900 Eigenvalues --- 0.12174 0.12313 0.12582 0.12748 0.13869 Eigenvalues --- 0.14224 0.14438 0.14534 0.14664 0.14938 Eigenvalues --- 0.15231 0.15429 0.15468 0.15843 0.17290 Eigenvalues --- 0.17490 0.18166 0.18306 0.18837 0.21008 Eigenvalues --- 0.22562 0.23770 0.25662 0.25944 0.26248 Eigenvalues --- 0.26287 0.26666 0.27348 0.27690 0.29554 Eigenvalues --- 0.30498 0.31594 0.32689 0.32757 0.32921 Eigenvalues --- 0.33540 0.33596 0.33638 0.33661 0.33775 Eigenvalues --- 0.33844 0.33907 0.33920 0.34006 0.34017 Eigenvalues --- 0.34119 0.34225 0.34513 0.34671 0.34788 Eigenvalues --- 0.34968 0.38191 0.38362 0.38780 0.39374 Eigenvalues --- 0.44357 0.51960 0.545081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58347 -0.54144 0.16748 0.15122 -0.14137 D6 D12 D96 D100 D5 1 -0.13150 0.12687 0.12658 -0.12624 -0.11744 RFO step: Lambda0=1.159706324D-10 Lambda=-3.00580422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392904 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 0.00010 0.00000 -0.00031 -0.00031 2.86491 R2 2.86343 -0.00002 0.00000 -0.00030 -0.00030 2.86313 R3 2.45389 -0.00007 0.00000 0.00017 0.00017 2.45406 R4 2.91079 0.00001 0.00000 -0.00007 -0.00007 2.91072 R5 2.92053 -0.00002 0.00000 0.00010 0.00010 2.92063 R6 2.89991 0.00004 0.00000 0.00008 0.00008 2.89999 R7 2.06941 0.00000 0.00000 0.00003 0.00003 2.06944 R8 2.06552 0.00000 0.00000 0.00001 0.00001 2.06554 R9 2.88693 0.00001 0.00000 -0.00002 -0.00002 2.88690 R10 2.06546 0.00000 0.00000 0.00001 0.00001 2.06546 R11 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06719 R12 2.88668 -0.00001 0.00000 0.00001 0.00001 2.88669 R13 2.06383 0.00000 0.00000 0.00002 0.00002 2.06385 R14 2.05697 0.00000 0.00000 0.00004 0.00004 2.05701 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06223 0.00000 0.00000 0.00001 0.00001 2.06224 R17 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R18 2.06449 -0.00002 0.00000 -0.00004 -0.00004 2.06445 R19 2.90971 0.00000 0.00000 0.00007 0.00006 2.90977 R20 2.92189 -0.00004 0.00000 -0.00008 -0.00008 2.92180 R21 2.89882 0.00004 0.00000 0.00015 0.00015 2.89896 R22 2.06963 0.00000 0.00000 0.00001 0.00001 2.06963 R23 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R24 2.06375 0.00000 0.00000 0.00003 0.00003 2.06377 R25 2.05772 0.00000 0.00000 0.00004 0.00004 2.05776 R26 2.06278 0.00001 0.00000 0.00001 0.00001 2.06279 R27 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R28 2.06122 0.00000 0.00000 -0.00002 -0.00002 2.06121 R29 2.05919 0.00001 0.00000 -0.00001 -0.00001 2.05918 R30 2.12647 -0.00002 0.00000 -0.00105 -0.00105 2.12542 R31 2.70253 0.00002 0.00000 0.00124 0.00124 2.70377 R32 2.06112 -0.00001 0.00000 0.00001 0.00001 2.06113 R33 2.51487 0.00000 0.00000 -0.00011 -0.00011 2.51476 R34 2.81141 0.00001 0.00000 -0.00005 -0.00005 2.81135 R35 1.83167 -0.00002 0.00000 0.00000 0.00000 1.83168 R36 2.05976 0.00000 0.00000 -0.00006 -0.00006 2.05970 R37 2.07614 -0.00001 0.00000 -0.00002 -0.00002 2.07613 R38 2.05929 -0.00001 0.00000 0.00004 0.00004 2.05933 A1 2.17279 0.00000 0.00000 0.00016 0.00016 2.17295 A2 1.99923 0.00003 0.00000 0.00016 0.00016 1.99939 A3 2.00683 -0.00003 0.00000 0.00013 0.00013 2.00697 A4 1.89803 -0.00002 0.00000 -0.00015 -0.00015 1.89788 A5 1.90150 -0.00003 0.00000 -0.00011 -0.00011 1.90139 A6 1.90641 0.00009 0.00000 0.00036 0.00036 1.90677 A7 1.95215 0.00002 0.00000 0.00000 0.00000 1.95215 A8 1.91370 0.00000 0.00000 0.00006 0.00006 1.91376 A9 1.89161 -0.00006 0.00000 -0.00014 -0.00014 1.89147 A10 1.89784 0.00000 0.00000 -0.00010 -0.00010 1.89774 A11 1.87382 0.00000 0.00000 0.00002 0.00002 1.87383 A12 1.98735 0.00000 0.00000 -0.00003 -0.00003 1.98733 A13 1.86466 0.00000 0.00000 0.00008 0.00008 1.86474 A14 1.89838 0.00001 0.00000 0.00010 0.00010 1.89848 A15 1.93757 -0.00001 0.00000 -0.00007 -0.00007 1.93751 A16 1.90847 -0.00001 0.00000 -0.00003 -0.00003 1.90844 A17 1.93728 -0.00001 0.00000 -0.00002 -0.00002 1.93726 A18 1.91500 0.00002 0.00000 0.00022 0.00022 1.91522 A19 1.85445 0.00000 0.00000 -0.00006 -0.00006 1.85439 A20 1.90992 0.00000 0.00000 -0.00006 -0.00006 1.90985 A21 1.93761 -0.00001 0.00000 -0.00006 -0.00006 1.93754 A22 1.89594 -0.00001 0.00000 0.00002 0.00002 1.89596 A23 1.96379 0.00000 0.00000 -0.00005 -0.00005 1.96374 A24 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A25 1.88299 0.00000 0.00000 -0.00002 -0.00002 1.88297 A26 1.89126 0.00000 0.00000 0.00000 0.00000 1.89126 A27 1.89831 0.00000 0.00000 0.00006 0.00006 1.89836 A28 1.88930 -0.00002 0.00000 -0.00019 -0.00019 1.88911 A29 1.95946 -0.00001 0.00000 -0.00006 -0.00006 1.95940 A30 1.95475 0.00008 0.00000 0.00024 0.00024 1.95499 A31 1.87979 0.00000 0.00000 0.00007 0.00007 1.87986 A32 1.86063 -0.00005 0.00000 0.00009 0.00009 1.86071 A33 1.91549 -0.00002 0.00000 -0.00015 -0.00015 1.91534 A34 1.89419 0.00001 0.00000 0.00022 0.00022 1.89440 A35 1.90270 0.00000 0.00000 -0.00019 -0.00019 1.90251 A36 1.90866 -0.00002 0.00000 0.00004 0.00004 1.90871 A37 1.95271 0.00000 0.00000 -0.00006 -0.00006 1.95264 A38 1.91103 0.00000 0.00000 0.00001 0.00001 1.91103 A39 1.89423 0.00000 0.00000 -0.00002 -0.00002 1.89421 A40 1.98877 0.00000 0.00000 0.00015 0.00015 1.98892 A41 1.90161 0.00000 0.00000 0.00006 0.00006 1.90167 A42 1.93648 0.00000 0.00000 -0.00018 -0.00018 1.93630 A43 1.89468 0.00000 0.00000 0.00005 0.00005 1.89473 A44 1.87287 0.00000 0.00000 -0.00011 -0.00011 1.87276 A45 1.86504 0.00000 0.00000 0.00002 0.00002 1.86506 A46 1.89368 -0.00001 0.00000 0.00001 0.00001 1.89369 A47 1.96968 0.00001 0.00000 -0.00002 -0.00002 1.96967 A48 1.92906 -0.00002 0.00000 -0.00017 -0.00017 1.92888 A49 1.88174 0.00000 0.00000 0.00006 0.00006 1.88180 A50 1.88921 0.00001 0.00000 0.00004 0.00004 1.88925 A51 1.89830 0.00001 0.00000 0.00009 0.00009 1.89839 A52 1.88616 0.00002 0.00000 0.00006 0.00006 1.88623 A53 1.95091 0.00001 0.00000 0.00009 0.00009 1.95100 A54 1.94118 0.00000 0.00000 0.00003 0.00003 1.94121 A55 1.87880 -0.00001 0.00000 0.00006 0.00006 1.87886 A56 1.88912 -0.00001 0.00000 -0.00022 -0.00022 1.88890 A57 1.91533 -0.00001 0.00000 -0.00003 -0.00003 1.91530 A58 1.97407 -0.00003 0.00000 -0.00017 -0.00017 1.97390 A59 1.66684 0.00000 0.00000 -0.00054 -0.00054 1.66630 A60 1.73960 0.00007 0.00000 0.00107 0.00107 1.74068 A61 1.79910 -0.00004 0.00000 -0.00076 -0.00076 1.79835 A62 2.03106 0.00004 0.00000 0.00016 0.00016 2.03123 A63 2.08257 -0.00003 0.00000 0.00004 0.00004 2.08261 A64 2.03176 -0.00002 0.00000 -0.00006 -0.00006 2.03170 A65 1.96130 -0.00002 0.00000 0.00003 0.00003 1.96133 A66 1.93272 -0.00003 0.00000 -0.00034 -0.00034 1.93238 A67 1.88076 0.00001 0.00000 0.00014 0.00014 1.88090 A68 1.95244 0.00000 0.00000 0.00013 0.00013 1.95256 A69 1.88166 0.00001 0.00000 0.00042 0.00042 1.88208 A70 1.92568 0.00001 0.00000 -0.00006 -0.00006 1.92562 A71 1.88807 0.00000 0.00000 -0.00027 -0.00027 1.88780 A72 3.26364 -0.00036 0.00000 -0.00199 -0.00199 3.26165 A73 3.59335 -0.00001 0.00000 -0.00851 -0.00851 3.58484 D1 0.68021 -0.00001 0.00000 0.00042 0.00042 0.68063 D2 -1.45165 -0.00001 0.00000 0.00058 0.00058 -1.45107 D3 2.76821 0.00003 0.00000 0.00061 0.00061 2.76882 D4 -2.96229 -0.00004 0.00000 0.00147 0.00147 -2.96082 D5 1.18904 -0.00004 0.00000 0.00163 0.00163 1.19067 D6 -0.87429 0.00000 0.00000 0.00166 0.00166 -0.87263 D7 -0.68302 -0.00001 0.00000 0.00026 0.00026 -0.68276 D8 1.44788 0.00000 0.00000 0.00021 0.00021 1.44808 D9 -2.76681 -0.00001 0.00000 0.00010 0.00010 -2.76671 D10 2.96140 0.00001 0.00000 -0.00080 -0.00080 2.96060 D11 -1.19089 0.00001 0.00000 -0.00085 -0.00085 -1.19174 D12 0.87761 0.00001 0.00000 -0.00097 -0.00097 0.87665 D13 1.78246 0.00029 0.00000 0.00065 0.00065 1.78311 D14 -1.81101 0.00027 0.00000 0.00161 0.00161 -1.80940 D15 1.30873 0.00004 0.00000 -0.00040 -0.00040 1.30832 D16 -2.96302 0.00004 0.00000 -0.00035 -0.00035 -2.96337 D17 -0.81082 0.00003 0.00000 -0.00044 -0.00044 -0.81127 D18 -2.87364 0.00000 0.00000 -0.00064 -0.00064 -2.87428 D19 -0.86220 0.00000 0.00000 -0.00059 -0.00059 -0.86279 D20 1.29000 -0.00001 0.00000 -0.00068 -0.00068 1.28931 D21 -0.77473 -0.00006 0.00000 -0.00079 -0.00079 -0.77551 D22 1.23671 -0.00006 0.00000 -0.00073 -0.00073 1.23598 D23 -2.89428 -0.00007 0.00000 -0.00082 -0.00082 -2.89510 D24 -3.01823 -0.00003 0.00000 0.00450 0.00450 -3.01372 D25 1.18135 -0.00003 0.00000 0.00455 0.00455 1.18590 D26 -0.94505 -0.00003 0.00000 0.00452 0.00452 -0.94053 D27 1.16616 0.00000 0.00000 0.00477 0.00477 1.17093 D28 -0.91745 0.00000 0.00000 0.00482 0.00482 -0.91263 D29 -3.04385 0.00000 0.00000 0.00478 0.00478 -3.03907 D30 -0.94561 0.00002 0.00000 0.00479 0.00479 -0.94082 D31 -3.02922 0.00002 0.00000 0.00484 0.00484 -3.02438 D32 1.12757 0.00002 0.00000 0.00481 0.00481 1.13237 D33 3.12061 -0.00003 0.00000 0.00223 0.00223 3.12284 D34 1.04798 -0.00001 0.00000 0.00230 0.00230 1.05028 D35 -1.11630 -0.00005 0.00000 0.00236 0.00236 -1.11394 D36 -1.08428 0.00001 0.00000 0.00230 0.00230 -1.08198 D37 3.12628 0.00002 0.00000 0.00237 0.00237 3.12865 D38 0.96200 -0.00001 0.00000 0.00243 0.00243 0.96442 D39 1.05110 0.00000 0.00000 0.00224 0.00224 1.05335 D40 -1.02152 0.00001 0.00000 0.00231 0.00231 -1.01921 D41 3.09738 -0.00002 0.00000 0.00237 0.00237 3.09975 D42 3.12038 0.00000 0.00000 -0.00005 -0.00005 3.12032 D43 -1.12247 0.00000 0.00000 -0.00015 -0.00015 -1.12262 D44 1.02552 -0.00001 0.00000 -0.00009 -0.00009 1.02542 D45 1.00113 -0.00001 0.00000 0.00002 0.00002 1.00115 D46 3.04146 -0.00001 0.00000 -0.00008 -0.00008 3.04139 D47 -1.09373 -0.00001 0.00000 -0.00002 -0.00002 -1.09375 D48 -1.04571 0.00000 0.00000 -0.00010 -0.00010 -1.04582 D49 0.99462 -0.00001 0.00000 -0.00020 -0.00020 0.99442 D50 -3.14057 -0.00001 0.00000 -0.00014 -0.00014 -3.14071 D51 -1.03138 0.00000 0.00000 0.00096 0.00096 -1.03042 D52 1.08712 0.00000 0.00000 0.00118 0.00118 1.08830 D53 3.13575 0.00000 0.00000 0.00113 0.00113 3.13688 D54 -3.12536 -0.00001 0.00000 0.00090 0.00090 -3.12446 D55 -1.00686 -0.00001 0.00000 0.00112 0.00112 -1.00574 D56 1.04177 -0.00001 0.00000 0.00107 0.00107 1.04284 D57 1.11641 0.00000 0.00000 0.00104 0.00104 1.11746 D58 -3.04827 0.00000 0.00000 0.00126 0.00126 -3.04701 D59 -0.99964 0.00000 0.00000 0.00121 0.00121 -0.99842 D60 0.81888 0.00001 0.00000 -0.00103 -0.00103 0.81785 D61 -1.30346 0.00001 0.00000 -0.00125 -0.00125 -1.30471 D62 2.96992 0.00001 0.00000 -0.00124 -0.00124 2.96868 D63 -1.28123 0.00001 0.00000 -0.00090 -0.00090 -1.28213 D64 2.87961 0.00001 0.00000 -0.00112 -0.00112 2.87849 D65 0.86980 0.00001 0.00000 -0.00111 -0.00111 0.86869 D66 2.90119 0.00000 0.00000 -0.00084 -0.00084 2.90035 D67 0.77885 0.00000 0.00000 -0.00106 -0.00106 0.77779 D68 -1.23096 0.00000 0.00000 -0.00105 -0.00105 -1.23200 D69 3.00039 -0.00001 0.00000 0.00036 0.00036 3.00075 D70 -1.19859 -0.00001 0.00000 0.00043 0.00043 -1.19817 D71 0.93147 0.00000 0.00000 0.00040 0.00040 0.93187 D72 -1.18765 0.00000 0.00000 0.00047 0.00047 -1.18719 D73 0.89655 0.00000 0.00000 0.00054 0.00054 0.89708 D74 3.02661 0.00001 0.00000 0.00051 0.00051 3.02712 D75 0.92287 0.00001 0.00000 0.00042 0.00042 0.92330 D76 3.00707 0.00001 0.00000 0.00049 0.00049 3.00757 D77 -1.14605 0.00002 0.00000 0.00047 0.00047 -1.14558 D78 3.10093 0.00000 0.00000 -0.00412 -0.00412 3.09681 D79 -1.11792 0.00000 0.00000 -0.00395 -0.00395 -1.12187 D80 1.02965 0.00000 0.00000 -0.00391 -0.00391 1.02574 D81 1.02756 0.00000 0.00000 -0.00441 -0.00441 1.02315 D82 3.09190 0.00000 0.00000 -0.00425 -0.00425 3.08765 D83 -1.04371 0.00000 0.00000 -0.00421 -0.00421 -1.04792 D84 -1.10850 -0.00001 0.00000 -0.00433 -0.00433 -1.11282 D85 0.95584 -0.00001 0.00000 -0.00417 -0.00417 0.95168 D86 3.10342 -0.00001 0.00000 -0.00412 -0.00412 3.09929 D87 -1.92009 0.00007 0.00000 0.00203 0.00203 -1.91806 D88 0.12363 0.00015 0.00000 0.00267 0.00267 0.12630 D89 2.19392 0.00012 0.00000 0.00332 0.00332 2.19725 D90 -1.56370 0.00000 0.00000 0.00241 0.00241 -1.56129 D91 0.20139 0.00005 0.00000 0.00241 0.00241 0.20380 D92 2.80071 0.00002 0.00000 0.00268 0.00268 2.80340 D93 0.93206 -0.00002 0.00000 0.00511 0.00511 0.93718 D94 2.98615 -0.00002 0.00000 0.00551 0.00551 2.99166 D95 -1.22385 -0.00001 0.00000 0.00535 0.00535 -1.21850 D96 -0.88463 0.00001 0.00000 0.00623 0.00623 -0.87840 D97 1.16946 0.00002 0.00000 0.00663 0.00663 1.17609 D98 -3.04054 0.00002 0.00000 0.00646 0.00646 -3.03408 D99 2.81594 0.00002 0.00000 0.00591 0.00591 2.82185 D100 -1.41316 0.00003 0.00000 0.00631 0.00631 -1.40685 D101 0.66002 0.00003 0.00000 0.00615 0.00615 0.66617 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.022099 0.001800 NO RMS Displacement 0.003921 0.001200 NO Predicted change in Energy=-1.502839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278792 -0.127278 -0.257081 2 6 0 2.403824 -1.141109 -0.187474 3 6 0 3.481898 -0.618341 0.780488 4 1 0 3.120120 -0.737208 1.807245 5 1 0 4.356071 -1.266087 0.675746 6 6 0 3.855361 0.846065 0.557195 7 1 0 4.605845 1.144672 1.293570 8 1 0 4.316570 0.987642 -0.424579 9 6 0 2.966854 -1.364142 -1.609415 10 1 0 3.684187 -2.186978 -1.575542 11 1 0 3.482454 -0.486835 -1.995893 12 1 0 2.166461 -1.634006 -2.300716 13 6 0 1.850535 -2.476228 0.328621 14 1 0 2.668620 -3.198036 0.353919 15 1 0 1.072576 -2.879356 -0.320025 16 1 0 1.473539 -2.395516 1.350790 17 6 0 1.476489 1.374851 -0.264958 18 6 0 2.614833 1.724017 0.711358 19 1 0 2.237253 1.629813 1.735091 20 1 0 2.861024 2.778266 0.559989 21 6 0 1.793383 1.833460 -1.707125 22 1 0 1.791571 2.925279 -1.731850 23 1 0 2.767999 1.493899 -2.054352 24 1 0 1.029358 1.474652 -2.399275 25 6 0 0.182296 2.060535 0.191398 26 1 0 0.361957 3.136878 0.222115 27 1 0 -0.637803 1.881867 -0.505192 28 1 0 -0.105771 1.734440 1.190428 29 8 0 0.214305 -0.543785 -0.873386 30 1 0 -0.612827 -0.842798 -0.172356 31 6 0 -1.398528 -1.094797 0.996524 32 1 0 -1.394569 -2.180513 0.892424 33 8 0 -0.590979 -0.586791 1.924261 34 1 0 0.033825 -1.242803 2.268897 35 6 0 -2.652735 -0.341532 0.726676 36 1 0 -3.077295 -0.631236 -0.234473 37 1 0 -3.377772 -0.606553 1.508400 38 1 0 -2.494544 0.736121 0.761325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516045 0.000000 3 C 2.484224 1.540287 0.000000 4 H 2.832657 2.157574 1.095100 0.000000 5 H 3.411260 2.138233 1.093034 1.757151 0.000000 6 C 2.872133 2.571060 1.527684 2.147081 2.173925 7 H 3.884798 3.502454 2.152841 2.452083 2.501171 8 H 3.240246 2.871654 2.174406 3.063925 2.508300 9 C 2.491624 1.545529 2.555998 3.477083 2.676098 10 H 3.430252 2.158681 2.837679 3.723339 2.523444 11 H 2.829995 2.204971 2.779494 3.828555 2.916864 12 H 2.689727 2.182906 3.500824 4.311503 3.713365 13 C 2.487469 1.534610 2.513419 2.611966 2.804041 14 H 3.425566 2.143403 2.738287 2.893387 2.585245 15 H 2.760511 2.193466 3.482550 3.647810 3.791508 16 H 2.787127 2.192082 2.741734 2.381085 3.168641 17 C 1.515103 2.682537 3.014538 3.384722 4.018890 18 C 2.479954 3.010211 2.498644 2.741152 3.460333 19 H 2.823962 3.376686 2.741278 2.527340 3.741369 20 H 3.407821 4.016121 3.459919 3.739162 4.313392 21 C 2.492373 3.395590 3.879514 4.551852 4.674680 22 H 3.428701 4.392659 4.661147 5.263464 5.471812 23 H 2.841854 3.249787 3.606594 4.473674 4.194392 24 H 2.686521 3.690992 4.528406 5.192150 5.294755 25 C 2.487963 3.915258 4.290778 4.366822 5.359236 26 H 3.424169 4.757957 4.914009 5.012848 5.961949 27 H 2.787752 4.300095 4.987579 5.131170 6.020216 28 H 2.734647 4.057765 4.309872 4.110460 5.401490 29 O 1.298631 2.370920 3.663062 3.958151 4.480598 30 H 2.024196 3.031402 4.210115 4.226685 5.058498 31 C 3.110573 3.982697 4.908385 4.604707 5.766077 32 H 3.561460 4.083421 5.121801 4.827260 5.826918 33 O 2.909544 3.706149 4.230549 3.715989 5.147187 34 H 3.029011 3.414820 3.807168 3.161324 4.606570 35 C 4.058398 5.200364 6.141111 5.886429 7.069707 36 H 4.385200 5.504983 6.637268 6.525932 7.515747 37 H 5.003021 6.048850 6.898193 6.506073 7.806447 38 H 4.002584 5.330874 6.128034 5.898229 7.137723 6 7 8 9 10 6 C 0.000000 7 H 1.092996 0.000000 8 H 1.093909 1.749393 0.000000 9 C 3.220040 4.172261 2.959131 0.000000 10 H 3.711767 4.492344 3.435526 1.092141 0.000000 11 H 2.904124 3.839843 2.310597 1.088521 1.762918 12 H 4.143765 5.156602 3.875035 1.091491 1.770634 13 C 3.887056 4.651212 4.318221 2.497776 2.659282 14 H 4.219529 4.847154 4.565271 2.703107 2.403421 15 H 4.732036 5.592896 5.048574 2.747123 2.979299 16 H 4.100087 4.727319 4.762407 3.472252 3.673401 17 C 2.571884 3.503550 2.870796 3.395708 4.390693 18 C 1.527572 2.153774 2.174514 3.878999 4.655031 19 H 2.149413 2.457749 3.065961 4.547725 5.255645 20 H 2.173043 2.500234 2.508849 4.677292 5.467334 21 C 3.217740 4.169957 2.954117 3.407527 4.444814 22 H 3.717807 4.499318 3.440787 4.449204 5.453586 23 H 2.902106 3.835130 2.304458 2.899295 3.823285 24 H 4.137890 5.151432 3.865536 3.526546 4.597193 25 C 3.885892 4.649879 4.315408 4.767085 5.781581 26 H 4.190940 4.809104 4.547130 5.513545 6.527804 27 H 4.731815 5.592392 5.035072 4.974880 6.031645 28 H 4.108621 4.749504 4.766871 5.184724 6.114891 29 O 4.151570 5.179982 4.401735 2.965004 3.902972 30 H 4.832102 5.773518 5.264321 3.892436 4.715939 31 C 5.618123 6.415291 6.246473 5.091171 5.800204 32 H 6.069128 6.871881 6.662493 5.093885 5.646650 33 O 4.867431 5.513866 5.663914 5.074378 5.752066 34 H 4.679469 5.249254 5.529159 4.864020 5.384823 35 C 6.617736 7.430825 7.187719 6.171129 6.990169 36 H 7.132382 8.032397 7.571403 6.241743 7.066571 37 H 7.438623 8.176251 8.092018 7.109781 7.866365 38 H 6.354137 7.132021 6.918158 6.313349 7.223723 11 12 13 14 15 11 H 0.000000 12 H 1.772218 0.000000 13 C 3.467594 2.778949 0.000000 14 H 3.678934 3.121768 1.091288 0.000000 15 H 3.786846 2.582753 1.090172 1.761566 0.000000 16 H 4.345008 3.793881 1.092461 1.751003 1.785076 17 C 3.238194 3.697782 3.914468 4.766077 4.273694 18 C 3.601366 4.533205 4.286339 4.935308 4.963200 19 H 4.466650 5.190882 4.357440 5.040024 5.090440 20 H 4.192802 5.304168 5.355775 5.982948 5.998471 21 C 2.884461 3.537634 4.766648 5.507258 4.965303 22 H 3.817240 4.609906 5.781462 6.527989 6.016975 23 H 2.106458 3.194735 4.720403 5.274836 5.000770 24 H 3.166674 3.311567 4.870853 5.665799 4.825198 25 C 4.707905 4.878235 4.835708 5.819003 5.045460 26 H 5.271466 5.690540 5.808113 6.743086 6.082267 27 H 4.980909 4.842434 5.087245 6.121758 5.062502 28 H 5.287917 5.357010 4.722242 5.720692 4.995706 29 O 3.456018 2.652690 2.802929 3.817721 2.549065 30 H 4.497035 3.588923 2.997870 4.073329 2.647633 31 C 5.757444 4.885865 3.593168 4.623662 3.320287 32 H 5.915765 4.814119 3.306966 4.223132 2.836409 33 O 5.654242 5.152724 3.475202 4.462014 3.613875 34 H 5.536512 5.057918 2.930264 3.798977 3.234166 35 C 6.713720 5.836116 4.999482 6.051065 4.627535 36 H 6.793655 5.724673 5.291936 6.320618 4.720465 37 H 7.704356 6.804671 5.676509 6.678882 5.321124 38 H 6.694952 6.059585 5.420898 6.503987 5.192816 16 17 18 19 20 16 H 0.000000 17 C 4.101990 0.000000 18 C 4.322266 1.539785 0.000000 19 H 4.115121 2.154986 1.095203 0.000000 20 H 5.414656 2.137065 1.093143 1.757526 0.000000 21 C 5.228516 1.546152 2.556524 3.476685 2.678119 22 H 6.157489 2.157516 2.844302 3.727806 2.533352 23 H 5.328993 2.210000 2.779490 3.828843 2.914281 24 H 5.407262 2.182932 3.500278 4.309996 3.716403 25 C 4.782038 1.534066 2.510147 2.606023 2.797603 26 H 5.754729 2.141065 2.703883 2.842019 2.547174 27 H 5.118441 2.187466 3.476284 3.653538 3.765625 28 H 4.424531 2.179679 2.762482 2.407772 3.207632 29 O 3.156191 2.375806 3.662905 3.952341 4.482823 30 H 3.013939 3.048243 4.217497 4.227897 5.071101 31 C 3.172719 3.994524 4.912647 4.603030 5.773644 32 H 2.912450 4.714141 5.599415 5.330929 6.542941 33 O 2.804031 3.593765 4.133788 3.598335 5.010107 34 H 2.060205 3.918395 4.229605 3.659504 5.204077 35 C 4.651291 4.580371 5.658092 5.367968 6.337386 36 H 5.131845 4.976169 6.232346 6.102126 6.893439 37 H 5.173050 5.534854 6.479055 6.048242 7.160940 38 H 5.089234 4.150944 5.204246 4.912923 5.735242 21 22 23 24 25 21 C 0.000000 22 H 1.092101 0.000000 23 H 1.088920 1.762461 0.000000 24 H 1.091581 1.769391 1.772630 0.000000 25 C 2.500310 2.652627 3.471359 2.787895 0.000000 26 H 2.733102 2.430339 3.697394 3.174918 1.091667 27 H 2.712499 2.914663 3.761636 2.555935 1.090743 28 H 3.465892 3.682081 4.341085 3.773855 1.089671 29 O 2.973196 3.906294 3.473930 2.658333 2.813764 30 H 3.912507 4.734084 4.520182 3.609227 3.032140 31 C 5.106143 5.812209 5.776603 4.901852 3.619855 32 H 5.747405 6.565624 6.285838 5.483698 4.578693 33 O 4.972902 5.601636 5.607260 5.056481 3.257162 34 H 5.326179 6.038920 5.801356 5.492493 3.905136 35 C 5.515609 6.038896 6.362962 5.160224 3.754177 36 H 5.653930 6.212632 6.480403 5.097620 4.248755 37 H 6.560038 7.049480 7.407807 6.246930 4.639174 38 H 5.067910 5.420251 6.016363 4.790898 3.040454 26 27 28 29 30 26 H 0.000000 27 H 1.761689 0.000000 28 H 1.767268 1.783233 0.000000 29 O 3.843072 2.597198 3.090645 0.000000 30 H 4.116264 2.745032 2.959128 1.124722 0.000000 31 C 4.648236 3.419705 3.116633 2.530100 1.430772 32 H 5.639978 4.362219 4.132392 2.895763 1.879989 33 O 4.203701 3.463914 2.482348 2.911557 2.112301 34 H 4.845472 4.232046 3.169631 3.224150 2.556928 35 C 4.630582 3.243602 3.318396 3.289533 2.284896 36 H 5.122071 3.512847 4.056688 3.354174 2.474312 37 H 5.445492 4.213575 4.035758 4.310436 3.244329 38 H 3.770144 2.522754 2.624311 3.412961 2.627851 31 32 33 34 35 31 C 0.000000 32 H 1.090702 0.000000 33 O 1.330752 2.061648 0.000000 34 H 1.921581 2.194148 0.969281 0.000000 35 C 1.487704 2.234348 2.396915 3.226196 0.000000 36 H 2.132721 2.549848 3.293003 4.039795 1.089948 37 H 2.101858 2.605738 2.817720 3.552768 1.098638 38 H 2.146819 3.119918 2.593468 3.547050 1.089752 36 37 38 36 H 0.000000 37 H 1.768757 0.000000 38 H 1.789099 1.772283 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860203 0.5448481 0.4516674 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.4016127057 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735186811 A.U. after 10 cycles Convg = 0.2181D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000334 -0.000003685 0.000062990 2 6 -0.000002881 0.000004852 -0.000017469 3 6 0.000001271 -0.000015405 0.000014265 4 1 -0.000003104 -0.000005679 0.000001969 5 1 0.000000490 0.000002080 -0.000004401 6 6 0.000001996 0.000008868 0.000000671 7 1 -0.000001953 0.000007461 0.000004212 8 1 -0.000004074 -0.000007681 0.000005089 9 6 0.000006631 -0.000005015 0.000002615 10 1 0.000022094 0.000020996 0.000003969 11 1 -0.000015138 0.000011831 -0.000007100 12 1 0.000008315 -0.000017569 0.000002561 13 6 -0.000024293 0.000013881 -0.000004933 14 1 0.000000660 -0.000000343 -0.000011775 15 1 0.000001239 -0.000002935 -0.000008872 16 1 -0.000013324 0.000008969 -0.000002891 17 6 0.000000734 0.000004827 -0.000019511 18 6 -0.000003428 0.000001717 0.000000735 19 1 -0.000006365 -0.000031830 0.000002879 20 1 -0.000013683 0.000006418 0.000035752 21 6 0.000012880 0.000004503 0.000007277 22 1 0.000003942 0.000004570 0.000007461 23 1 0.000000434 0.000007947 0.000007184 24 1 -0.000000140 0.000009124 0.000004762 25 6 0.000009895 0.000010281 0.000001989 26 1 -0.000002374 0.000001053 -0.000011647 27 1 -0.000004180 -0.000011859 0.000004475 28 1 0.000010237 0.000007667 0.000005213 29 8 0.000006335 0.000021340 -0.000024905 30 1 -0.000002626 -0.000008150 -0.000017359 31 6 -0.000020339 0.000005543 0.000004141 32 1 -0.000000871 -0.000000636 -0.000009942 33 8 0.000007555 -0.000020279 -0.000011858 34 1 0.000019867 -0.000012573 0.000000294 35 6 0.000009901 -0.000001117 -0.000011714 36 1 -0.000003647 -0.000003441 -0.000006530 37 1 -0.000002772 -0.000011753 -0.000008079 38 1 0.000000383 -0.000003979 -0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062990 RMS 0.000011930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125589 RMS 0.000016121 Search for a saddle point. Step number 41 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.03778 0.00129 0.00169 0.00232 0.00288 Eigenvalues --- 0.00393 0.00494 0.00571 0.00915 0.00978 Eigenvalues --- 0.01072 0.01319 0.01576 0.02336 0.02475 Eigenvalues --- 0.03416 0.03661 0.03832 0.03835 0.03935 Eigenvalues --- 0.04027 0.04245 0.04298 0.04360 0.04393 Eigenvalues --- 0.04462 0.04494 0.04576 0.04586 0.04668 Eigenvalues --- 0.04681 0.04747 0.04772 0.04808 0.05634 Eigenvalues --- 0.05813 0.06188 0.06464 0.06783 0.07082 Eigenvalues --- 0.07393 0.07897 0.08219 0.08659 0.10201 Eigenvalues --- 0.10405 0.10669 0.11727 0.11835 0.11899 Eigenvalues --- 0.12174 0.12313 0.12582 0.12743 0.13868 Eigenvalues --- 0.14221 0.14439 0.14533 0.14665 0.14933 Eigenvalues --- 0.15232 0.15433 0.15469 0.15852 0.17291 Eigenvalues --- 0.17481 0.18165 0.18306 0.18832 0.21011 Eigenvalues --- 0.22564 0.23769 0.25632 0.25943 0.26247 Eigenvalues --- 0.26287 0.26651 0.27308 0.27695 0.29545 Eigenvalues --- 0.30513 0.31602 0.32689 0.32757 0.32921 Eigenvalues --- 0.33540 0.33595 0.33637 0.33661 0.33773 Eigenvalues --- 0.33843 0.33906 0.33920 0.34007 0.34016 Eigenvalues --- 0.34118 0.34227 0.34511 0.34671 0.34785 Eigenvalues --- 0.34968 0.38188 0.38356 0.38760 0.39331 Eigenvalues --- 0.44381 0.51962 0.545351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58604 -0.54302 0.16789 0.15309 -0.13897 D96 D6 D12 D100 D11 1 0.13051 -0.12969 0.12611 -0.12363 0.11493 RFO step: Lambda0=1.670874740D-08 Lambda=-1.94468236D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239175 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86491 -0.00003 0.00000 0.00032 0.00032 2.86524 R2 2.86313 0.00001 0.00000 0.00032 0.00032 2.86345 R3 2.45406 0.00000 0.00000 -0.00027 -0.00027 2.45379 R4 2.91072 0.00000 0.00000 0.00012 0.00012 2.91084 R5 2.92063 0.00000 0.00000 -0.00011 -0.00011 2.92052 R6 2.89999 -0.00001 0.00000 0.00001 0.00001 2.90000 R7 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R8 2.06554 0.00000 0.00000 -0.00002 -0.00002 2.06552 R9 2.88690 0.00000 0.00000 0.00006 0.00006 2.88697 R10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 R11 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06718 R12 2.88669 0.00000 0.00000 -0.00004 -0.00004 2.88666 R13 2.06385 0.00000 0.00000 -0.00001 -0.00001 2.06384 R14 2.05701 0.00000 0.00000 -0.00006 -0.00006 2.05695 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06224 0.00000 0.00000 0.00002 0.00002 2.06225 R17 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R18 2.06445 0.00001 0.00000 0.00006 0.00006 2.06451 R19 2.90977 -0.00001 0.00000 -0.00017 -0.00017 2.90961 R20 2.92180 0.00000 0.00000 -0.00006 -0.00006 2.92175 R21 2.89896 -0.00001 0.00000 -0.00008 -0.00008 2.89889 R22 2.06963 0.00000 0.00000 0.00001 0.00001 2.06965 R23 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06573 R24 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 R25 2.05776 0.00000 0.00000 -0.00006 -0.00006 2.05770 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06295 0.00000 0.00000 -0.00001 -0.00001 2.06295 R28 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R29 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R30 2.12542 -0.00001 0.00000 0.00096 0.00096 2.12637 R31 2.70377 0.00000 0.00000 -0.00125 -0.00125 2.70251 R32 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R33 2.51476 0.00001 0.00000 0.00015 0.00015 2.51491 R34 2.81135 -0.00001 0.00000 0.00006 0.00006 2.81141 R35 1.83168 0.00002 0.00000 0.00001 0.00001 1.83168 R36 2.05970 0.00000 0.00000 0.00001 0.00001 2.05971 R37 2.07613 0.00000 0.00000 -0.00002 -0.00002 2.07611 R38 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05932 A1 2.17295 0.00001 0.00000 -0.00007 -0.00007 2.17287 A2 1.99939 0.00000 0.00000 -0.00020 -0.00020 1.99919 A3 2.00697 -0.00001 0.00000 0.00000 0.00000 2.00697 A4 1.89788 0.00000 0.00000 0.00035 0.00035 1.89824 A5 1.90139 0.00002 0.00000 -0.00002 -0.00002 1.90136 A6 1.90677 -0.00002 0.00000 -0.00007 -0.00007 1.90670 A7 1.95215 -0.00001 0.00000 -0.00003 -0.00003 1.95212 A8 1.91376 0.00001 0.00000 -0.00003 -0.00003 1.91374 A9 1.89147 0.00000 0.00000 -0.00021 -0.00021 1.89126 A10 1.89774 0.00000 0.00000 0.00012 0.00012 1.89785 A11 1.87383 0.00000 0.00000 -0.00012 -0.00012 1.87371 A12 1.98733 0.00000 0.00000 0.00014 0.00014 1.98746 A13 1.86474 0.00000 0.00000 -0.00006 -0.00006 1.86469 A14 1.89848 -0.00001 0.00000 -0.00011 -0.00011 1.89837 A15 1.93751 0.00000 0.00000 0.00002 0.00002 1.93753 A16 1.90844 0.00000 0.00000 0.00005 0.00005 1.90850 A17 1.93726 0.00000 0.00000 -0.00001 -0.00001 1.93725 A18 1.91522 -0.00001 0.00000 -0.00035 -0.00035 1.91487 A19 1.85439 0.00000 0.00000 0.00006 0.00006 1.85445 A20 1.90985 0.00000 0.00000 0.00008 0.00008 1.90993 A21 1.93754 0.00001 0.00000 0.00018 0.00018 1.93772 A22 1.89596 0.00000 0.00000 -0.00009 -0.00009 1.89587 A23 1.96374 0.00000 0.00000 0.00010 0.00010 1.96384 A24 1.92970 0.00000 0.00000 -0.00003 -0.00003 1.92967 A25 1.88297 0.00000 0.00000 0.00002 0.00002 1.88298 A26 1.89126 0.00000 0.00000 0.00005 0.00005 1.89132 A27 1.89836 0.00000 0.00000 -0.00005 -0.00005 1.89831 A28 1.88911 0.00000 0.00000 -0.00003 -0.00003 1.88907 A29 1.95940 0.00000 0.00000 0.00002 0.00002 1.95942 A30 1.95499 -0.00001 0.00000 0.00018 0.00018 1.95517 A31 1.87986 0.00000 0.00000 -0.00012 -0.00012 1.87974 A32 1.86071 0.00001 0.00000 -0.00021 -0.00021 1.86050 A33 1.91534 0.00000 0.00000 0.00013 0.00013 1.91548 A34 1.89440 -0.00001 0.00000 -0.00042 -0.00042 1.89399 A35 1.90251 0.00000 0.00000 0.00012 0.00012 1.90263 A36 1.90871 0.00001 0.00000 0.00011 0.00011 1.90882 A37 1.95264 0.00001 0.00000 0.00021 0.00021 1.95285 A38 1.91103 0.00000 0.00000 0.00012 0.00012 1.91116 A39 1.89421 -0.00001 0.00000 -0.00015 -0.00015 1.89406 A40 1.98892 0.00000 0.00000 -0.00031 -0.00031 1.98862 A41 1.90167 0.00000 0.00000 -0.00021 -0.00021 1.90146 A42 1.93630 0.00000 0.00000 0.00042 0.00042 1.93672 A43 1.89473 0.00000 0.00000 -0.00019 -0.00019 1.89455 A44 1.87276 0.00000 0.00000 0.00030 0.00030 1.87305 A45 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A46 1.89369 0.00000 0.00000 -0.00009 -0.00009 1.89361 A47 1.96967 0.00000 0.00000 0.00014 0.00014 1.96981 A48 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A49 1.88180 0.00000 0.00000 -0.00009 -0.00009 1.88171 A50 1.88925 0.00000 0.00000 -0.00002 -0.00002 1.88923 A51 1.89839 0.00000 0.00000 0.00004 0.00004 1.89843 A52 1.88623 -0.00001 0.00000 -0.00004 -0.00004 1.88618 A53 1.95100 0.00000 0.00000 -0.00006 -0.00006 1.95094 A54 1.94121 0.00000 0.00000 0.00006 0.00006 1.94127 A55 1.87886 0.00000 0.00000 -0.00009 -0.00009 1.87877 A56 1.88890 0.00000 0.00000 0.00011 0.00011 1.88901 A57 1.91530 0.00000 0.00000 0.00002 0.00002 1.91532 A58 1.97390 -0.00009 0.00000 -0.00023 -0.00023 1.97368 A59 1.66630 0.00000 0.00000 0.00034 0.00034 1.66664 A60 1.74068 -0.00003 0.00000 -0.00031 -0.00031 1.74036 A61 1.79835 0.00002 0.00000 0.00057 0.00057 1.79892 A62 2.03123 -0.00001 0.00000 -0.00015 -0.00015 2.03108 A63 2.08261 0.00000 0.00000 -0.00024 -0.00024 2.08237 A64 2.03170 0.00002 0.00000 0.00005 0.00005 2.03176 A65 1.96133 0.00001 0.00000 -0.00008 -0.00008 1.96125 A66 1.93238 0.00000 0.00000 -0.00007 -0.00007 1.93231 A67 1.88090 -0.00001 0.00000 0.00004 0.00004 1.88095 A68 1.95256 0.00000 0.00000 0.00001 0.00001 1.95257 A69 1.88208 0.00000 0.00000 -0.00007 -0.00007 1.88200 A70 1.92562 0.00000 0.00000 0.00001 0.00001 1.92563 A71 1.88780 0.00000 0.00000 0.00009 0.00009 1.88789 A72 3.26165 0.00013 0.00000 0.00107 0.00107 3.26273 A73 3.58484 0.00003 0.00000 0.00473 0.00473 3.58957 D1 0.68063 0.00000 0.00000 -0.00121 -0.00121 0.67942 D2 -1.45107 0.00000 0.00000 -0.00137 -0.00137 -1.45244 D3 2.76882 0.00000 0.00000 -0.00107 -0.00107 2.76775 D4 -2.96082 0.00000 0.00000 -0.00181 -0.00181 -2.96263 D5 1.19067 0.00000 0.00000 -0.00197 -0.00197 1.18870 D6 -0.87263 0.00000 0.00000 -0.00167 -0.00167 -0.87430 D7 -0.68276 0.00000 0.00000 -0.00032 -0.00032 -0.68308 D8 1.44808 0.00000 0.00000 -0.00025 -0.00025 1.44784 D9 -2.76671 0.00000 0.00000 -0.00029 -0.00029 -2.76700 D10 2.96060 -0.00001 0.00000 0.00034 0.00034 2.96094 D11 -1.19174 0.00000 0.00000 0.00041 0.00041 -1.19133 D12 0.87665 0.00000 0.00000 0.00037 0.00037 0.87701 D13 1.78311 -0.00008 0.00000 0.00003 0.00003 1.78315 D14 -1.80940 -0.00008 0.00000 -0.00053 -0.00053 -1.80993 D15 1.30832 -0.00001 0.00000 0.00138 0.00138 1.30971 D16 -2.96337 -0.00001 0.00000 0.00132 0.00132 -2.96205 D17 -0.81127 -0.00001 0.00000 0.00135 0.00135 -0.80992 D18 -2.87428 0.00001 0.00000 0.00157 0.00157 -2.87271 D19 -0.86279 0.00001 0.00000 0.00150 0.00150 -0.86128 D20 1.28931 0.00001 0.00000 0.00154 0.00154 1.29085 D21 -0.77551 0.00001 0.00000 0.00127 0.00127 -0.77424 D22 1.23598 0.00001 0.00000 0.00120 0.00120 1.23719 D23 -2.89510 0.00002 0.00000 0.00124 0.00124 -2.89386 D24 -3.01372 -0.00001 0.00000 -0.00562 -0.00562 -3.01935 D25 1.18590 -0.00001 0.00000 -0.00564 -0.00564 1.18026 D26 -0.94053 -0.00001 0.00000 -0.00563 -0.00563 -0.94616 D27 1.17093 -0.00001 0.00000 -0.00603 -0.00603 1.16490 D28 -0.91263 -0.00001 0.00000 -0.00605 -0.00605 -0.91868 D29 -3.03907 -0.00001 0.00000 -0.00604 -0.00604 -3.04510 D30 -0.94082 -0.00002 0.00000 -0.00584 -0.00584 -0.94666 D31 -3.02438 -0.00002 0.00000 -0.00586 -0.00586 -3.03024 D32 1.13237 -0.00002 0.00000 -0.00584 -0.00584 1.12653 D33 3.12284 0.00001 0.00000 -0.00116 -0.00116 3.12168 D34 1.05028 0.00001 0.00000 -0.00101 -0.00101 1.04928 D35 -1.11394 0.00001 0.00000 -0.00134 -0.00134 -1.11528 D36 -1.08198 0.00000 0.00000 -0.00079 -0.00079 -1.08277 D37 3.12865 0.00000 0.00000 -0.00063 -0.00063 3.12801 D38 0.96442 0.00000 0.00000 -0.00097 -0.00097 0.96346 D39 1.05335 0.00000 0.00000 -0.00098 -0.00098 1.05237 D40 -1.01921 0.00000 0.00000 -0.00082 -0.00082 -1.02003 D41 3.09975 0.00000 0.00000 -0.00115 -0.00115 3.09860 D42 3.12032 0.00000 0.00000 -0.00023 -0.00023 3.12009 D43 -1.12262 0.00000 0.00000 -0.00013 -0.00013 -1.12276 D44 1.02542 0.00000 0.00000 -0.00015 -0.00015 1.02527 D45 1.00115 0.00000 0.00000 -0.00039 -0.00039 1.00076 D46 3.04139 0.00000 0.00000 -0.00029 -0.00029 3.04109 D47 -1.09375 0.00001 0.00000 -0.00031 -0.00031 -1.09406 D48 -1.04582 0.00000 0.00000 -0.00027 -0.00027 -1.04609 D49 0.99442 0.00000 0.00000 -0.00017 -0.00017 0.99425 D50 -3.14071 0.00000 0.00000 -0.00019 -0.00019 -3.14090 D51 -1.03042 0.00000 0.00000 -0.00175 -0.00175 -1.03217 D52 1.08830 -0.00001 0.00000 -0.00235 -0.00235 1.08595 D53 3.13688 -0.00001 0.00000 -0.00223 -0.00223 3.13465 D54 -3.12446 0.00000 0.00000 -0.00165 -0.00165 -3.12611 D55 -1.00574 -0.00001 0.00000 -0.00225 -0.00225 -1.00799 D56 1.04284 -0.00001 0.00000 -0.00213 -0.00213 1.04071 D57 1.11746 0.00000 0.00000 -0.00188 -0.00188 1.11558 D58 -3.04701 -0.00001 0.00000 -0.00248 -0.00248 -3.04949 D59 -0.99842 -0.00001 0.00000 -0.00236 -0.00236 -1.00078 D60 0.81785 0.00000 0.00000 0.00191 0.00191 0.81976 D61 -1.30471 0.00001 0.00000 0.00252 0.00252 -1.30219 D62 2.96868 0.00001 0.00000 0.00246 0.00246 2.97114 D63 -1.28213 0.00000 0.00000 0.00190 0.00190 -1.28023 D64 2.87849 0.00001 0.00000 0.00252 0.00252 2.88100 D65 0.86869 0.00001 0.00000 0.00246 0.00246 0.87115 D66 2.90035 0.00001 0.00000 0.00187 0.00187 2.90222 D67 0.77779 0.00002 0.00000 0.00248 0.00248 0.78027 D68 -1.23200 0.00002 0.00000 0.00242 0.00242 -1.22959 D69 3.00075 0.00000 0.00000 0.00103 0.00103 3.00178 D70 -1.19817 0.00000 0.00000 0.00094 0.00094 -1.19722 D71 0.93187 0.00001 0.00000 0.00111 0.00111 0.93297 D72 -1.18719 0.00000 0.00000 0.00072 0.00072 -1.18647 D73 0.89708 0.00000 0.00000 0.00064 0.00064 0.89772 D74 3.02712 0.00000 0.00000 0.00080 0.00080 3.02791 D75 0.92330 0.00000 0.00000 0.00091 0.00091 0.92421 D76 3.00757 0.00000 0.00000 0.00083 0.00083 3.00840 D77 -1.14558 0.00000 0.00000 0.00099 0.00099 -1.14460 D78 3.09681 0.00001 0.00000 0.00361 0.00361 3.10042 D79 -1.12187 0.00001 0.00000 0.00344 0.00344 -1.11843 D80 1.02574 0.00001 0.00000 0.00347 0.00347 1.02922 D81 1.02315 0.00001 0.00000 0.00398 0.00398 1.02713 D82 3.08765 0.00001 0.00000 0.00380 0.00380 3.09145 D83 -1.04792 0.00001 0.00000 0.00383 0.00383 -1.04408 D84 -1.11282 0.00001 0.00000 0.00373 0.00373 -1.10909 D85 0.95168 0.00001 0.00000 0.00356 0.00356 0.95523 D86 3.09929 0.00001 0.00000 0.00359 0.00359 3.10288 D87 -1.91806 -0.00002 0.00000 0.00013 0.00013 -1.91793 D88 0.12630 -0.00005 0.00000 -0.00023 -0.00023 0.12607 D89 2.19725 -0.00003 0.00000 -0.00044 -0.00044 2.19681 D90 -1.56129 0.00002 0.00000 0.00040 0.00040 -1.56090 D91 0.20380 0.00000 0.00000 0.00058 0.00058 0.20438 D92 2.80340 0.00000 0.00000 -0.00010 -0.00010 2.80329 D93 0.93718 0.00001 0.00000 -0.00050 -0.00050 0.93667 D94 2.99166 0.00001 0.00000 -0.00060 -0.00060 2.99106 D95 -1.21850 0.00001 0.00000 -0.00047 -0.00047 -1.21897 D96 -0.87840 0.00000 0.00000 -0.00118 -0.00118 -0.87959 D97 1.17609 0.00000 0.00000 -0.00128 -0.00128 1.17480 D98 -3.03408 0.00000 0.00000 -0.00115 -0.00115 -3.03523 D99 2.82185 0.00000 0.00000 -0.00052 -0.00052 2.82133 D100 -1.40685 -0.00001 0.00000 -0.00062 -0.00062 -1.40746 D101 0.66617 -0.00001 0.00000 -0.00048 -0.00048 0.66569 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013552 0.001800 NO RMS Displacement 0.002392 0.001200 NO Predicted change in Energy=-9.639849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278199 -0.127046 -0.257441 2 6 0 2.403157 -1.141175 -0.187255 3 6 0 3.481758 -0.618422 0.780232 4 1 0 3.120867 -0.737876 1.807228 5 1 0 4.356017 -1.265878 0.674520 6 6 0 3.854660 0.846247 0.557497 7 1 0 4.605371 1.144782 1.293664 8 1 0 4.315299 0.988469 -0.424448 9 6 0 2.965827 -1.365399 -1.609090 10 1 0 3.687250 -2.184574 -1.573547 11 1 0 3.476661 -0.486705 -1.998649 12 1 0 2.166064 -1.641177 -2.298783 13 6 0 1.849498 -2.475861 0.329577 14 1 0 2.667164 -3.198182 0.354165 15 1 0 1.070750 -2.878665 -0.318316 16 1 0 1.473656 -2.394988 1.352191 17 6 0 1.476254 1.375211 -0.264805 18 6 0 2.613659 1.723288 0.712855 19 1 0 2.235472 1.626229 1.736106 20 1 0 2.859069 2.778108 0.564268 21 6 0 1.794657 1.834219 -1.706479 22 1 0 1.794106 2.926048 -1.730526 23 1 0 2.769098 1.493868 -2.053320 24 1 0 1.030651 1.476738 -2.399337 25 6 0 0.181858 2.061220 0.190350 26 1 0 0.360776 3.137771 0.217851 27 1 0 -0.638445 1.880050 -0.505355 28 1 0 -0.105491 1.737716 1.190426 29 8 0 0.214588 -0.543179 -0.875211 30 1 0 -0.613606 -0.842709 -0.174842 31 6 0 -1.396971 -1.094531 0.994832 32 1 0 -1.393292 -2.180290 0.891154 33 8 0 -0.587518 -0.586375 1.920940 34 1 0 0.038133 -1.242329 2.264160 35 6 0 -2.652028 -0.341639 0.727733 36 1 0 -3.078211 -0.631056 -0.232791 37 1 0 -3.375547 -0.607438 1.510585 38 1 0 -2.494230 0.736058 0.762628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516217 0.000000 3 C 2.484731 1.540351 0.000000 4 H 2.833972 2.157712 1.095095 0.000000 5 H 3.411518 2.138193 1.093025 1.757102 0.000000 6 C 2.872207 2.571257 1.527718 2.147027 2.173965 7 H 3.885042 3.502638 2.152907 2.451919 2.501360 8 H 3.239790 2.871921 2.174429 3.063872 2.508280 9 C 2.491699 1.545473 2.555977 3.476931 2.675333 10 H 3.430610 2.158560 2.834666 3.720667 2.518940 11 H 2.827437 2.204969 2.782006 3.830715 2.919967 12 H 2.692207 2.182834 3.501059 4.311256 3.711775 13 C 2.487550 1.534614 2.513452 2.611594 2.804582 14 H 3.425663 2.143389 2.738660 2.893155 2.586243 15 H 2.760099 2.193481 3.482595 3.647450 3.792068 16 H 2.787953 2.192240 2.741495 2.380416 3.168932 17 C 1.515274 2.682790 3.014750 3.385736 4.018795 18 C 2.479650 3.009926 2.498347 2.740846 3.460114 19 H 2.822157 3.374308 2.739594 2.525465 3.740047 20 H 3.407972 4.016643 3.459884 3.738400 4.313564 21 C 2.492589 3.395774 3.878851 4.551993 4.673363 22 H 3.428925 4.392600 4.659972 5.263111 5.469907 23 H 2.841711 3.249547 3.605366 4.473058 4.192328 24 H 2.687214 3.691957 4.528496 5.193140 5.294204 25 C 2.488170 3.915621 4.291594 4.368868 5.359814 26 H 3.424412 4.758656 4.915871 5.016459 5.963440 27 H 2.786291 4.298875 4.987100 5.131666 6.019436 28 H 2.736466 4.059474 4.311379 4.113196 5.403034 29 O 1.298490 2.370805 3.663407 3.959778 4.480557 30 H 2.024333 3.031517 4.211232 4.229170 5.059411 31 C 3.108174 3.980009 4.906600 4.604133 5.764445 32 H 3.559767 4.081146 5.120336 4.826736 5.825601 33 O 2.904691 3.700869 4.226257 3.713220 5.143328 34 H 3.023258 3.407786 3.801296 3.156977 4.601264 35 C 4.057500 5.199169 6.140252 5.886309 7.068928 36 H 4.385538 5.505242 6.637738 6.526994 7.516246 37 H 5.001404 6.046565 6.896097 6.504490 7.804461 38 H 4.002088 5.330167 6.127590 5.898558 7.137324 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093906 1.749424 0.000000 9 C 3.221102 4.173140 2.960599 0.000000 10 H 3.708806 4.488703 3.432648 1.092136 0.000000 11 H 2.907495 3.843835 2.314641 1.088490 1.762900 12 H 4.146923 5.159212 3.879096 1.091491 1.770664 13 C 3.887032 4.651167 4.318600 2.497547 2.661590 14 H 4.220059 4.847747 4.566250 2.702344 2.405006 15 H 4.732037 5.592867 5.049068 2.747251 2.983863 16 H 4.099552 4.726631 4.762264 3.472148 3.674808 17 C 2.571536 3.503326 2.869709 3.396597 4.390145 18 C 1.527554 2.153816 2.174625 3.880133 4.653129 19 H 2.149247 2.458448 3.066008 4.546821 5.252016 20 H 2.173324 2.499869 2.510174 4.680121 5.466658 21 C 3.216409 4.168488 2.951700 3.408618 4.444128 22 H 3.715711 4.496871 3.437509 4.450191 5.452256 23 H 2.900728 3.833544 2.302040 2.900250 3.821533 24 H 4.137078 5.150444 3.863613 3.528050 4.598331 25 C 3.885928 4.650229 4.314407 4.767618 5.781511 26 H 4.192096 4.811025 4.546460 5.513850 6.527012 27 H 4.731427 5.592378 5.033988 4.974127 6.031072 28 H 4.108298 4.749152 4.765770 5.186482 6.116271 29 O 4.151299 5.179982 4.400564 2.963771 3.904002 30 H 4.832628 5.774457 5.263993 3.891351 4.717450 31 C 5.615826 6.413418 6.243658 5.088003 5.799488 32 H 6.067310 6.870377 6.660319 5.090892 5.646829 33 O 4.862544 5.509672 5.658497 5.068950 5.747984 34 H 4.673406 5.244028 5.522610 4.856810 5.378836 35 C 6.616423 7.429642 7.186122 6.170018 6.991334 36 H 7.132439 8.032503 7.571234 6.242103 7.069831 37 H 7.436227 8.173884 8.089522 7.107735 7.866532 38 H 6.353159 7.131157 6.916831 6.312954 7.224853 11 12 13 14 15 11 H 0.000000 12 H 1.772160 0.000000 13 C 3.467713 2.775822 0.000000 14 H 3.680099 3.116649 1.091297 0.000000 15 H 3.785948 2.579407 1.090168 1.761494 0.000000 16 H 4.345308 3.791738 1.092492 1.750896 1.785181 17 C 3.236445 3.702905 3.914506 4.766269 4.273495 18 C 3.602929 4.537613 4.285288 4.934814 4.962041 19 H 4.466926 5.192407 4.353669 5.036969 5.086383 20 H 4.196304 5.311064 5.355232 5.983061 5.998010 21 C 2.881179 3.545017 4.767108 5.507503 4.966117 22 H 3.814416 4.617447 5.781671 6.527968 6.017664 23 H 2.103878 3.201938 4.720445 5.274629 5.001366 24 H 3.162060 3.319740 4.872424 5.666995 4.827193 25 C 4.705249 4.882684 4.835857 5.819355 5.044932 26 H 5.268628 5.694810 5.808756 6.744058 6.081862 27 H 4.976500 4.845688 5.085364 6.119989 5.059812 28 H 5.286781 5.362038 4.724116 5.722764 4.997080 29 O 3.450569 2.653378 2.803516 3.817792 2.549046 30 H 4.492582 3.588209 2.998083 4.073273 2.646272 31 C 5.751753 4.882821 3.590292 4.620930 3.316193 32 H 5.910637 4.809923 3.304303 4.220399 2.832322 33 O 5.647182 5.147902 3.470107 4.457497 3.608146 34 H 5.528651 5.050507 2.923227 3.792788 3.226929 35 C 6.709325 5.836319 4.997717 6.049231 4.624911 36 H 6.790099 5.726351 5.291680 6.320126 4.719421 37 H 7.699484 6.803628 5.673348 6.675598 5.317227 38 H 6.691139 6.061504 5.419588 6.502697 5.190736 16 17 18 19 20 16 H 0.000000 17 C 4.102327 0.000000 18 C 4.320712 1.539697 0.000000 19 H 4.110710 2.154777 1.095211 0.000000 20 H 5.413051 2.137208 1.093138 1.757528 0.000000 21 C 5.229216 1.546122 2.556609 3.476919 2.679587 22 H 6.157862 2.157421 2.844014 3.728521 2.534188 23 H 5.329060 2.210048 2.780022 3.829102 2.917042 24 H 5.409296 2.182910 3.500349 4.309968 3.717476 25 C 4.782929 1.534026 2.510153 2.606897 2.796641 26 H 5.756445 2.140996 2.705786 2.846813 2.547710 27 H 5.117362 2.187391 3.476319 3.653488 3.766059 28 H 4.427088 2.179684 2.760807 2.406305 3.203608 29 O 3.158444 2.375841 3.662564 3.950858 4.482893 30 H 3.016299 3.048735 4.217533 4.226656 5.071102 31 C 3.171654 3.992710 4.909660 4.598550 5.770320 32 H 2.911708 4.712974 5.596907 5.326486 6.540270 33 O 2.800535 3.589493 4.128141 3.591525 5.003925 34 H 2.054516 3.913486 4.223123 3.651816 5.197233 35 C 4.650534 4.579894 5.656113 5.364418 6.334961 36 H 5.132555 4.976875 6.231739 6.099763 6.892677 37 H 5.170608 5.533794 6.476051 6.043480 7.157365 38 H 5.088728 4.150769 5.202657 4.910208 5.732986 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088886 1.762370 0.000000 24 H 1.091581 1.769370 1.772631 0.000000 25 C 2.500122 2.652741 3.471276 2.787211 0.000000 26 H 2.730990 2.428051 3.696032 3.171346 1.091664 27 H 2.713813 2.917612 3.762537 2.556503 1.090745 28 H 3.465823 3.681380 4.341038 3.774297 1.089668 29 O 2.973155 3.906659 3.473187 2.658756 2.814141 30 H 3.913003 4.735057 4.520062 3.609958 3.032975 31 C 5.105011 5.811678 5.774700 4.901546 3.619207 32 H 5.746912 6.565623 6.284493 5.484221 4.578497 33 O 4.969125 5.598434 5.602591 5.053682 3.255249 34 H 5.321325 6.034594 5.795306 5.488772 3.903176 35 C 5.516589 6.040607 6.363329 5.162091 3.754121 36 H 5.656340 6.215760 6.482334 5.100928 4.249170 37 H 6.560655 7.050932 7.407669 6.248668 4.638953 38 H 5.069221 5.422334 6.017181 4.792851 3.040560 26 27 28 29 30 26 H 0.000000 27 H 1.761628 0.000000 28 H 1.767332 1.783248 0.000000 29 O 3.842597 2.595476 3.093831 0.000000 30 H 4.116777 2.742859 2.963230 1.125229 0.000000 31 C 4.648199 3.416731 3.118942 2.529460 1.430108 32 H 5.640201 4.359631 4.135065 2.895765 1.879728 33 O 4.203456 3.460167 2.483425 2.909244 2.111561 34 H 4.845282 4.228146 3.170836 3.221117 2.556010 35 C 4.630688 3.242056 3.320038 3.290522 2.284924 36 H 5.121891 3.511752 4.058779 3.356032 2.474355 37 H 5.445903 4.212284 4.036770 4.311057 3.244123 38 H 3.770421 2.521991 2.625339 3.414185 2.628327 31 32 33 34 35 31 C 0.000000 32 H 1.090704 0.000000 33 O 1.330832 2.061624 0.000000 34 H 1.921604 2.194058 0.969286 0.000000 35 C 1.487736 2.234225 2.397048 3.226270 0.000000 36 H 2.132706 2.549966 3.293038 4.039804 1.089954 37 H 2.101910 2.605166 2.818144 3.553051 1.098629 38 H 2.146847 3.119882 2.593466 3.547037 1.089747 36 37 38 36 H 0.000000 37 H 1.768707 0.000000 38 H 1.789103 1.772326 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860107 0.5452994 0.4519205 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5545802650 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187757 A.U. after 9 cycles Convg = 0.6294D-08 -V/T = 2.0046 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005647 0.000003704 -0.000024067 2 6 0.000000458 -0.000000732 0.000006642 3 6 -0.000002988 0.000002098 0.000003460 4 1 -0.000003079 -0.000003202 -0.000000637 5 1 -0.000000533 -0.000000417 0.000003025 6 6 -0.000001788 -0.000001860 0.000007962 7 1 -0.000001580 -0.000003133 0.000007898 8 1 -0.000000366 0.000003179 0.000006352 9 6 0.000005820 0.000005844 -0.000001116 10 1 0.000002111 0.000004082 -0.000002037 11 1 0.000004388 0.000006690 0.000002310 12 1 0.000004282 0.000007747 -0.000002967 13 6 0.000002377 -0.000002517 0.000000845 14 1 -0.000000207 -0.000001447 -0.000011320 15 1 -0.000002002 0.000003406 -0.000004817 16 1 -0.000001819 -0.000002209 -0.000008996 17 6 0.000002530 0.000000629 0.000008302 18 6 0.000000244 -0.000001408 0.000007190 19 1 -0.000003178 -0.000001080 0.000005528 20 1 -0.000000006 -0.000001647 0.000007190 21 6 0.000001226 0.000005735 0.000005311 22 1 0.000001950 0.000004671 0.000008648 23 1 0.000003272 0.000004284 0.000005467 24 1 0.000003460 0.000006266 0.000003104 25 6 -0.000004382 0.000000191 0.000006072 26 1 -0.000003017 -0.000000710 0.000006051 27 1 0.000001024 0.000000332 0.000003531 28 1 -0.000002260 -0.000001358 -0.000000187 29 8 0.000004252 0.000006125 0.000008844 30 1 -0.000011361 -0.000007698 0.000003307 31 6 0.000007058 -0.000005460 -0.000013816 32 1 0.000001460 -0.000006964 -0.000010849 33 8 -0.000006230 -0.000015183 -0.000006508 34 1 -0.000001413 -0.000001809 -0.000004619 35 6 -0.000001962 -0.000000898 -0.000004898 36 1 0.000000108 0.000000883 -0.000007531 37 1 -0.000001348 -0.000003078 -0.000006697 38 1 -0.000002151 -0.000003055 -0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024067 RMS 0.000005442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021464 RMS 0.000003303 Search for a saddle point. Step number 42 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.03764 0.00131 0.00189 0.00238 0.00355 Eigenvalues --- 0.00394 0.00526 0.00574 0.00921 0.01007 Eigenvalues --- 0.01066 0.01316 0.01572 0.02333 0.02480 Eigenvalues --- 0.03470 0.03681 0.03832 0.03835 0.03935 Eigenvalues --- 0.04026 0.04246 0.04297 0.04361 0.04394 Eigenvalues --- 0.04474 0.04495 0.04576 0.04586 0.04669 Eigenvalues --- 0.04685 0.04746 0.04777 0.04812 0.05634 Eigenvalues --- 0.05813 0.06201 0.06464 0.06785 0.07082 Eigenvalues --- 0.07393 0.07904 0.08219 0.08659 0.10204 Eigenvalues --- 0.10412 0.10680 0.11728 0.11836 0.11899 Eigenvalues --- 0.12173 0.12314 0.12585 0.12742 0.13867 Eigenvalues --- 0.14220 0.14439 0.14534 0.14665 0.14931 Eigenvalues --- 0.15234 0.15434 0.15469 0.15846 0.17290 Eigenvalues --- 0.17460 0.18166 0.18303 0.18822 0.21013 Eigenvalues --- 0.22570 0.23765 0.25555 0.25939 0.26246 Eigenvalues --- 0.26287 0.26623 0.27226 0.27691 0.29536 Eigenvalues --- 0.30539 0.31603 0.32690 0.32757 0.32921 Eigenvalues --- 0.33540 0.33595 0.33637 0.33661 0.33772 Eigenvalues --- 0.33841 0.33906 0.33920 0.34008 0.34016 Eigenvalues --- 0.34115 0.34228 0.34510 0.34671 0.34784 Eigenvalues --- 0.34968 0.38185 0.38349 0.38738 0.39286 Eigenvalues --- 0.44425 0.51961 0.545671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.58819 -0.53931 0.16794 0.14957 -0.14810 D100 D6 D12 D96 D5 1 -0.13336 -0.13060 0.12741 0.12086 -0.11609 RFO step: Lambda0=4.362918117D-09 Lambda=-3.43639638D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027963 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00000 0.00000 -0.00001 -0.00001 2.86522 R2 2.86345 0.00000 0.00000 -0.00001 -0.00001 2.86345 R3 2.45379 0.00000 0.00000 0.00007 0.00007 2.45386 R4 2.91084 0.00000 0.00000 -0.00001 -0.00001 2.91083 R5 2.92052 0.00000 0.00000 0.00001 0.00001 2.92053 R6 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R7 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R8 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R9 2.88697 0.00000 0.00000 -0.00001 -0.00001 2.88696 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R12 2.88666 0.00000 0.00000 0.00000 0.00000 2.88666 R13 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R14 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R17 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R18 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R19 2.90961 0.00000 0.00000 0.00002 0.00002 2.90963 R20 2.92175 0.00000 0.00000 0.00001 0.00001 2.92175 R21 2.89889 0.00000 0.00000 0.00002 0.00002 2.89891 R22 2.06965 0.00000 0.00000 0.00000 0.00000 2.06964 R23 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05770 0.00000 0.00000 0.00001 0.00001 2.05770 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R28 2.06121 0.00000 0.00000 -0.00001 -0.00001 2.06120 R29 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R30 2.12637 0.00001 0.00000 -0.00020 -0.00020 2.12618 R31 2.70251 -0.00001 0.00000 0.00031 0.00031 2.70282 R32 2.06113 0.00000 0.00000 0.00001 0.00001 2.06114 R33 2.51491 0.00000 0.00000 -0.00007 -0.00007 2.51483 R34 2.81141 0.00000 0.00000 -0.00001 -0.00001 2.81140 R35 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R36 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05971 R37 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R38 2.05932 0.00000 0.00000 0.00000 0.00000 2.05933 A1 2.17287 0.00000 0.00000 0.00002 0.00002 2.17289 A2 1.99919 0.00000 0.00000 0.00000 0.00000 1.99920 A3 2.00697 0.00000 0.00000 -0.00002 -0.00002 2.00695 A4 1.89824 0.00000 0.00000 -0.00004 -0.00004 1.89819 A5 1.90136 0.00000 0.00000 0.00002 0.00002 1.90138 A6 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A7 1.95212 0.00000 0.00000 0.00000 0.00000 1.95211 A8 1.91374 0.00000 0.00000 0.00003 0.00003 1.91376 A9 1.89126 0.00000 0.00000 0.00001 0.00001 1.89127 A10 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A11 1.87371 0.00000 0.00000 0.00002 0.00002 1.87374 A12 1.98746 0.00000 0.00000 -0.00004 -0.00004 1.98742 A13 1.86469 0.00000 0.00000 0.00000 0.00000 1.86468 A14 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A15 1.93753 0.00000 0.00000 0.00001 0.00001 1.93754 A16 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A17 1.93725 0.00000 0.00000 0.00000 0.00000 1.93725 A18 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A19 1.85445 0.00000 0.00000 0.00000 0.00000 1.85445 A20 1.90993 0.00000 0.00000 0.00000 0.00000 1.90994 A21 1.93772 0.00000 0.00000 -0.00002 -0.00002 1.93770 A22 1.89587 0.00000 0.00000 0.00002 0.00002 1.89589 A23 1.96384 0.00000 0.00000 -0.00001 -0.00001 1.96383 A24 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A26 1.89132 0.00000 0.00000 0.00000 0.00000 1.89131 A27 1.89831 0.00000 0.00000 -0.00001 -0.00001 1.89831 A28 1.88907 0.00000 0.00000 0.00003 0.00003 1.88911 A29 1.95942 0.00000 0.00000 -0.00001 -0.00001 1.95941 A30 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A31 1.87974 0.00000 0.00000 -0.00002 -0.00002 1.87972 A32 1.86050 0.00000 0.00000 0.00001 0.00001 1.86051 A33 1.91548 0.00000 0.00000 -0.00001 -0.00001 1.91547 A34 1.89399 0.00000 0.00000 0.00005 0.00005 1.89404 A35 1.90263 0.00000 0.00000 -0.00001 -0.00001 1.90262 A36 1.90882 0.00000 0.00000 -0.00002 -0.00002 1.90880 A37 1.95285 0.00000 0.00000 -0.00003 -0.00003 1.95282 A38 1.91116 0.00000 0.00000 0.00000 0.00000 1.91116 A39 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A40 1.98862 0.00000 0.00000 0.00003 0.00003 1.98864 A41 1.90146 0.00000 0.00000 0.00002 0.00002 1.90148 A42 1.93672 0.00000 0.00000 -0.00004 -0.00004 1.93668 A43 1.89455 0.00000 0.00000 0.00002 0.00002 1.89457 A44 1.87305 0.00000 0.00000 -0.00002 -0.00002 1.87303 A45 1.86506 0.00000 0.00000 0.00000 0.00000 1.86506 A46 1.89361 0.00000 0.00000 0.00001 0.00001 1.89362 A47 1.96981 0.00000 0.00000 -0.00002 -0.00002 1.96979 A48 1.92889 0.00000 0.00000 0.00001 0.00001 1.92890 A49 1.88171 0.00000 0.00000 0.00001 0.00001 1.88172 A50 1.88923 0.00000 0.00000 0.00001 0.00001 1.88924 A51 1.89843 0.00000 0.00000 -0.00002 -0.00002 1.89841 A52 1.88618 0.00000 0.00000 0.00003 0.00003 1.88621 A53 1.95094 0.00000 0.00000 -0.00001 -0.00001 1.95093 A54 1.94127 0.00000 0.00000 0.00001 0.00001 1.94127 A55 1.87877 0.00000 0.00000 -0.00001 -0.00001 1.87875 A56 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A57 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91532 A58 1.97368 0.00001 0.00000 0.00003 0.00003 1.97371 A59 1.66664 0.00000 0.00000 -0.00009 -0.00009 1.66655 A60 1.74036 0.00000 0.00000 -0.00006 -0.00006 1.74031 A61 1.79892 0.00000 0.00000 -0.00004 -0.00004 1.79888 A62 2.03108 0.00000 0.00000 0.00003 0.00003 2.03111 A63 2.08237 0.00001 0.00000 0.00009 0.00009 2.08246 A64 2.03176 -0.00001 0.00000 -0.00002 -0.00002 2.03173 A65 1.96125 0.00001 0.00000 0.00004 0.00004 1.96129 A66 1.93231 0.00000 0.00000 0.00002 0.00002 1.93233 A67 1.88095 0.00000 0.00000 -0.00001 -0.00001 1.88094 A68 1.95257 0.00000 0.00000 0.00000 0.00000 1.95257 A69 1.88200 0.00000 0.00000 0.00003 0.00003 1.88203 A70 1.92563 0.00000 0.00000 -0.00001 -0.00001 1.92562 A71 1.88789 0.00000 0.00000 -0.00003 -0.00003 1.88786 A72 3.26273 0.00002 0.00000 0.00013 0.00013 3.26286 A73 3.58957 0.00000 0.00000 0.00019 0.00019 3.58977 D1 0.67942 0.00000 0.00000 0.00007 0.00007 0.67949 D2 -1.45244 0.00000 0.00000 0.00010 0.00010 -1.45234 D3 2.76775 0.00000 0.00000 0.00008 0.00008 2.76783 D4 -2.96263 0.00000 0.00000 0.00006 0.00006 -2.96257 D5 1.18870 0.00000 0.00000 0.00008 0.00008 1.18877 D6 -0.87430 0.00000 0.00000 0.00006 0.00006 -0.87424 D7 -0.68308 0.00000 0.00000 0.00012 0.00012 -0.68295 D8 1.44784 0.00000 0.00000 0.00011 0.00011 1.44794 D9 -2.76700 0.00000 0.00000 0.00010 0.00010 -2.76690 D10 2.96094 0.00000 0.00000 0.00014 0.00014 2.96107 D11 -1.19133 0.00000 0.00000 0.00012 0.00012 -1.19122 D12 0.87701 0.00000 0.00000 0.00011 0.00011 0.87712 D13 1.78315 -0.00002 0.00000 -0.00009 -0.00009 1.78306 D14 -1.80993 -0.00002 0.00000 -0.00010 -0.00010 -1.81003 D15 1.30971 0.00000 0.00000 -0.00021 -0.00021 1.30950 D16 -2.96205 0.00000 0.00000 -0.00020 -0.00020 -2.96225 D17 -0.80992 0.00000 0.00000 -0.00019 -0.00019 -0.81010 D18 -2.87271 0.00000 0.00000 -0.00022 -0.00022 -2.87293 D19 -0.86128 0.00000 0.00000 -0.00021 -0.00021 -0.86149 D20 1.29085 0.00000 0.00000 -0.00020 -0.00020 1.29065 D21 -0.77424 0.00000 0.00000 -0.00019 -0.00019 -0.77443 D22 1.23719 0.00000 0.00000 -0.00018 -0.00018 1.23700 D23 -2.89386 0.00000 0.00000 -0.00017 -0.00017 -2.89404 D24 -3.01935 0.00000 0.00000 0.00017 0.00017 -3.01917 D25 1.18026 0.00000 0.00000 0.00017 0.00017 1.18042 D26 -0.94616 0.00000 0.00000 0.00018 0.00018 -0.94598 D27 1.16490 0.00000 0.00000 0.00022 0.00022 1.16512 D28 -0.91868 0.00000 0.00000 0.00021 0.00021 -0.91847 D29 -3.04510 0.00000 0.00000 0.00023 0.00023 -3.04488 D30 -0.94666 0.00000 0.00000 0.00018 0.00018 -0.94647 D31 -3.03024 0.00000 0.00000 0.00018 0.00018 -3.03006 D32 1.12653 0.00000 0.00000 0.00019 0.00019 1.12672 D33 3.12168 0.00000 0.00000 -0.00057 -0.00057 3.12111 D34 1.04928 0.00000 0.00000 -0.00056 -0.00056 1.04871 D35 -1.11528 0.00000 0.00000 -0.00054 -0.00054 -1.11582 D36 -1.08277 0.00000 0.00000 -0.00061 -0.00061 -1.08338 D37 3.12801 0.00000 0.00000 -0.00060 -0.00060 3.12742 D38 0.96346 0.00000 0.00000 -0.00057 -0.00057 0.96289 D39 1.05237 0.00000 0.00000 -0.00059 -0.00059 1.05178 D40 -1.02003 0.00000 0.00000 -0.00058 -0.00058 -1.02061 D41 3.09860 0.00000 0.00000 -0.00056 -0.00056 3.09804 D42 3.12009 0.00000 0.00000 0.00013 0.00013 3.12022 D43 -1.12276 0.00000 0.00000 0.00013 0.00013 -1.12262 D44 1.02527 0.00000 0.00000 0.00011 0.00011 1.02539 D45 1.00076 0.00000 0.00000 0.00015 0.00015 1.00091 D46 3.04109 0.00000 0.00000 0.00015 0.00015 3.04124 D47 -1.09406 0.00000 0.00000 0.00013 0.00013 -1.09393 D48 -1.04609 0.00000 0.00000 0.00015 0.00015 -1.04594 D49 0.99425 0.00000 0.00000 0.00015 0.00015 0.99440 D50 -3.14090 0.00000 0.00000 0.00013 0.00013 -3.14077 D51 -1.03217 0.00000 0.00000 0.00012 0.00012 -1.03205 D52 1.08595 0.00000 0.00000 0.00018 0.00018 1.08613 D53 3.13465 0.00000 0.00000 0.00017 0.00017 3.13482 D54 -3.12611 0.00000 0.00000 0.00011 0.00011 -3.12600 D55 -1.00799 0.00000 0.00000 0.00017 0.00017 -1.00782 D56 1.04071 0.00000 0.00000 0.00016 0.00016 1.04087 D57 1.11558 0.00000 0.00000 0.00012 0.00012 1.11570 D58 -3.04949 0.00000 0.00000 0.00018 0.00018 -3.04931 D59 -1.00078 0.00000 0.00000 0.00017 0.00017 -1.00062 D60 0.81976 0.00000 0.00000 -0.00023 -0.00023 0.81953 D61 -1.30219 0.00000 0.00000 -0.00029 -0.00029 -1.30248 D62 2.97114 0.00000 0.00000 -0.00029 -0.00029 2.97085 D63 -1.28023 0.00000 0.00000 -0.00023 -0.00023 -1.28046 D64 2.88100 0.00000 0.00000 -0.00029 -0.00029 2.88072 D65 0.87115 0.00000 0.00000 -0.00029 -0.00029 0.87086 D66 2.90222 0.00000 0.00000 -0.00022 -0.00022 2.90200 D67 0.78027 0.00000 0.00000 -0.00028 -0.00028 0.77999 D68 -1.22959 0.00000 0.00000 -0.00028 -0.00028 -1.22986 D69 3.00178 0.00000 0.00000 0.00019 0.00019 3.00197 D70 -1.19722 0.00000 0.00000 0.00020 0.00020 -1.19702 D71 0.93297 0.00000 0.00000 0.00017 0.00017 0.93314 D72 -1.18647 0.00000 0.00000 0.00022 0.00022 -1.18624 D73 0.89772 0.00000 0.00000 0.00023 0.00023 0.89795 D74 3.02791 0.00000 0.00000 0.00021 0.00021 3.02812 D75 0.92421 0.00000 0.00000 0.00021 0.00021 0.92442 D76 3.00840 0.00000 0.00000 0.00022 0.00022 3.00862 D77 -1.14460 0.00000 0.00000 0.00019 0.00019 -1.14440 D78 3.10042 0.00000 0.00000 0.00024 0.00024 3.10066 D79 -1.11843 0.00000 0.00000 0.00023 0.00023 -1.11820 D80 1.02922 0.00000 0.00000 0.00022 0.00022 1.02943 D81 1.02713 0.00000 0.00000 0.00019 0.00019 1.02731 D82 3.09145 0.00000 0.00000 0.00018 0.00018 3.09163 D83 -1.04408 0.00000 0.00000 0.00016 0.00016 -1.04392 D84 -1.10909 0.00000 0.00000 0.00022 0.00022 -1.10887 D85 0.95523 0.00000 0.00000 0.00022 0.00022 0.95545 D86 3.10288 0.00000 0.00000 0.00020 0.00020 3.10308 D87 -1.91793 0.00000 0.00000 -0.00010 -0.00010 -1.91803 D88 0.12607 -0.00001 0.00000 -0.00010 -0.00010 0.12597 D89 2.19681 -0.00001 0.00000 -0.00015 -0.00015 2.19666 D90 -1.56090 0.00000 0.00000 0.00014 0.00014 -1.56076 D91 0.20438 0.00000 0.00000 0.00001 0.00001 0.20439 D92 2.80329 0.00000 0.00000 0.00022 0.00022 2.80352 D93 0.93667 0.00000 0.00000 0.00044 0.00044 0.93711 D94 2.99106 0.00000 0.00000 0.00048 0.00048 2.99154 D95 -1.21897 0.00000 0.00000 0.00044 0.00044 -1.21853 D96 -0.87959 0.00000 0.00000 0.00054 0.00054 -0.87905 D97 1.17480 0.00000 0.00000 0.00057 0.00057 1.17538 D98 -3.03523 0.00000 0.00000 0.00053 0.00053 -3.03469 D99 2.82133 0.00000 0.00000 0.00034 0.00034 2.82167 D100 -1.40746 0.00000 0.00000 0.00038 0.00038 -1.40709 D101 0.66569 0.00000 0.00000 0.00034 0.00034 0.66603 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.500053D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5153 -DE/DX = 0.0 ! ! R3 R(1,29) 1.2985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5455 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5346 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,5) 1.093 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5277 -DE/DX = 0.0 ! ! R10 R(6,7) 1.093 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5276 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0913 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0925 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5397 -DE/DX = 0.0 ! ! R20 R(17,21) 1.5461 -DE/DX = 0.0 ! ! R21 R(17,25) 1.534 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0952 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0931 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0921 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0889 -DE/DX = 0.0 ! ! R26 R(21,24) 1.0916 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0917 -DE/DX = 0.0 ! ! R28 R(25,27) 1.0907 -DE/DX = 0.0 ! ! R29 R(25,28) 1.0897 -DE/DX = 0.0 ! ! R30 R(29,30) 1.1252 -DE/DX = 0.0 ! ! R31 R(30,31) 1.4301 -DE/DX = 0.0 ! ! R32 R(31,32) 1.0907 -DE/DX = 0.0 ! ! R33 R(31,33) 1.3308 -DE/DX = 0.0 ! ! R34 R(31,35) 1.4877 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9693 -DE/DX = 0.0 ! ! R36 R(35,36) 1.09 -DE/DX = 0.0 ! ! R37 R(35,37) 1.0986 -DE/DX = 0.0 ! ! R38 R(35,38) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.4965 -DE/DX = 0.0 ! ! A2 A(2,1,29) 114.5454 -DE/DX = 0.0 ! ! A3 A(17,1,29) 114.9908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.9402 -DE/DX = 0.0 ! ! A6 A(1,2,13) 109.246 -DE/DX = 0.0 ! ! A7 A(3,2,9) 111.8481 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.649 -DE/DX = 0.0 ! ! A9 A(9,2,13) 108.3613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.7389 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.3559 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.8731 -DE/DX = 0.0 ! ! A13 A(4,3,5) 106.8388 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.7688 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.0123 -DE/DX = 0.0 ! ! A16 A(3,6,7) 109.3487 -DE/DX = 0.0 ! ! A17 A(3,6,8) 110.9963 -DE/DX = 0.0 ! ! A18 A(3,6,18) 109.7138 -DE/DX = 0.0 ! ! A19 A(7,6,8) 106.2519 -DE/DX = 0.0 ! ! A20 A(7,6,18) 109.4312 -DE/DX = 0.0 ! ! A21 A(8,6,18) 111.0235 -DE/DX = 0.0 ! ! A22 A(2,9,10) 108.6253 -DE/DX = 0.0 ! ! A23 A(2,9,11) 112.5197 -DE/DX = 0.0 ! ! A24 A(2,9,12) 110.562 -DE/DX = 0.0 ! ! A25 A(10,9,11) 107.887 -DE/DX = 0.0 ! ! A26 A(10,9,12) 108.3645 -DE/DX = 0.0 ! ! A27 A(11,9,12) 108.7653 -DE/DX = 0.0 ! ! A28 A(2,13,14) 108.236 -DE/DX = 0.0 ! ! A29 A(2,13,15) 112.2667 -DE/DX = 0.0 ! ! A30 A(2,13,16) 112.0229 -DE/DX = 0.0 ! ! A31 A(14,13,15) 107.7013 -DE/DX = 0.0 ! ! A32 A(14,13,16) 106.5989 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.7488 -DE/DX = 0.0 ! ! A34 A(1,17,18) 108.5176 -DE/DX = 0.0 ! ! A35 A(1,17,21) 109.0125 -DE/DX = 0.0 ! ! A36 A(1,17,25) 109.3673 -DE/DX = 0.0 ! ! A37 A(18,17,21) 111.8903 -DE/DX = 0.0 ! ! A38 A(18,17,25) 109.5014 -DE/DX = 0.0 ! ! A39 A(21,17,25) 108.5219 -DE/DX = 0.0 ! ! A40 A(6,18,17) 113.9393 -DE/DX = 0.0 ! ! A41 A(6,18,19) 108.9458 -DE/DX = 0.0 ! ! A42 A(6,18,20) 110.9659 -DE/DX = 0.0 ! ! A43 A(17,18,19) 108.5497 -DE/DX = 0.0 ! ! A44 A(17,18,20) 107.3181 -DE/DX = 0.0 ! ! A45 A(19,18,20) 106.86 -DE/DX = 0.0 ! ! A46 A(17,21,22) 108.4957 -DE/DX = 0.0 ! ! A47 A(17,21,23) 112.8617 -DE/DX = 0.0 ! ! A48 A(17,21,24) 110.5173 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.8141 -DE/DX = 0.0 ! ! A50 A(22,21,24) 108.245 -DE/DX = 0.0 ! ! A51 A(23,21,24) 108.772 -DE/DX = 0.0 ! ! A52 A(17,25,26) 108.0704 -DE/DX = 0.0 ! ! A53 A(17,25,27) 111.7806 -DE/DX = 0.0 ! ! A54 A(17,25,28) 111.2265 -DE/DX = 0.0 ! ! A55 A(26,25,27) 107.6454 -DE/DX = 0.0 ! ! A56 A(26,25,28) 108.2325 -DE/DX = 0.0 ! ! A57 A(27,25,28) 109.74 -DE/DX = 0.0 ! ! A58 A(1,29,30) 113.0834 -DE/DX = 0.0 ! ! A59 A(30,31,32) 95.4913 -DE/DX = 0.0 ! ! A60 A(30,31,33) 99.7155 -DE/DX = 0.0 ! ! A61 A(30,31,35) 103.0703 -DE/DX = 0.0 ! ! A62 A(32,31,33) 116.3721 -DE/DX = 0.0 ! ! A63 A(32,31,35) 119.3111 -DE/DX = 0.0 ! ! A64 A(33,31,35) 116.411 -DE/DX = 0.0 ! ! A65 A(31,33,34) 112.3713 -DE/DX = 0.0 ! ! A66 A(31,35,36) 110.7135 -DE/DX = 0.0 ! ! A67 A(31,35,37) 107.7702 -DE/DX = 0.0 ! ! A68 A(31,35,38) 111.8739 -DE/DX = 0.0 ! ! A69 A(36,35,37) 107.8309 -DE/DX = 0.0 ! ! A70 A(36,35,38) 110.3304 -DE/DX = 0.0 ! ! A71 A(37,35,38) 108.1681 -DE/DX = 0.0 ! ! A72 L(29,30,31,35,-1) 186.9404 -DE/DX = 0.0 ! ! A73 L(29,30,31,35,-2) 205.6675 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 38.9279 -DE/DX = 0.0 ! ! D2 D(17,1,2,9) -83.2187 -DE/DX = 0.0 ! ! D3 D(17,1,2,13) 158.5804 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) -169.7461 -DE/DX = 0.0 ! ! D5 D(29,1,2,9) 68.1073 -DE/DX = 0.0 ! ! D6 D(29,1,2,13) -50.0936 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -39.1373 -DE/DX = 0.0 ! ! D8 D(2,1,17,21) 82.9549 -DE/DX = 0.0 ! ! D9 D(2,1,17,25) -158.5376 -DE/DX = 0.0 ! ! D10 D(29,1,17,18) 169.6493 -DE/DX = 0.0 ! ! D11 D(29,1,17,21) -68.2584 -DE/DX = 0.0 ! ! D12 D(29,1,17,25) 50.249 -DE/DX = 0.0 ! ! D13 D(2,1,29,30) 102.1668 -DE/DX = 0.0 ! ! D14 D(17,1,29,30) -103.7013 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 75.0407 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) -169.7131 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -46.4048 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -164.5942 -DE/DX = 0.0 ! ! D19 D(9,2,3,5) -49.348 -DE/DX = 0.0 ! ! D20 D(9,2,3,6) 73.9603 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) -44.3606 -DE/DX = 0.0 ! ! D22 D(13,2,3,5) 70.8857 -DE/DX = 0.0 ! ! D23 D(13,2,3,6) -165.8061 -DE/DX = 0.0 ! ! D24 D(1,2,9,10) -172.9958 -DE/DX = 0.0 ! ! D25 D(1,2,9,11) 67.6238 -DE/DX = 0.0 ! ! D26 D(1,2,9,12) -54.211 -DE/DX = 0.0 ! ! D27 D(3,2,9,10) 66.7438 -DE/DX = 0.0 ! ! D28 D(3,2,9,11) -52.6366 -DE/DX = 0.0 ! ! D29 D(3,2,9,12) -174.4714 -DE/DX = 0.0 ! ! D30 D(13,2,9,10) -54.2395 -DE/DX = 0.0 ! ! D31 D(13,2,9,11) -173.6199 -DE/DX = 0.0 ! ! D32 D(13,2,9,12) 64.5453 -DE/DX = 0.0 ! ! D33 D(1,2,13,14) 178.859 -DE/DX = 0.0 ! ! D34 D(1,2,13,15) 60.1191 -DE/DX = 0.0 ! ! D35 D(1,2,13,16) -63.9009 -DE/DX = 0.0 ! ! D36 D(3,2,13,14) -62.0381 -DE/DX = 0.0 ! ! D37 D(3,2,13,15) 179.222 -DE/DX = 0.0 ! ! D38 D(3,2,13,16) 55.2021 -DE/DX = 0.0 ! ! D39 D(9,2,13,14) 60.2965 -DE/DX = 0.0 ! ! D40 D(9,2,13,15) -58.4435 -DE/DX = 0.0 ! ! D41 D(9,2,13,16) 177.5366 -DE/DX = 0.0 ! ! D42 D(2,3,6,7) 178.7681 -DE/DX = 0.0 ! ! D43 D(2,3,6,8) -64.3292 -DE/DX = 0.0 ! ! D44 D(2,3,6,18) 58.7439 -DE/DX = 0.0 ! ! D45 D(4,3,6,7) 57.3392 -DE/DX = 0.0 ! ! D46 D(4,3,6,8) 174.2419 -DE/DX = 0.0 ! ! D47 D(4,3,6,18) -62.685 -DE/DX = 0.0 ! ! D48 D(5,3,6,7) -59.9363 -DE/DX = 0.0 ! ! D49 D(5,3,6,8) 56.9664 -DE/DX = 0.0 ! ! D50 D(5,3,6,18) -179.9605 -DE/DX = 0.0 ! ! D51 D(3,6,18,17) -59.139 -DE/DX = 0.0 ! ! D52 D(3,6,18,19) 62.2203 -DE/DX = 0.0 ! ! D53 D(3,6,18,20) 179.6023 -DE/DX = 0.0 ! ! D54 D(7,6,18,17) -179.113 -DE/DX = 0.0 ! ! D55 D(7,6,18,19) -57.7536 -DE/DX = 0.0 ! ! D56 D(7,6,18,20) 59.6284 -DE/DX = 0.0 ! ! D57 D(8,6,18,17) 63.9181 -DE/DX = 0.0 ! ! D58 D(8,6,18,19) -174.7226 -DE/DX = 0.0 ! ! D59 D(8,6,18,20) -57.3406 -DE/DX = 0.0 ! ! D60 D(1,17,18,6) 46.9687 -DE/DX = 0.0 ! ! D61 D(1,17,18,19) -74.6103 -DE/DX = 0.0 ! ! D62 D(1,17,18,20) 170.2337 -DE/DX = 0.0 ! ! D63 D(21,17,18,6) -73.3518 -DE/DX = 0.0 ! ! D64 D(21,17,18,19) 165.0693 -DE/DX = 0.0 ! ! D65 D(21,17,18,20) 49.9132 -DE/DX = 0.0 ! ! D66 D(25,17,18,6) 166.2849 -DE/DX = 0.0 ! ! D67 D(25,17,18,19) 44.706 -DE/DX = 0.0 ! ! D68 D(25,17,18,20) -70.4501 -DE/DX = 0.0 ! ! D69 D(1,17,21,22) 171.9891 -DE/DX = 0.0 ! ! D70 D(1,17,21,23) -68.5957 -DE/DX = 0.0 ! ! D71 D(1,17,21,24) 53.4554 -DE/DX = 0.0 ! ! D72 D(18,17,21,22) -67.9796 -DE/DX = 0.0 ! ! D73 D(18,17,21,23) 51.4355 -DE/DX = 0.0 ! ! D74 D(18,17,21,24) 173.4867 -DE/DX = 0.0 ! ! D75 D(25,17,21,22) 52.9532 -DE/DX = 0.0 ! ! D76 D(25,17,21,23) 172.3684 -DE/DX = 0.0 ! ! D77 D(25,17,21,24) -65.5805 -DE/DX = 0.0 ! ! D78 D(1,17,25,26) 177.6412 -DE/DX = 0.0 ! ! D79 D(1,17,25,27) -64.0815 -DE/DX = 0.0 ! ! D80 D(1,17,25,28) 58.9697 -DE/DX = 0.0 ! ! D81 D(18,17,25,26) 58.85 -DE/DX = 0.0 ! ! D82 D(18,17,25,27) 177.1272 -DE/DX = 0.0 ! ! D83 D(18,17,25,28) -59.8216 -DE/DX = 0.0 ! ! D84 D(21,17,25,26) -63.5463 -DE/DX = 0.0 ! ! D85 D(21,17,25,27) 54.7309 -DE/DX = 0.0 ! ! D86 D(21,17,25,28) 177.7821 -DE/DX = 0.0 ! ! D87 D(1,29,31,32) -109.8892 -DE/DX = 0.0 ! ! D88 D(1,29,31,33) 7.2233 -DE/DX = 0.0 ! ! D89 D(1,29,31,35) 125.8677 -DE/DX = 0.0 ! ! D90 D(30,31,33,34) -89.4327 -DE/DX = 0.0 ! ! D91 D(32,31,33,34) 11.7099 -DE/DX = 0.0 ! ! D92 D(35,31,33,34) 160.6169 -DE/DX = 0.0 ! ! D93 D(30,31,35,36) 53.6675 -DE/DX = 0.0 ! ! D94 D(30,31,35,37) 171.3751 -DE/DX = 0.0 ! ! D95 D(30,31,35,38) -69.8416 -DE/DX = 0.0 ! ! D96 D(32,31,35,36) -50.3965 -DE/DX = 0.0 ! ! D97 D(32,31,35,37) 67.3112 -DE/DX = 0.0 ! ! D98 D(32,31,35,38) -173.9056 -DE/DX = 0.0 ! ! D99 D(33,31,35,36) 161.6505 -DE/DX = 0.0 ! ! D100 D(33,31,35,37) -80.6418 -DE/DX = 0.0 ! ! D101 D(33,31,35,38) 38.1415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278199 -0.127046 -0.257441 2 6 0 2.403157 -1.141175 -0.187255 3 6 0 3.481758 -0.618422 0.780232 4 1 0 3.120867 -0.737876 1.807228 5 1 0 4.356017 -1.265878 0.674520 6 6 0 3.854660 0.846247 0.557497 7 1 0 4.605371 1.144782 1.293664 8 1 0 4.315299 0.988469 -0.424448 9 6 0 2.965827 -1.365399 -1.609090 10 1 0 3.687250 -2.184574 -1.573547 11 1 0 3.476661 -0.486705 -1.998649 12 1 0 2.166064 -1.641177 -2.298783 13 6 0 1.849498 -2.475861 0.329577 14 1 0 2.667164 -3.198182 0.354165 15 1 0 1.070750 -2.878665 -0.318316 16 1 0 1.473656 -2.394988 1.352191 17 6 0 1.476254 1.375211 -0.264805 18 6 0 2.613659 1.723288 0.712855 19 1 0 2.235472 1.626229 1.736106 20 1 0 2.859069 2.778108 0.564268 21 6 0 1.794657 1.834219 -1.706479 22 1 0 1.794106 2.926048 -1.730526 23 1 0 2.769098 1.493868 -2.053320 24 1 0 1.030651 1.476738 -2.399337 25 6 0 0.181858 2.061220 0.190350 26 1 0 0.360776 3.137771 0.217851 27 1 0 -0.638445 1.880050 -0.505355 28 1 0 -0.105491 1.737716 1.190426 29 8 0 0.214588 -0.543179 -0.875211 30 1 0 -0.613606 -0.842709 -0.174842 31 6 0 -1.396971 -1.094531 0.994832 32 1 0 -1.393292 -2.180290 0.891154 33 8 0 -0.587518 -0.586375 1.920940 34 1 0 0.038133 -1.242329 2.264160 35 6 0 -2.652028 -0.341639 0.727733 36 1 0 -3.078211 -0.631056 -0.232791 37 1 0 -3.375547 -0.607438 1.510585 38 1 0 -2.494230 0.736058 0.762628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516217 0.000000 3 C 2.484731 1.540351 0.000000 4 H 2.833972 2.157712 1.095095 0.000000 5 H 3.411518 2.138193 1.093025 1.757102 0.000000 6 C 2.872207 2.571257 1.527718 2.147027 2.173965 7 H 3.885042 3.502638 2.152907 2.451919 2.501360 8 H 3.239790 2.871921 2.174429 3.063872 2.508280 9 C 2.491699 1.545473 2.555977 3.476931 2.675333 10 H 3.430610 2.158560 2.834666 3.720667 2.518940 11 H 2.827437 2.204969 2.782006 3.830715 2.919967 12 H 2.692207 2.182834 3.501059 4.311256 3.711775 13 C 2.487550 1.534614 2.513452 2.611594 2.804582 14 H 3.425663 2.143389 2.738660 2.893155 2.586243 15 H 2.760099 2.193481 3.482595 3.647450 3.792068 16 H 2.787953 2.192240 2.741495 2.380416 3.168932 17 C 1.515274 2.682790 3.014750 3.385736 4.018795 18 C 2.479650 3.009926 2.498347 2.740846 3.460114 19 H 2.822157 3.374308 2.739594 2.525465 3.740047 20 H 3.407972 4.016643 3.459884 3.738400 4.313564 21 C 2.492589 3.395774 3.878851 4.551993 4.673363 22 H 3.428925 4.392600 4.659972 5.263111 5.469907 23 H 2.841711 3.249547 3.605366 4.473058 4.192328 24 H 2.687214 3.691957 4.528496 5.193140 5.294204 25 C 2.488170 3.915621 4.291594 4.368868 5.359814 26 H 3.424412 4.758656 4.915871 5.016459 5.963440 27 H 2.786291 4.298875 4.987100 5.131666 6.019436 28 H 2.736466 4.059474 4.311379 4.113196 5.403034 29 O 1.298490 2.370805 3.663407 3.959778 4.480557 30 H 2.024333 3.031517 4.211232 4.229170 5.059411 31 C 3.108174 3.980009 4.906600 4.604133 5.764445 32 H 3.559767 4.081146 5.120336 4.826736 5.825601 33 O 2.904691 3.700869 4.226257 3.713220 5.143328 34 H 3.023258 3.407786 3.801296 3.156977 4.601264 35 C 4.057500 5.199169 6.140252 5.886309 7.068928 36 H 4.385538 5.505242 6.637738 6.526994 7.516246 37 H 5.001404 6.046565 6.896097 6.504490 7.804461 38 H 4.002088 5.330167 6.127590 5.898558 7.137324 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093906 1.749424 0.000000 9 C 3.221102 4.173140 2.960599 0.000000 10 H 3.708806 4.488703 3.432648 1.092136 0.000000 11 H 2.907495 3.843835 2.314641 1.088490 1.762900 12 H 4.146923 5.159212 3.879096 1.091491 1.770664 13 C 3.887032 4.651167 4.318600 2.497547 2.661590 14 H 4.220059 4.847747 4.566250 2.702344 2.405006 15 H 4.732037 5.592867 5.049068 2.747251 2.983863 16 H 4.099552 4.726631 4.762264 3.472148 3.674808 17 C 2.571536 3.503326 2.869709 3.396597 4.390145 18 C 1.527554 2.153816 2.174625 3.880133 4.653129 19 H 2.149247 2.458448 3.066008 4.546821 5.252016 20 H 2.173324 2.499869 2.510174 4.680121 5.466658 21 C 3.216409 4.168488 2.951700 3.408618 4.444128 22 H 3.715711 4.496871 3.437509 4.450191 5.452256 23 H 2.900728 3.833544 2.302040 2.900250 3.821533 24 H 4.137078 5.150444 3.863613 3.528050 4.598331 25 C 3.885928 4.650229 4.314407 4.767618 5.781511 26 H 4.192096 4.811025 4.546460 5.513850 6.527012 27 H 4.731427 5.592378 5.033988 4.974127 6.031072 28 H 4.108298 4.749152 4.765770 5.186482 6.116271 29 O 4.151299 5.179982 4.400564 2.963771 3.904002 30 H 4.832628 5.774457 5.263993 3.891351 4.717450 31 C 5.615826 6.413418 6.243658 5.088003 5.799488 32 H 6.067310 6.870377 6.660319 5.090892 5.646829 33 O 4.862544 5.509672 5.658497 5.068950 5.747984 34 H 4.673406 5.244028 5.522610 4.856810 5.378836 35 C 6.616423 7.429642 7.186122 6.170018 6.991334 36 H 7.132439 8.032503 7.571234 6.242103 7.069831 37 H 7.436227 8.173884 8.089522 7.107735 7.866532 38 H 6.353159 7.131157 6.916831 6.312954 7.224853 11 12 13 14 15 11 H 0.000000 12 H 1.772160 0.000000 13 C 3.467713 2.775822 0.000000 14 H 3.680099 3.116649 1.091297 0.000000 15 H 3.785948 2.579407 1.090168 1.761494 0.000000 16 H 4.345308 3.791738 1.092492 1.750896 1.785181 17 C 3.236445 3.702905 3.914506 4.766269 4.273495 18 C 3.602929 4.537613 4.285288 4.934814 4.962041 19 H 4.466926 5.192407 4.353669 5.036969 5.086383 20 H 4.196304 5.311064 5.355232 5.983061 5.998010 21 C 2.881179 3.545017 4.767108 5.507503 4.966117 22 H 3.814416 4.617447 5.781671 6.527968 6.017664 23 H 2.103878 3.201938 4.720445 5.274629 5.001366 24 H 3.162060 3.319740 4.872424 5.666995 4.827193 25 C 4.705249 4.882684 4.835857 5.819355 5.044932 26 H 5.268628 5.694810 5.808756 6.744058 6.081862 27 H 4.976500 4.845688 5.085364 6.119989 5.059812 28 H 5.286781 5.362038 4.724116 5.722764 4.997080 29 O 3.450569 2.653378 2.803516 3.817792 2.549046 30 H 4.492582 3.588209 2.998083 4.073273 2.646272 31 C 5.751753 4.882821 3.590292 4.620930 3.316193 32 H 5.910637 4.809923 3.304303 4.220399 2.832322 33 O 5.647182 5.147902 3.470107 4.457497 3.608146 34 H 5.528651 5.050507 2.923227 3.792788 3.226929 35 C 6.709325 5.836319 4.997717 6.049231 4.624911 36 H 6.790099 5.726351 5.291680 6.320126 4.719421 37 H 7.699484 6.803628 5.673348 6.675598 5.317227 38 H 6.691139 6.061504 5.419588 6.502697 5.190736 16 17 18 19 20 16 H 0.000000 17 C 4.102327 0.000000 18 C 4.320712 1.539697 0.000000 19 H 4.110710 2.154777 1.095211 0.000000 20 H 5.413051 2.137208 1.093138 1.757528 0.000000 21 C 5.229216 1.546122 2.556609 3.476919 2.679587 22 H 6.157862 2.157421 2.844014 3.728521 2.534188 23 H 5.329060 2.210048 2.780022 3.829102 2.917042 24 H 5.409296 2.182910 3.500349 4.309968 3.717476 25 C 4.782929 1.534026 2.510153 2.606897 2.796641 26 H 5.756445 2.140996 2.705786 2.846813 2.547710 27 H 5.117362 2.187391 3.476319 3.653488 3.766059 28 H 4.427088 2.179684 2.760807 2.406305 3.203608 29 O 3.158444 2.375841 3.662564 3.950858 4.482893 30 H 3.016299 3.048735 4.217533 4.226656 5.071102 31 C 3.171654 3.992710 4.909660 4.598550 5.770320 32 H 2.911708 4.712974 5.596907 5.326486 6.540270 33 O 2.800535 3.589493 4.128141 3.591525 5.003925 34 H 2.054516 3.913486 4.223123 3.651816 5.197233 35 C 4.650534 4.579894 5.656113 5.364418 6.334961 36 H 5.132555 4.976875 6.231739 6.099763 6.892677 37 H 5.170608 5.533794 6.476051 6.043480 7.157365 38 H 5.088728 4.150769 5.202657 4.910208 5.732986 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088886 1.762370 0.000000 24 H 1.091581 1.769370 1.772631 0.000000 25 C 2.500122 2.652741 3.471276 2.787211 0.000000 26 H 2.730990 2.428051 3.696032 3.171346 1.091664 27 H 2.713813 2.917612 3.762537 2.556503 1.090745 28 H 3.465823 3.681380 4.341038 3.774297 1.089668 29 O 2.973155 3.906659 3.473187 2.658756 2.814141 30 H 3.913003 4.735057 4.520062 3.609958 3.032975 31 C 5.105011 5.811678 5.774700 4.901546 3.619207 32 H 5.746912 6.565623 6.284493 5.484221 4.578497 33 O 4.969125 5.598434 5.602591 5.053682 3.255249 34 H 5.321325 6.034594 5.795306 5.488772 3.903176 35 C 5.516589 6.040607 6.363329 5.162091 3.754121 36 H 5.656340 6.215760 6.482334 5.100928 4.249170 37 H 6.560655 7.050932 7.407669 6.248668 4.638953 38 H 5.069221 5.422334 6.017181 4.792851 3.040560 26 27 28 29 30 26 H 0.000000 27 H 1.761628 0.000000 28 H 1.767332 1.783248 0.000000 29 O 3.842597 2.595476 3.093831 0.000000 30 H 4.116777 2.742859 2.963230 1.125229 0.000000 31 C 4.648199 3.416731 3.118942 2.529460 1.430108 32 H 5.640201 4.359631 4.135065 2.895765 1.879728 33 O 4.203456 3.460167 2.483425 2.909244 2.111561 34 H 4.845282 4.228146 3.170836 3.221117 2.556010 35 C 4.630688 3.242056 3.320038 3.290522 2.284924 36 H 5.121891 3.511752 4.058779 3.356032 2.474355 37 H 5.445903 4.212284 4.036770 4.311057 3.244123 38 H 3.770421 2.521991 2.625339 3.414185 2.628327 31 32 33 34 35 31 C 0.000000 32 H 1.090704 0.000000 33 O 1.330832 2.061624 0.000000 34 H 1.921604 2.194058 0.969286 0.000000 35 C 1.487736 2.234225 2.397048 3.226270 0.000000 36 H 2.132706 2.549966 3.293038 4.039804 1.089954 37 H 2.101910 2.605166 2.818144 3.553051 1.098629 38 H 2.146847 3.119882 2.593466 3.547037 1.089747 36 37 38 36 H 0.000000 37 H 1.768707 0.000000 38 H 1.789103 1.772326 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860107 0.5452994 0.4519205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23406 -19.23274 -14.44307 -10.30750 -10.24952 Alpha occ. eigenvalues -- -10.24705 -10.20145 -10.18250 -10.18188 -10.18120 Alpha occ. eigenvalues -- -10.17750 -10.17561 -10.17459 -10.17301 -1.17334 Alpha occ. eigenvalues -- -1.14041 -0.90662 -0.84159 -0.81257 -0.79282 Alpha occ. eigenvalues -- -0.75439 -0.71434 -0.70377 -0.69769 -0.67654 Alpha occ. eigenvalues -- -0.64112 -0.62530 -0.61258 -0.59027 -0.54305 Alpha occ. eigenvalues -- -0.51337 -0.50846 -0.49148 -0.48560 -0.47587 Alpha occ. eigenvalues -- -0.46325 -0.44817 -0.44368 -0.43945 -0.43417 Alpha occ. eigenvalues -- -0.42665 -0.41649 -0.41207 -0.40916 -0.40632 Alpha occ. eigenvalues -- -0.40018 -0.39500 -0.38739 -0.38030 -0.36767 Alpha occ. eigenvalues -- -0.35593 -0.35320 -0.34251 -0.33327 -0.32767 Alpha occ. eigenvalues -- -0.27057 Alpha virt. eigenvalues -- -0.15378 -0.01254 0.00540 0.00876 0.01321 Alpha virt. eigenvalues -- 0.02372 0.02803 0.02939 0.03346 0.04095 Alpha virt. eigenvalues -- 0.05041 0.05259 0.05576 0.06202 0.06358 Alpha virt. eigenvalues -- 0.06548 0.07173 0.07732 0.08121 0.08298 Alpha virt. eigenvalues -- 0.09250 0.09335 0.09528 0.09911 0.10368 Alpha virt. eigenvalues -- 0.10829 0.11094 0.11409 0.11505 0.11988 Alpha virt. eigenvalues -- 0.12701 0.13320 0.14132 0.14433 0.14629 Alpha virt. eigenvalues -- 0.15331 0.15598 0.15887 0.16103 0.16160 Alpha virt. eigenvalues -- 0.16536 0.17090 0.17182 0.17587 0.18401 Alpha virt. eigenvalues -- 0.18559 0.18798 0.18856 0.19588 0.19724 Alpha virt. eigenvalues -- 0.19872 0.20020 0.20635 0.20826 0.21485 Alpha virt. eigenvalues -- 0.21754 0.22282 0.22460 0.22818 0.23489 Alpha virt. eigenvalues -- 0.24011 0.24558 0.24798 0.25146 0.25520 Alpha virt. eigenvalues -- 0.26058 0.26621 0.26812 0.27316 0.27475 Alpha virt. eigenvalues -- 0.27551 0.27936 0.28312 0.28559 0.28958 Alpha virt. eigenvalues -- 0.29535 0.29957 0.31003 0.31491 0.31747 Alpha virt. eigenvalues -- 0.32718 0.33720 0.33916 0.34246 0.34488 Alpha virt. eigenvalues -- 0.35404 0.35590 0.36600 0.37084 0.38237 Alpha virt. eigenvalues -- 0.38946 0.40982 0.42434 0.42634 0.44396 Alpha virt. eigenvalues -- 0.44546 0.45469 0.47076 0.48467 0.49468 Alpha virt. eigenvalues -- 0.50081 0.50926 0.51786 0.52130 0.52655 Alpha virt. eigenvalues -- 0.53472 0.53897 0.54737 0.55403 0.56035 Alpha virt. eigenvalues -- 0.57157 0.57641 0.58308 0.58876 0.59619 Alpha virt. eigenvalues -- 0.60095 0.60615 0.61363 0.61892 0.62654 Alpha virt. eigenvalues -- 0.63287 0.63986 0.64978 0.65071 0.65320 Alpha virt. eigenvalues -- 0.66387 0.66723 0.67754 0.68035 0.68437 Alpha virt. eigenvalues -- 0.69404 0.69898 0.70172 0.71015 0.71563 Alpha virt. eigenvalues -- 0.72862 0.72991 0.73991 0.74680 0.75380 Alpha virt. eigenvalues -- 0.75445 0.76013 0.76282 0.77945 0.78740 Alpha virt. eigenvalues -- 0.78906 0.79961 0.80586 0.80998 0.81973 Alpha virt. eigenvalues -- 0.87030 0.87529 0.89632 0.90758 0.92577 Alpha virt. eigenvalues -- 0.93413 0.95754 0.96984 0.98079 0.99092 Alpha virt. eigenvalues -- 0.99957 1.01975 1.03214 1.05446 1.05578 Alpha virt. eigenvalues -- 1.10045 1.11904 1.14284 1.14712 1.15707 Alpha virt. eigenvalues -- 1.17151 1.18010 1.20232 1.22177 1.22923 Alpha virt. eigenvalues -- 1.24605 1.26531 1.27138 1.31234 1.31921 Alpha virt. eigenvalues -- 1.34056 1.35284 1.37332 1.39232 1.40533 Alpha virt. eigenvalues -- 1.42952 1.43049 1.43426 1.44438 1.45617 Alpha virt. eigenvalues -- 1.46502 1.46658 1.47757 1.47992 1.48894 Alpha virt. eigenvalues -- 1.49478 1.50735 1.51024 1.52624 1.52954 Alpha virt. eigenvalues -- 1.54110 1.54623 1.55955 1.56192 1.57347 Alpha virt. eigenvalues -- 1.57663 1.58568 1.58923 1.59760 1.61101 Alpha virt. eigenvalues -- 1.61872 1.62050 1.62504 1.63213 1.63992 Alpha virt. eigenvalues -- 1.64926 1.65700 1.66568 1.68073 1.68893 Alpha virt. eigenvalues -- 1.69820 1.70010 1.70749 1.72166 1.72788 Alpha virt. eigenvalues -- 1.73184 1.74096 1.74574 1.75214 1.76618 Alpha virt. eigenvalues -- 1.77816 1.78742 1.80134 1.80285 1.81504 Alpha virt. eigenvalues -- 1.81582 1.82923 1.83861 1.86321 1.87264 Alpha virt. eigenvalues -- 1.88080 1.88458 1.90631 1.90672 1.92909 Alpha virt. eigenvalues -- 1.94887 1.96163 1.97276 2.00125 2.02396 Alpha virt. eigenvalues -- 2.02754 2.03655 2.05322 2.06273 2.08696 Alpha virt. eigenvalues -- 2.08872 2.10631 2.11543 2.12546 2.13659 Alpha virt. eigenvalues -- 2.16319 2.16871 2.18829 2.20275 2.20528 Alpha virt. eigenvalues -- 2.21225 2.22371 2.23852 2.24447 2.26940 Alpha virt. eigenvalues -- 2.29665 2.31495 2.31753 2.34881 2.37407 Alpha virt. eigenvalues -- 2.38682 2.39909 2.40284 2.43738 2.44258 Alpha virt. eigenvalues -- 2.46501 2.47205 2.47819 2.49332 2.50146 Alpha virt. eigenvalues -- 2.50590 2.51339 2.51953 2.52487 2.53033 Alpha virt. eigenvalues -- 2.54002 2.54485 2.55026 2.55519 2.56132 Alpha virt. eigenvalues -- 2.57345 2.58651 2.58855 2.60396 2.60529 Alpha virt. eigenvalues -- 2.62803 2.64840 2.65779 2.66215 2.66382 Alpha virt. eigenvalues -- 2.68870 2.69722 2.69961 2.70861 2.72921 Alpha virt. eigenvalues -- 2.73454 2.75154 2.75544 2.76396 2.77608 Alpha virt. eigenvalues -- 2.78792 2.82214 2.84710 2.86087 2.88874 Alpha virt. eigenvalues -- 2.90446 2.91611 2.93071 2.93883 2.96087 Alpha virt. eigenvalues -- 2.96659 2.97619 3.00250 3.01111 3.04208 Alpha virt. eigenvalues -- 3.04688 3.08625 3.09405 3.11749 3.15037 Alpha virt. eigenvalues -- 3.17659 3.20112 3.23711 3.25286 3.29495 Alpha virt. eigenvalues -- 3.30685 3.34797 3.36583 3.37327 3.40075 Alpha virt. eigenvalues -- 3.45365 3.49918 3.61215 3.72245 3.73889 Alpha virt. eigenvalues -- 3.76115 3.76767 3.77573 3.77967 3.78746 Alpha virt. eigenvalues -- 3.79827 3.80340 3.81229 3.82961 3.83287 Alpha virt. eigenvalues -- 3.84445 3.86605 3.87145 3.88861 3.93069 Alpha virt. eigenvalues -- 4.01585 4.07842 4.15693 4.18292 4.20087 Alpha virt. eigenvalues -- 4.25649 4.30417 4.34186 4.34689 4.59490 Alpha virt. eigenvalues -- 4.78859 5.09583 5.12880 5.32810 5.40438 Alpha virt. eigenvalues -- 5.69633 5.92120 23.72884 23.75948 23.78972 Alpha virt. eigenvalues -- 23.90104 23.93747 23.94828 23.95564 23.98019 Alpha virt. eigenvalues -- 23.98698 24.00490 24.02969 35.44541 49.85688 Alpha virt. eigenvalues -- 49.90768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.129159 -0.708584 0.018897 -0.020819 0.023451 -0.032043 2 C -0.708584 10.480325 -2.236174 0.034544 -0.058970 0.404154 3 C 0.018897 -2.236174 8.037903 0.389293 0.429690 -0.438618 4 H -0.020819 0.034544 0.389293 0.504871 -0.026682 -0.059626 5 H 0.023451 -0.058970 0.429690 -0.026682 0.500856 -0.030385 6 C -0.032043 0.404154 -0.438618 -0.059626 -0.030385 6.130912 7 H -0.003329 0.017765 -0.059750 -0.006601 -0.004499 0.450797 8 H -0.011118 0.016359 -0.034091 0.005491 -0.006045 0.451650 9 C 0.083157 -0.354799 -0.236800 -0.008744 0.003135 0.129696 10 H 0.034596 -0.094223 -0.022800 0.000258 0.001704 0.018686 11 H -0.015329 0.008733 0.001557 -0.000277 -0.000779 0.002897 12 H -0.044651 0.051998 0.018967 -0.000302 -0.000111 -0.003848 13 C -0.051926 -0.595866 0.213672 0.019836 -0.027441 -0.214472 14 H 0.018691 -0.096903 0.006039 -0.000774 0.001297 -0.005677 15 H -0.073970 0.049425 0.010669 0.000256 -0.000441 0.002715 16 H 0.041232 -0.081727 -0.006508 0.004628 -0.000114 -0.009868 17 C -0.775836 -2.221304 1.271475 -0.058899 -0.004841 0.119674 18 C -0.055434 1.223341 -1.165103 0.044360 0.021949 -0.258613 19 H -0.020014 -0.047520 0.037900 0.002600 -0.000190 -0.064670 20 H 0.022102 -0.003920 0.018454 -0.000153 -0.000297 -0.032556 21 C 0.185757 -0.107963 -0.032884 -0.010621 0.002346 0.067557 22 H 0.036960 0.005689 -0.008099 0.000012 -0.000006 0.018025 23 H -0.016144 0.016354 -0.009241 -0.000121 0.000073 0.007248 24 H -0.050278 -0.023391 0.000333 0.000022 0.000004 -0.003233 25 C -0.061965 0.108988 0.082011 0.010245 -0.000929 -0.219724 26 H 0.022379 0.001789 0.000845 -0.000005 0.000000 -0.004088 27 H -0.059201 -0.009719 -0.005891 0.000025 -0.000001 0.001072 28 H 0.001543 0.001142 0.006385 0.000142 -0.000002 -0.006332 29 O -0.611133 0.065627 0.007068 0.001003 -0.000949 0.020690 30 H 0.048402 -0.004125 -0.002835 0.000137 -0.000006 -0.002723 31 C -0.179399 0.000410 -0.036425 0.001653 0.000103 0.012283 32 H 0.015768 0.001719 -0.002578 -0.000028 -0.000002 -0.000038 33 O -0.040068 0.025328 -0.009414 -0.001323 -0.000125 0.007568 34 H 0.017241 -0.011605 0.012722 0.000146 0.000077 -0.002818 35 C 0.046970 0.014936 0.011190 0.000203 -0.000012 -0.002561 36 H -0.004727 0.002873 0.000033 0.000000 0.000000 -0.000072 37 H 0.003261 -0.002280 0.000041 0.000000 0.000000 -0.000074 38 H -0.006306 0.001050 0.000040 -0.000001 0.000000 0.000705 7 8 9 10 11 12 1 N -0.003329 -0.011118 0.083157 0.034596 -0.015329 -0.044651 2 C 0.017765 0.016359 -0.354799 -0.094223 0.008733 0.051998 3 C -0.059750 -0.034091 -0.236800 -0.022800 0.001557 0.018967 4 H -0.006601 0.005491 -0.008744 0.000258 -0.000277 -0.000302 5 H -0.004499 -0.006045 0.003135 0.001704 -0.000779 -0.000111 6 C 0.450797 0.451650 0.129696 0.018686 0.002897 -0.003848 7 H 0.510481 -0.029195 0.003695 -0.000043 -0.000133 0.000021 8 H -0.029195 0.509060 -0.030942 0.000368 -0.001423 -0.000183 9 C 0.003695 -0.030942 6.103018 0.479537 0.364416 0.349405 10 H -0.000043 0.000368 0.479537 0.495822 -0.024494 -0.021612 11 H -0.000133 -0.001423 0.364416 -0.024494 0.522175 -0.025999 12 H 0.000021 -0.000183 0.349405 -0.021612 -0.025999 0.494646 13 C -0.001778 0.005932 -0.275304 -0.040019 0.008490 0.007644 14 H -0.000013 0.000003 -0.010885 0.001451 0.000191 -0.000321 15 H 0.000009 0.000011 -0.017933 -0.000064 -0.000004 0.002996 16 H -0.000011 0.000073 0.007097 0.000287 -0.000501 -0.000168 17 C 0.015735 0.023403 0.098217 0.002388 0.017336 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-0.000655 -0.000009 0.000000 -0.000001 25 26 27 28 29 30 1 N -0.061965 0.022379 -0.059201 0.001543 -0.611133 0.048402 2 C 0.108988 0.001789 -0.009719 0.001142 0.065627 -0.004125 3 C 0.082011 0.000845 -0.005891 0.006385 0.007068 -0.002835 4 H 0.010245 -0.000005 0.000025 0.000142 0.001003 0.000137 5 H -0.000929 0.000000 -0.000001 -0.000002 -0.000949 -0.000006 6 C -0.219724 -0.004088 0.001072 -0.006332 0.020690 -0.002723 7 H -0.002454 -0.000013 0.000012 -0.000009 0.000103 -0.000003 8 H 0.008278 -0.000006 0.000011 0.000058 0.001008 0.000006 9 C -0.066341 0.000289 0.002079 -0.002210 0.020918 -0.009450 10 H -0.000185 -0.000001 0.000000 -0.000001 -0.005220 0.000122 11 H -0.005798 0.000005 -0.000018 0.000004 0.004604 -0.000105 12 H 0.002796 0.000002 -0.000002 0.000010 0.010129 0.000432 13 C 0.067889 -0.000204 0.003528 -0.000682 -0.028167 0.031198 14 H -0.000270 0.000000 0.000001 0.000003 0.001665 -0.000297 15 H 0.002149 0.000001 0.000000 0.000036 0.021123 0.002089 16 H 0.001115 0.000001 0.000025 -0.000020 -0.012361 -0.001111 17 C -0.513343 -0.108038 0.050764 -0.020737 0.075900 -0.083374 18 C 0.128468 0.013051 0.015641 -0.030315 0.104770 0.006419 19 H 0.032061 -0.000898 0.000189 0.004008 0.002726 -0.000063 20 H -0.032604 0.001376 -0.000484 -0.000209 -0.000850 -0.000023 21 C -0.339085 -0.020232 -0.014016 0.015051 -0.054770 -0.005425 22 H -0.035982 0.001217 -0.000256 0.000314 -0.005280 0.000151 23 H 0.004410 0.000218 0.000081 -0.000428 0.004108 -0.000165 24 H 0.002819 -0.000211 0.003011 -0.000133 0.014111 -0.000051 25 C 6.166557 0.469674 0.369297 0.407750 -0.072915 0.056576 26 H 0.469674 0.490710 -0.024390 -0.025343 0.001419 -0.000319 27 H 0.369297 -0.024390 0.506818 -0.026756 0.016237 -0.001321 28 H 0.407750 -0.025343 -0.026756 0.490203 -0.001308 0.000253 29 O -0.072915 0.001419 0.016237 -0.001308 8.134820 0.064522 30 H 0.056576 -0.000319 -0.001321 0.000253 0.064522 0.513672 31 C 0.042703 0.001242 -0.004317 0.011702 0.103390 0.237683 32 H -0.001626 0.000007 -0.000008 -0.000113 -0.011438 -0.020003 33 O -0.033171 0.000855 -0.000963 -0.005010 0.060821 -0.045416 34 H -0.007781 -0.000051 0.000082 0.000691 -0.012680 -0.004584 35 C -0.053461 0.000132 0.003441 -0.006237 -0.017359 -0.098634 36 H -0.003644 -0.000012 -0.000091 -0.000056 0.002625 -0.003283 37 H 0.004839 -0.000012 0.000044 -0.000060 -0.001829 0.006461 38 H -0.013672 0.000232 0.000873 0.000523 0.001580 -0.006395 31 32 33 34 35 36 1 N -0.179399 0.015768 -0.040068 0.017241 0.046970 -0.004727 2 C 0.000410 0.001719 0.025328 -0.011605 0.014936 0.002873 3 C -0.036425 -0.002578 -0.009414 0.012722 0.011190 0.000033 4 H 0.001653 -0.000028 -0.001323 0.000146 0.000203 0.000000 5 H 0.000103 -0.000002 -0.000125 0.000077 -0.000012 0.000000 6 C 0.012283 -0.000038 0.007568 -0.002818 -0.002561 -0.000072 7 H -0.000044 0.000000 0.000008 -0.000009 0.000007 0.000000 8 H 0.000080 0.000000 -0.000031 0.000015 0.000047 0.000000 9 C 0.016682 -0.000021 0.018662 -0.000418 -0.009386 -0.000089 10 H -0.000028 -0.000008 -0.000037 -0.000003 0.000012 0.000000 11 H -0.000109 0.000000 0.000033 -0.000010 -0.000084 0.000000 12 H 0.000660 -0.000022 0.000068 -0.000020 0.000168 0.000002 13 C 0.009358 0.000468 -0.045862 -0.006701 -0.008424 -0.001399 14 H 0.001071 -0.000043 0.000410 -0.000053 0.000145 0.000000 15 H 0.001330 -0.000129 0.000460 -0.001318 0.000303 0.000027 16 H 0.003575 -0.000989 -0.006246 0.012787 -0.001044 -0.000004 17 C -0.103507 0.007481 0.128497 0.016791 0.021257 0.001462 18 C 0.024431 0.000611 -0.028916 -0.001873 0.001437 -0.000199 19 H 0.000567 -0.000006 -0.000059 0.000038 0.000164 -0.000001 20 H -0.000192 0.000000 0.000014 -0.000003 0.000055 0.000000 21 C -0.012858 -0.000181 0.004820 0.000748 0.012458 0.001164 22 H -0.000233 -0.000001 -0.000069 -0.000001 0.000135 -0.000001 23 H 0.000079 0.000001 0.000050 -0.000005 -0.000064 0.000000 24 H 0.001014 -0.000003 0.000187 -0.000004 -0.000475 -0.000006 25 C 0.042703 -0.001626 -0.033171 -0.007781 -0.053461 -0.003644 26 H 0.001242 0.000007 0.000855 -0.000051 0.000132 -0.000012 27 H -0.004317 -0.000008 -0.000963 0.000082 0.003441 -0.000091 28 H 0.011702 -0.000113 -0.005010 0.000691 -0.006237 -0.000056 29 O 0.103390 -0.011438 0.060821 -0.012680 -0.017359 0.002625 30 H 0.237683 -0.020003 -0.045416 -0.004584 -0.098634 -0.003283 31 C 5.487206 0.393419 0.279355 -0.020991 -0.054605 -0.058089 32 H 0.393419 0.455441 -0.050825 -0.001675 -0.032826 -0.002617 33 O 0.279355 -0.050825 7.612547 0.301201 -0.100513 0.012194 34 H -0.020991 -0.001675 0.301201 0.377615 0.021470 -0.000218 35 C -0.054605 -0.032826 -0.100513 0.021470 5.569171 0.427597 36 H -0.058089 -0.002617 0.012194 -0.000218 0.427597 0.471219 37 H -0.056424 -0.003328 -0.007061 0.000178 0.412702 -0.019552 38 H 0.026148 0.005040 -0.005035 0.000716 0.347482 -0.020381 37 38 1 N 0.003261 -0.006306 2 C -0.002280 0.001050 3 C 0.000041 0.000040 4 H 0.000000 -0.000001 5 H 0.000000 0.000000 6 C -0.000074 0.000705 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C -0.000024 0.000438 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 -0.000001 13 C 0.001623 -0.001840 14 H 0.000000 0.000001 15 H -0.000006 0.000006 16 H -0.000010 -0.000007 17 C -0.003708 0.017683 18 C 0.000059 -0.000527 19 H -0.000002 -0.000001 20 H 0.000000 0.000000 21 C -0.000260 -0.000655 22 H 0.000000 -0.000009 23 H 0.000000 0.000000 24 H 0.000000 -0.000001 25 C 0.004839 -0.013672 26 H -0.000012 0.000232 27 H 0.000044 0.000873 28 H -0.000060 0.000523 29 O -0.001829 0.001580 30 H 0.006461 -0.006395 31 C -0.056424 0.026148 32 H -0.003328 0.005040 33 O -0.007061 -0.005035 34 H 0.000178 0.000716 35 C 0.412702 0.347482 36 H -0.019552 -0.020381 37 H 0.482076 -0.020201 38 H -0.020201 0.488838 Mulliken atomic charges: 1 1 N 0.092708 2 C 0.126522 3 C -0.267973 4 H 0.175251 5 H 0.178139 6 C -0.454292 7 H 0.175788 8 H 0.161783 9 C -0.533950 10 H 0.174715 11 H 0.154746 12 H 0.177022 13 C -0.542143 14 H 0.186963 15 H 0.191730 16 H 0.134809 17 C -0.152432 18 C -0.172714 19 H 0.169690 20 H 0.177473 21 C -0.543724 22 H 0.173578 23 H 0.153253 24 H 0.177450 25 C -0.503675 26 H 0.178380 27 H 0.174204 28 H 0.186145 29 O 0.095291 30 H 0.321585 31 C -0.128921 32 H 0.248552 33 O -0.072933 34 H 0.310304 35 C -0.505796 36 H 0.195246 37 H 0.203544 38 H 0.183681 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.092708 2 C 0.126522 3 C 0.085417 6 C -0.116721 9 C -0.027467 13 C -0.028640 17 C -0.152432 18 C 0.174448 21 C -0.039442 25 C 0.035054 29 O 0.416876 31 C 0.119631 33 O 0.237370 35 C 0.076675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3535.9584 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9298 Y= -3.4698 Z= 3.1755 Tot= 5.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.8786 YY= -72.0897 ZZ= -80.7495 XY= 2.3903 XZ= -2.4202 YZ= -6.5438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3606 YY= -0.8504 ZZ= -9.5102 XY= 2.3903 XZ= -2.4202 YZ= -6.5438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.5916 YYY= -1.4601 ZZZ= -6.3463 XYY= -97.0488 XXY= -12.1122 XXZ= 0.6265 XZZ= -105.7029 YZZ= -9.2586 YYZ= 1.1867 XYZ= 2.7325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2604.3488 YYYY= -1126.8498 ZZZZ= -664.5640 XXXY= -47.6113 XXXZ= 109.7583 YYYX= -33.5213 YYYZ= 28.4110 ZZZX= 135.9164 ZZZY= 19.0152 XXYY= -616.9887 XXZZ= -562.2330 YYZZ= -299.1703 XXYZ= 15.0304 YYXZ= 35.2200 ZZXY= -6.3751 N-N= 1.080554580265D+03 E-N=-3.630220372266D+03 KE= 6.358002361531D+02 1\1\GINC-NODE-SW-092\FTS\RB3LYP\6-311+G(d,p)\C11H24N1O2(1+)\APB46\28-O ct-2015\0\\# opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf =(cpcm,solvent=water) geom=(nocrowd) NoSymm\\FM137\\1,1\N,1.2781986822 ,-0.1270456906,-0.2574407488\C,2.4031567722,-1.1411747976,-0.187255171 5\C,3.4817575088,-0.6184218843,0.7802320799\H,3.1208666529,-0.73787610 89,1.8072281239\H,4.3560165284,-1.2658779925,0.6745202745\C,3.85466019 23,0.8462466197,0.5574967232\H,4.6053712048,1.144782457,1.2936640674\H ,4.3152987083,0.9884688338,-0.4244477664\C,2.9658268576,-1.3653990522, -1.6090895022\H,3.6872497085,-2.1845735501,-1.5735470137\H,3.476661114 7,-0.4867054328,-1.9986488918\H,2.1660639984,-1.641177437,-2.298783096 1\C,1.8494980528,-2.4758608585,0.3295770335\H,2.6671637773,-3.19818230 91,0.3541654575\H,1.0707497083,-2.8786649176,-0.3183158428\H,1.4736558 816,-2.3949881113,1.3521914504\C,1.4762543874,1.3752114145,-0.26480476 46\C,2.6136593632,1.7232876346,0.7128552883\H,2.2354719904,1.626228563 8,1.7361056395\H,2.8590686238,2.7781083283,0.5642676003\C,1.7946569879 ,1.8342191315,-1.7064786477\H,1.7941061875,2.9260483904,-1.7305261861\ H,2.7690981782,1.4938675001,-2.0533198753\H,1.0306509818,1.4767380192, -2.3993366215\C,0.1818579746,2.0612204698,0.1903498382\H,0.3607762295, 3.1377713521,0.2178505386\H,-0.6384450048,1.880049593,-0.5053552623\H, -0.1054905373,1.7377157216,1.1904256103\O,0.214587707,-0.5431794629,-0 .8752109133\H,-0.613606029,-0.8427094629,-0.1748415503\C,-1.3969707014 ,-1.0945307875,0.9948316584\H,-1.3932921205,-2.180289575,0.8911541\O,- 0.5875184836,-0.586374817,1.9209402428\H,0.0381328916,-1.2423289815,2. 2641598935\C,-2.6520284997,-0.3416388816,0.7277331759\H,-3.0782111121, -0.6310557321,-0.2327905484\H,-3.3755465907,-0.6074378946,1.5105852262 \H,-2.4942302629,0.7360576583,0.7626281806\\Version=EM64L-G09RevA.02\H F=-638.7351878\RMSD=6.294e-09\RMSF=5.442e-06\Dipole=-1.510542,-1.27361 67,1.0716597\Quadrupole=7.7028841,-0.632253,-7.070631,1.7771179,-1.799 3561,-4.8651608\PG=C01 [X(C11H24N1O2)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 1 days 7 hours 1 minutes 41.1 seconds. File lengths (MBytes): RWF= 808 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 28 20:45:10 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=1,15=1,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ----- FM137 ----- Redundant internal coordinates taken from checkpoint file: FM137.chk Charge = 1 Multiplicity = 1 N,0,1.2781986822,-0.1270456906,-0.2574407488 C,0,2.4031567722,-1.1411747976,-0.1872551715 C,0,3.4817575088,-0.6184218843,0.7802320799 H,0,3.1208666529,-0.7378761089,1.8072281239 H,0,4.3560165284,-1.2658779925,0.6745202745 C,0,3.8546601923,0.8462466197,0.5574967232 H,0,4.6053712048,1.144782457,1.2936640674 H,0,4.3152987083,0.9884688338,-0.4244477664 C,0,2.9658268576,-1.3653990522,-1.6090895022 H,0,3.6872497085,-2.1845735501,-1.5735470137 H,0,3.4766611147,-0.4867054328,-1.9986488918 H,0,2.1660639984,-1.641177437,-2.2987830961 C,0,1.8494980528,-2.4758608585,0.3295770335 H,0,2.6671637773,-3.1981823091,0.3541654575 H,0,1.0707497083,-2.8786649176,-0.3183158428 H,0,1.4736558816,-2.3949881113,1.3521914504 C,0,1.4762543874,1.3752114145,-0.2648047646 C,0,2.6136593632,1.7232876346,0.7128552883 H,0,2.2354719904,1.6262285638,1.7361056395 H,0,2.8590686238,2.7781083283,0.5642676003 C,0,1.7946569879,1.8342191315,-1.7064786477 H,0,1.7941061875,2.9260483904,-1.7305261861 H,0,2.7690981782,1.4938675001,-2.0533198753 H,0,1.0306509818,1.4767380192,-2.3993366215 C,0,0.1818579746,2.0612204698,0.1903498382 H,0,0.3607762295,3.1377713521,0.2178505386 H,0,-0.6384450048,1.880049593,-0.5053552623 H,0,-0.1054905373,1.7377157216,1.1904256103 O,0,0.214587707,-0.5431794629,-0.8752109133 H,0,-0.613606029,-0.8427094629,-0.1748415503 C,0,-1.3969707014,-1.0945307875,0.9948316584 H,0,-1.3932921205,-2.180289575,0.8911541 O,0,-0.5875184836,-0.586374817,1.9209402428 H,0,0.0381328916,-1.2423289815,2.2641598935 C,0,-2.6520284997,-0.3416388816,0.7277331759 H,0,-3.0782111121,-0.6310557321,-0.2327905484 H,0,-3.3755465907,-0.6074378946,1.5105852262 H,0,-2.4942302629,0.7360576583,0.7626281806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5153 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.2985 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5404 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5455 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5346 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.093 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5277 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5276 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0913 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5397 calculate D2E/DX2 analytically ! ! R20 R(17,21) 1.5461 calculate D2E/DX2 analytically ! ! R21 R(17,25) 1.534 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0952 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0931 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0921 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0889 calculate D2E/DX2 analytically ! ! R26 R(21,24) 1.0916 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.0897 calculate D2E/DX2 analytically ! ! R30 R(29,30) 1.1252 calculate D2E/DX2 analytically ! ! R31 R(30,31) 1.4301 calculate D2E/DX2 analytically ! ! R32 R(31,32) 1.0907 calculate D2E/DX2 analytically ! ! R33 R(31,33) 1.3308 calculate D2E/DX2 analytically ! ! R34 R(31,35) 1.4877 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9693 calculate D2E/DX2 analytically ! ! R36 R(35,36) 1.09 calculate D2E/DX2 analytically ! ! R37 R(35,37) 1.0986 calculate D2E/DX2 analytically ! ! R38 R(35,38) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 124.4965 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 114.5454 calculate D2E/DX2 analytically ! ! A3 A(17,1,29) 114.9908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7609 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 108.9402 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 109.246 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 111.8481 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.649 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 108.3613 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.7389 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 107.3559 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 113.8731 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 106.8388 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.7688 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 111.0123 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 109.3487 calculate D2E/DX2 analytically ! ! A17 A(3,6,8) 110.9963 calculate D2E/DX2 analytically ! ! A18 A(3,6,18) 109.7138 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 106.2519 calculate D2E/DX2 analytically ! ! A20 A(7,6,18) 109.4312 calculate D2E/DX2 analytically ! ! A21 A(8,6,18) 111.0235 calculate D2E/DX2 analytically ! ! A22 A(2,9,10) 108.6253 calculate D2E/DX2 analytically ! ! A23 A(2,9,11) 112.5197 calculate D2E/DX2 analytically ! ! A24 A(2,9,12) 110.562 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 107.887 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 108.3645 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 108.7653 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 108.236 calculate D2E/DX2 analytically ! ! A29 A(2,13,15) 112.2667 calculate D2E/DX2 analytically ! ! A30 A(2,13,16) 112.0229 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 107.7013 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 106.5989 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 109.7488 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 108.5176 calculate D2E/DX2 analytically ! ! A35 A(1,17,21) 109.0125 calculate D2E/DX2 analytically ! ! A36 A(1,17,25) 109.3673 calculate D2E/DX2 analytically ! ! A37 A(18,17,21) 111.8903 calculate D2E/DX2 analytically ! ! A38 A(18,17,25) 109.5014 calculate D2E/DX2 analytically ! ! A39 A(21,17,25) 108.5219 calculate D2E/DX2 analytically ! ! A40 A(6,18,17) 113.9393 calculate D2E/DX2 analytically ! ! A41 A(6,18,19) 108.9458 calculate D2E/DX2 analytically ! ! A42 A(6,18,20) 110.9659 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 108.5497 calculate D2E/DX2 analytically ! ! A44 A(17,18,20) 107.3181 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 106.86 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.4957 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 112.8617 calculate D2E/DX2 analytically ! ! A48 A(17,21,24) 110.5173 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 107.8141 calculate D2E/DX2 analytically ! ! A50 A(22,21,24) 108.245 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 108.772 calculate D2E/DX2 analytically ! ! A52 A(17,25,26) 108.0704 calculate D2E/DX2 analytically ! ! A53 A(17,25,27) 111.7806 calculate D2E/DX2 analytically ! ! A54 A(17,25,28) 111.2265 calculate D2E/DX2 analytically ! ! A55 A(26,25,27) 107.6454 calculate D2E/DX2 analytically ! ! A56 A(26,25,28) 108.2325 calculate D2E/DX2 analytically ! ! A57 A(27,25,28) 109.74 calculate D2E/DX2 analytically ! ! A58 A(1,29,30) 113.0834 calculate D2E/DX2 analytically ! ! A59 A(30,31,32) 95.4913 calculate D2E/DX2 analytically ! ! A60 A(30,31,33) 99.7155 calculate D2E/DX2 analytically ! ! A61 A(30,31,35) 103.0703 calculate D2E/DX2 analytically ! ! A62 A(32,31,33) 116.3721 calculate D2E/DX2 analytically ! ! A63 A(32,31,35) 119.3111 calculate D2E/DX2 analytically ! ! A64 A(33,31,35) 116.411 calculate D2E/DX2 analytically ! ! A65 A(31,33,34) 112.3713 calculate D2E/DX2 analytically ! ! A66 A(31,35,36) 110.7135 calculate D2E/DX2 analytically ! ! A67 A(31,35,37) 107.7702 calculate D2E/DX2 analytically ! ! A68 A(31,35,38) 111.8739 calculate D2E/DX2 analytically ! ! A69 A(36,35,37) 107.8309 calculate D2E/DX2 analytically ! ! A70 A(36,35,38) 110.3304 calculate D2E/DX2 analytically ! ! A71 A(37,35,38) 108.1681 calculate D2E/DX2 analytically ! ! A72 L(29,30,31,35,-1) 186.9404 calculate D2E/DX2 analytically ! ! A73 L(29,30,31,35,-2) 205.6675 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 38.9279 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,9) -83.2187 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,13) 158.5804 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,3) -169.7461 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,9) 68.1073 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,13) -50.0936 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -39.1373 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,21) 82.9549 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,25) -158.5376 calculate D2E/DX2 analytically ! ! D10 D(29,1,17,18) 169.6493 calculate D2E/DX2 analytically ! ! D11 D(29,1,17,21) -68.2584 calculate D2E/DX2 analytically ! ! D12 D(29,1,17,25) 50.249 calculate D2E/DX2 analytically ! ! D13 D(2,1,29,30) 102.1668 calculate D2E/DX2 analytically ! ! D14 D(17,1,29,30) -103.7013 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 75.0407 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,5) -169.7131 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) -46.4048 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -164.5942 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,5) -49.348 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,6) 73.9603 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) -44.3606 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,5) 70.8857 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,6) -165.8061 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,10) -172.9958 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,11) 67.6238 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,12) -54.211 calculate D2E/DX2 analytically ! ! D27 D(3,2,9,10) 66.7438 calculate D2E/DX2 analytically ! ! D28 D(3,2,9,11) -52.6366 calculate D2E/DX2 analytically ! ! D29 D(3,2,9,12) -174.4714 calculate D2E/DX2 analytically ! ! D30 D(13,2,9,10) -54.2395 calculate D2E/DX2 analytically ! ! D31 D(13,2,9,11) -173.6199 calculate D2E/DX2 analytically ! ! D32 D(13,2,9,12) 64.5453 calculate D2E/DX2 analytically ! ! D33 D(1,2,13,14) 178.859 calculate D2E/DX2 analytically ! ! D34 D(1,2,13,15) 60.1191 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,16) -63.9009 calculate D2E/DX2 analytically ! ! D36 D(3,2,13,14) -62.0381 calculate D2E/DX2 analytically ! ! D37 D(3,2,13,15) 179.222 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,16) 55.2021 calculate D2E/DX2 analytically ! ! D39 D(9,2,13,14) 60.2965 calculate D2E/DX2 analytically ! ! D40 D(9,2,13,15) -58.4435 calculate D2E/DX2 analytically ! ! D41 D(9,2,13,16) 177.5366 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,7) 178.7681 calculate D2E/DX2 analytically ! ! D43 D(2,3,6,8) -64.3292 calculate D2E/DX2 analytically ! ! D44 D(2,3,6,18) 58.7439 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,7) 57.3392 calculate D2E/DX2 analytically ! ! D46 D(4,3,6,8) 174.2419 calculate D2E/DX2 analytically ! ! D47 D(4,3,6,18) -62.685 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,7) -59.9363 calculate D2E/DX2 analytically ! ! D49 D(5,3,6,8) 56.9664 calculate D2E/DX2 analytically ! ! D50 D(5,3,6,18) -179.9605 calculate D2E/DX2 analytically ! ! D51 D(3,6,18,17) -59.139 calculate D2E/DX2 analytically ! ! D52 D(3,6,18,19) 62.2203 calculate D2E/DX2 analytically ! ! D53 D(3,6,18,20) 179.6023 calculate D2E/DX2 analytically ! ! D54 D(7,6,18,17) -179.113 calculate D2E/DX2 analytically ! ! D55 D(7,6,18,19) -57.7536 calculate D2E/DX2 analytically ! ! D56 D(7,6,18,20) 59.6284 calculate D2E/DX2 analytically ! ! D57 D(8,6,18,17) 63.9181 calculate D2E/DX2 analytically ! ! D58 D(8,6,18,19) -174.7226 calculate D2E/DX2 analytically ! ! D59 D(8,6,18,20) -57.3406 calculate D2E/DX2 analytically ! ! D60 D(1,17,18,6) 46.9687 calculate D2E/DX2 analytically ! ! D61 D(1,17,18,19) -74.6103 calculate D2E/DX2 analytically ! ! D62 D(1,17,18,20) 170.2337 calculate D2E/DX2 analytically ! ! D63 D(21,17,18,6) -73.3518 calculate D2E/DX2 analytically ! ! D64 D(21,17,18,19) 165.0693 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,20) 49.9132 calculate D2E/DX2 analytically ! ! D66 D(25,17,18,6) 166.2849 calculate D2E/DX2 analytically ! ! D67 D(25,17,18,19) 44.706 calculate D2E/DX2 analytically ! ! D68 D(25,17,18,20) -70.4501 calculate D2E/DX2 analytically ! ! D69 D(1,17,21,22) 171.9891 calculate D2E/DX2 analytically ! ! D70 D(1,17,21,23) -68.5957 calculate D2E/DX2 analytically ! ! D71 D(1,17,21,24) 53.4554 calculate D2E/DX2 analytically ! ! D72 D(18,17,21,22) -67.9796 calculate D2E/DX2 analytically ! ! D73 D(18,17,21,23) 51.4355 calculate D2E/DX2 analytically ! ! D74 D(18,17,21,24) 173.4867 calculate D2E/DX2 analytically ! ! D75 D(25,17,21,22) 52.9532 calculate D2E/DX2 analytically ! ! D76 D(25,17,21,23) 172.3684 calculate D2E/DX2 analytically ! ! D77 D(25,17,21,24) -65.5805 calculate D2E/DX2 analytically ! ! D78 D(1,17,25,26) 177.6412 calculate D2E/DX2 analytically ! ! D79 D(1,17,25,27) -64.0815 calculate D2E/DX2 analytically ! ! D80 D(1,17,25,28) 58.9697 calculate D2E/DX2 analytically ! ! D81 D(18,17,25,26) 58.85 calculate D2E/DX2 analytically ! ! D82 D(18,17,25,27) 177.1272 calculate D2E/DX2 analytically ! ! D83 D(18,17,25,28) -59.8216 calculate D2E/DX2 analytically ! ! D84 D(21,17,25,26) -63.5463 calculate D2E/DX2 analytically ! ! D85 D(21,17,25,27) 54.7309 calculate D2E/DX2 analytically ! ! D86 D(21,17,25,28) 177.7821 calculate D2E/DX2 analytically ! ! D87 D(1,29,31,32) -109.8892 calculate D2E/DX2 analytically ! ! D88 D(1,29,31,33) 7.2233 calculate D2E/DX2 analytically ! ! D89 D(1,29,31,35) 125.8677 calculate D2E/DX2 analytically ! ! D90 D(30,31,33,34) -89.4327 calculate D2E/DX2 analytically ! ! D91 D(32,31,33,34) 11.7099 calculate D2E/DX2 analytically ! ! D92 D(35,31,33,34) 160.6169 calculate D2E/DX2 analytically ! ! D93 D(30,31,35,36) 53.6675 calculate D2E/DX2 analytically ! ! D94 D(30,31,35,37) 171.3751 calculate D2E/DX2 analytically ! ! D95 D(30,31,35,38) -69.8416 calculate D2E/DX2 analytically ! ! D96 D(32,31,35,36) -50.3965 calculate D2E/DX2 analytically ! ! D97 D(32,31,35,37) 67.3112 calculate D2E/DX2 analytically ! ! D98 D(32,31,35,38) -173.9056 calculate D2E/DX2 analytically ! ! D99 D(33,31,35,36) 161.6505 calculate D2E/DX2 analytically ! ! D100 D(33,31,35,37) -80.6418 calculate D2E/DX2 analytically ! ! D101 D(33,31,35,38) 38.1415 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.278199 -0.127046 -0.257441 2 6 0 2.403157 -1.141175 -0.187255 3 6 0 3.481758 -0.618422 0.780232 4 1 0 3.120867 -0.737876 1.807228 5 1 0 4.356017 -1.265878 0.674520 6 6 0 3.854660 0.846247 0.557497 7 1 0 4.605371 1.144782 1.293664 8 1 0 4.315299 0.988469 -0.424448 9 6 0 2.965827 -1.365399 -1.609090 10 1 0 3.687250 -2.184574 -1.573547 11 1 0 3.476661 -0.486705 -1.998649 12 1 0 2.166064 -1.641177 -2.298783 13 6 0 1.849498 -2.475861 0.329577 14 1 0 2.667164 -3.198182 0.354165 15 1 0 1.070750 -2.878665 -0.318316 16 1 0 1.473656 -2.394988 1.352191 17 6 0 1.476254 1.375211 -0.264805 18 6 0 2.613659 1.723288 0.712855 19 1 0 2.235472 1.626229 1.736106 20 1 0 2.859069 2.778108 0.564268 21 6 0 1.794657 1.834219 -1.706479 22 1 0 1.794106 2.926048 -1.730526 23 1 0 2.769098 1.493868 -2.053320 24 1 0 1.030651 1.476738 -2.399337 25 6 0 0.181858 2.061220 0.190350 26 1 0 0.360776 3.137771 0.217851 27 1 0 -0.638445 1.880050 -0.505355 28 1 0 -0.105491 1.737716 1.190426 29 8 0 0.214588 -0.543179 -0.875211 30 1 0 -0.613606 -0.842709 -0.174842 31 6 0 -1.396971 -1.094531 0.994832 32 1 0 -1.393292 -2.180290 0.891154 33 8 0 -0.587518 -0.586375 1.920940 34 1 0 0.038133 -1.242329 2.264160 35 6 0 -2.652028 -0.341639 0.727733 36 1 0 -3.078211 -0.631056 -0.232791 37 1 0 -3.375547 -0.607438 1.510585 38 1 0 -2.494230 0.736058 0.762628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516217 0.000000 3 C 2.484731 1.540351 0.000000 4 H 2.833972 2.157712 1.095095 0.000000 5 H 3.411518 2.138193 1.093025 1.757102 0.000000 6 C 2.872207 2.571257 1.527718 2.147027 2.173965 7 H 3.885042 3.502638 2.152907 2.451919 2.501360 8 H 3.239790 2.871921 2.174429 3.063872 2.508280 9 C 2.491699 1.545473 2.555977 3.476931 2.675333 10 H 3.430610 2.158560 2.834666 3.720667 2.518940 11 H 2.827437 2.204969 2.782006 3.830715 2.919967 12 H 2.692207 2.182834 3.501059 4.311256 3.711775 13 C 2.487550 1.534614 2.513452 2.611594 2.804582 14 H 3.425663 2.143389 2.738660 2.893155 2.586243 15 H 2.760099 2.193481 3.482595 3.647450 3.792068 16 H 2.787953 2.192240 2.741495 2.380416 3.168932 17 C 1.515274 2.682790 3.014750 3.385736 4.018795 18 C 2.479650 3.009926 2.498347 2.740846 3.460114 19 H 2.822157 3.374308 2.739594 2.525465 3.740047 20 H 3.407972 4.016643 3.459884 3.738400 4.313564 21 C 2.492589 3.395774 3.878851 4.551993 4.673363 22 H 3.428925 4.392600 4.659972 5.263111 5.469907 23 H 2.841711 3.249547 3.605366 4.473058 4.192328 24 H 2.687214 3.691957 4.528496 5.193140 5.294204 25 C 2.488170 3.915621 4.291594 4.368868 5.359814 26 H 3.424412 4.758656 4.915871 5.016459 5.963440 27 H 2.786291 4.298875 4.987100 5.131666 6.019436 28 H 2.736466 4.059474 4.311379 4.113196 5.403034 29 O 1.298490 2.370805 3.663407 3.959778 4.480557 30 H 2.024333 3.031517 4.211232 4.229170 5.059411 31 C 3.108174 3.980009 4.906600 4.604133 5.764445 32 H 3.559767 4.081146 5.120336 4.826736 5.825601 33 O 2.904691 3.700869 4.226257 3.713220 5.143328 34 H 3.023258 3.407786 3.801296 3.156977 4.601264 35 C 4.057500 5.199169 6.140252 5.886309 7.068928 36 H 4.385538 5.505242 6.637738 6.526994 7.516246 37 H 5.001404 6.046565 6.896097 6.504490 7.804461 38 H 4.002088 5.330167 6.127590 5.898558 7.137324 6 7 8 9 10 6 C 0.000000 7 H 1.092993 0.000000 8 H 1.093906 1.749424 0.000000 9 C 3.221102 4.173140 2.960599 0.000000 10 H 3.708806 4.488703 3.432648 1.092136 0.000000 11 H 2.907495 3.843835 2.314641 1.088490 1.762900 12 H 4.146923 5.159212 3.879096 1.091491 1.770664 13 C 3.887032 4.651167 4.318600 2.497547 2.661590 14 H 4.220059 4.847747 4.566250 2.702344 2.405006 15 H 4.732037 5.592867 5.049068 2.747251 2.983863 16 H 4.099552 4.726631 4.762264 3.472148 3.674808 17 C 2.571536 3.503326 2.869709 3.396597 4.390145 18 C 1.527554 2.153816 2.174625 3.880133 4.653129 19 H 2.149247 2.458448 3.066008 4.546821 5.252016 20 H 2.173324 2.499869 2.510174 4.680121 5.466658 21 C 3.216409 4.168488 2.951700 3.408618 4.444128 22 H 3.715711 4.496871 3.437509 4.450191 5.452256 23 H 2.900728 3.833544 2.302040 2.900250 3.821533 24 H 4.137078 5.150444 3.863613 3.528050 4.598331 25 C 3.885928 4.650229 4.314407 4.767618 5.781511 26 H 4.192096 4.811025 4.546460 5.513850 6.527012 27 H 4.731427 5.592378 5.033988 4.974127 6.031072 28 H 4.108298 4.749152 4.765770 5.186482 6.116271 29 O 4.151299 5.179982 4.400564 2.963771 3.904002 30 H 4.832628 5.774457 5.263993 3.891351 4.717450 31 C 5.615826 6.413418 6.243658 5.088003 5.799488 32 H 6.067310 6.870377 6.660319 5.090892 5.646829 33 O 4.862544 5.509672 5.658497 5.068950 5.747984 34 H 4.673406 5.244028 5.522610 4.856810 5.378836 35 C 6.616423 7.429642 7.186122 6.170018 6.991334 36 H 7.132439 8.032503 7.571234 6.242103 7.069831 37 H 7.436227 8.173884 8.089522 7.107735 7.866532 38 H 6.353159 7.131157 6.916831 6.312954 7.224853 11 12 13 14 15 11 H 0.000000 12 H 1.772160 0.000000 13 C 3.467713 2.775822 0.000000 14 H 3.680099 3.116649 1.091297 0.000000 15 H 3.785948 2.579407 1.090168 1.761494 0.000000 16 H 4.345308 3.791738 1.092492 1.750896 1.785181 17 C 3.236445 3.702905 3.914506 4.766269 4.273495 18 C 3.602929 4.537613 4.285288 4.934814 4.962041 19 H 4.466926 5.192407 4.353669 5.036969 5.086383 20 H 4.196304 5.311064 5.355232 5.983061 5.998010 21 C 2.881179 3.545017 4.767108 5.507503 4.966117 22 H 3.814416 4.617447 5.781671 6.527968 6.017664 23 H 2.103878 3.201938 4.720445 5.274629 5.001366 24 H 3.162060 3.319740 4.872424 5.666995 4.827193 25 C 4.705249 4.882684 4.835857 5.819355 5.044932 26 H 5.268628 5.694810 5.808756 6.744058 6.081862 27 H 4.976500 4.845688 5.085364 6.119989 5.059812 28 H 5.286781 5.362038 4.724116 5.722764 4.997080 29 O 3.450569 2.653378 2.803516 3.817792 2.549046 30 H 4.492582 3.588209 2.998083 4.073273 2.646272 31 C 5.751753 4.882821 3.590292 4.620930 3.316193 32 H 5.910637 4.809923 3.304303 4.220399 2.832322 33 O 5.647182 5.147902 3.470107 4.457497 3.608146 34 H 5.528651 5.050507 2.923227 3.792788 3.226929 35 C 6.709325 5.836319 4.997717 6.049231 4.624911 36 H 6.790099 5.726351 5.291680 6.320126 4.719421 37 H 7.699484 6.803628 5.673348 6.675598 5.317227 38 H 6.691139 6.061504 5.419588 6.502697 5.190736 16 17 18 19 20 16 H 0.000000 17 C 4.102327 0.000000 18 C 4.320712 1.539697 0.000000 19 H 4.110710 2.154777 1.095211 0.000000 20 H 5.413051 2.137208 1.093138 1.757528 0.000000 21 C 5.229216 1.546122 2.556609 3.476919 2.679587 22 H 6.157862 2.157421 2.844014 3.728521 2.534188 23 H 5.329060 2.210048 2.780022 3.829102 2.917042 24 H 5.409296 2.182910 3.500349 4.309968 3.717476 25 C 4.782929 1.534026 2.510153 2.606897 2.796641 26 H 5.756445 2.140996 2.705786 2.846813 2.547710 27 H 5.117362 2.187391 3.476319 3.653488 3.766059 28 H 4.427088 2.179684 2.760807 2.406305 3.203608 29 O 3.158444 2.375841 3.662564 3.950858 4.482893 30 H 3.016299 3.048735 4.217533 4.226656 5.071102 31 C 3.171654 3.992710 4.909660 4.598550 5.770320 32 H 2.911708 4.712974 5.596907 5.326486 6.540270 33 O 2.800535 3.589493 4.128141 3.591525 5.003925 34 H 2.054516 3.913486 4.223123 3.651816 5.197233 35 C 4.650534 4.579894 5.656113 5.364418 6.334961 36 H 5.132555 4.976875 6.231739 6.099763 6.892677 37 H 5.170608 5.533794 6.476051 6.043480 7.157365 38 H 5.088728 4.150769 5.202657 4.910208 5.732986 21 22 23 24 25 21 C 0.000000 22 H 1.092094 0.000000 23 H 1.088886 1.762370 0.000000 24 H 1.091581 1.769370 1.772631 0.000000 25 C 2.500122 2.652741 3.471276 2.787211 0.000000 26 H 2.730990 2.428051 3.696032 3.171346 1.091664 27 H 2.713813 2.917612 3.762537 2.556503 1.090745 28 H 3.465823 3.681380 4.341038 3.774297 1.089668 29 O 2.973155 3.906659 3.473187 2.658756 2.814141 30 H 3.913003 4.735057 4.520062 3.609958 3.032975 31 C 5.105011 5.811678 5.774700 4.901546 3.619207 32 H 5.746912 6.565623 6.284493 5.484221 4.578497 33 O 4.969125 5.598434 5.602591 5.053682 3.255249 34 H 5.321325 6.034594 5.795306 5.488772 3.903176 35 C 5.516589 6.040607 6.363329 5.162091 3.754121 36 H 5.656340 6.215760 6.482334 5.100928 4.249170 37 H 6.560655 7.050932 7.407669 6.248668 4.638953 38 H 5.069221 5.422334 6.017181 4.792851 3.040560 26 27 28 29 30 26 H 0.000000 27 H 1.761628 0.000000 28 H 1.767332 1.783248 0.000000 29 O 3.842597 2.595476 3.093831 0.000000 30 H 4.116777 2.742859 2.963230 1.125229 0.000000 31 C 4.648199 3.416731 3.118942 2.529460 1.430108 32 H 5.640201 4.359631 4.135065 2.895765 1.879728 33 O 4.203456 3.460167 2.483425 2.909244 2.111561 34 H 4.845282 4.228146 3.170836 3.221117 2.556010 35 C 4.630688 3.242056 3.320038 3.290522 2.284924 36 H 5.121891 3.511752 4.058779 3.356032 2.474355 37 H 5.445903 4.212284 4.036770 4.311057 3.244123 38 H 3.770421 2.521991 2.625339 3.414185 2.628327 31 32 33 34 35 31 C 0.000000 32 H 1.090704 0.000000 33 O 1.330832 2.061624 0.000000 34 H 1.921604 2.194058 0.969286 0.000000 35 C 1.487736 2.234225 2.397048 3.226270 0.000000 36 H 2.132706 2.549966 3.293038 4.039804 1.089954 37 H 2.101910 2.605166 2.818144 3.553051 1.098629 38 H 2.146847 3.119882 2.593466 3.547037 1.089747 36 37 38 36 H 0.000000 37 H 1.768707 0.000000 38 H 1.789103 1.772326 0.000000 Symmetry turned off by external request. Stoichiometry C11H24NO2(1+) Framework group C1[X(C11H24NO2)] Deg. of freedom 108 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8860107 0.5452994 0.4519205 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 452 basis functions, 696 primitive gaussians, 466 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.5545802650 Hartrees. NAtoms= 38 NActive= 38 NUniq= 38 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 38. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 452 RedAO= T NBF= 452 NBsUse= 452 1.00D-06 NBFU= 452 Initial guess read from the checkpoint file: FM137.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.01347 SCF Done: E(RB3LYP) = -638.735187757 A.U. after 1 cycles Convg = 0.4461D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 452 NBasis= 452 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 452 NOA= 56 NOB= 56 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.10248966D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=5. 114 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 4.09D+02 1.78D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.64D+02 2.48D+00. 114 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.15D+00 1.80D-01. 114 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 2.97D-03 5.30D-03. 114 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.98D-06 2.50D-04. 87 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 7.71D-09 7.31D-06. 10 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 9.55D-12 2.14D-07. 4 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 9.26D-13 1.11D-07. 3 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 9.04D-15 1.16D-08. Inverted reduced A of dimension 674 with in-core refinement. Isotropic polarizability for W= 0.000000 227.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23406 -19.23274 -14.44307 -10.30750 -10.24952 Alpha occ. eigenvalues -- -10.24705 -10.20145 -10.18250 -10.18188 -10.18120 Alpha occ. eigenvalues -- -10.17750 -10.17561 -10.17459 -10.17301 -1.17334 Alpha occ. eigenvalues -- -1.14041 -0.90662 -0.84159 -0.81257 -0.79282 Alpha occ. eigenvalues -- -0.75439 -0.71434 -0.70377 -0.69769 -0.67654 Alpha occ. eigenvalues -- -0.64112 -0.62530 -0.61258 -0.59027 -0.54305 Alpha occ. eigenvalues -- -0.51337 -0.50846 -0.49148 -0.48560 -0.47587 Alpha occ. eigenvalues -- -0.46325 -0.44817 -0.44368 -0.43945 -0.43417 Alpha occ. eigenvalues -- -0.42665 -0.41649 -0.41207 -0.40916 -0.40632 Alpha occ. eigenvalues -- -0.40018 -0.39500 -0.38739 -0.38030 -0.36767 Alpha occ. eigenvalues -- -0.35593 -0.35320 -0.34251 -0.33327 -0.32767 Alpha occ. eigenvalues -- -0.27057 Alpha virt. eigenvalues -- -0.15378 -0.01254 0.00540 0.00876 0.01321 Alpha virt. eigenvalues -- 0.02372 0.02803 0.02939 0.03346 0.04095 Alpha virt. eigenvalues -- 0.05041 0.05259 0.05576 0.06202 0.06358 Alpha virt. eigenvalues -- 0.06548 0.07173 0.07732 0.08121 0.08298 Alpha virt. eigenvalues -- 0.09250 0.09335 0.09528 0.09911 0.10368 Alpha virt. eigenvalues -- 0.10829 0.11094 0.11409 0.11505 0.11988 Alpha virt. eigenvalues -- 0.12701 0.13320 0.14132 0.14433 0.14629 Alpha virt. eigenvalues -- 0.15331 0.15598 0.15887 0.16103 0.16160 Alpha virt. eigenvalues -- 0.16536 0.17090 0.17182 0.17587 0.18401 Alpha virt. eigenvalues -- 0.18559 0.18798 0.18856 0.19588 0.19724 Alpha virt. eigenvalues -- 0.19872 0.20020 0.20635 0.20826 0.21485 Alpha virt. eigenvalues -- 0.21754 0.22282 0.22460 0.22818 0.23489 Alpha virt. eigenvalues -- 0.24011 0.24558 0.24798 0.25146 0.25520 Alpha virt. eigenvalues -- 0.26058 0.26621 0.26812 0.27316 0.27475 Alpha virt. eigenvalues -- 0.27551 0.27936 0.28312 0.28559 0.28958 Alpha virt. eigenvalues -- 0.29535 0.29957 0.31003 0.31491 0.31747 Alpha virt. eigenvalues -- 0.32718 0.33720 0.33916 0.34246 0.34488 Alpha virt. eigenvalues -- 0.35404 0.35590 0.36600 0.37084 0.38237 Alpha virt. eigenvalues -- 0.38946 0.40982 0.42434 0.42634 0.44396 Alpha virt. eigenvalues -- 0.44546 0.45469 0.47076 0.48467 0.49468 Alpha virt. eigenvalues -- 0.50081 0.50926 0.51786 0.52130 0.52655 Alpha virt. eigenvalues -- 0.53472 0.53897 0.54737 0.55403 0.56035 Alpha virt. eigenvalues -- 0.57157 0.57641 0.58308 0.58876 0.59619 Alpha virt. eigenvalues -- 0.60095 0.60615 0.61363 0.61892 0.62654 Alpha virt. eigenvalues -- 0.63287 0.63986 0.64978 0.65071 0.65320 Alpha virt. eigenvalues -- 0.66387 0.66723 0.67754 0.68035 0.68437 Alpha virt. eigenvalues -- 0.69404 0.69898 0.70172 0.71015 0.71563 Alpha virt. eigenvalues -- 0.72862 0.72991 0.73991 0.74680 0.75380 Alpha virt. eigenvalues -- 0.75445 0.76013 0.76282 0.77945 0.78740 Alpha virt. eigenvalues -- 0.78906 0.79961 0.80586 0.80998 0.81973 Alpha virt. eigenvalues -- 0.87030 0.87529 0.89632 0.90758 0.92577 Alpha virt. eigenvalues -- 0.93413 0.95754 0.96984 0.98079 0.99092 Alpha virt. eigenvalues -- 0.99957 1.01975 1.03214 1.05446 1.05578 Alpha virt. eigenvalues -- 1.10045 1.11904 1.14284 1.14712 1.15707 Alpha virt. eigenvalues -- 1.17151 1.18010 1.20232 1.22177 1.22923 Alpha virt. eigenvalues -- 1.24605 1.26531 1.27138 1.31234 1.31921 Alpha virt. eigenvalues -- 1.34056 1.35284 1.37332 1.39232 1.40533 Alpha virt. eigenvalues -- 1.42952 1.43049 1.43426 1.44438 1.45617 Alpha virt. eigenvalues -- 1.46502 1.46658 1.47757 1.47992 1.48894 Alpha virt. eigenvalues -- 1.49478 1.50735 1.51024 1.52624 1.52954 Alpha virt. eigenvalues -- 1.54110 1.54623 1.55955 1.56192 1.57347 Alpha virt. eigenvalues -- 1.57663 1.58568 1.58923 1.59760 1.61101 Alpha virt. eigenvalues -- 1.61872 1.62050 1.62504 1.63213 1.63992 Alpha virt. eigenvalues -- 1.64926 1.65700 1.66568 1.68073 1.68893 Alpha virt. eigenvalues -- 1.69820 1.70010 1.70749 1.72166 1.72788 Alpha virt. eigenvalues -- 1.73184 1.74096 1.74574 1.75214 1.76618 Alpha virt. eigenvalues -- 1.77816 1.78742 1.80134 1.80285 1.81504 Alpha virt. eigenvalues -- 1.81582 1.82923 1.83861 1.86321 1.87264 Alpha virt. eigenvalues -- 1.88080 1.88458 1.90631 1.90672 1.92909 Alpha virt. eigenvalues -- 1.94887 1.96163 1.97276 2.00125 2.02396 Alpha virt. eigenvalues -- 2.02754 2.03655 2.05322 2.06273 2.08696 Alpha virt. eigenvalues -- 2.08872 2.10631 2.11543 2.12546 2.13659 Alpha virt. eigenvalues -- 2.16319 2.16871 2.18829 2.20275 2.20528 Alpha virt. eigenvalues -- 2.21225 2.22371 2.23852 2.24447 2.26940 Alpha virt. eigenvalues -- 2.29665 2.31495 2.31753 2.34881 2.37407 Alpha virt. eigenvalues -- 2.38682 2.39909 2.40284 2.43738 2.44258 Alpha virt. eigenvalues -- 2.46501 2.47205 2.47819 2.49332 2.50146 Alpha virt. eigenvalues -- 2.50590 2.51339 2.51953 2.52487 2.53033 Alpha virt. eigenvalues -- 2.54002 2.54485 2.55026 2.55519 2.56132 Alpha virt. eigenvalues -- 2.57345 2.58651 2.58855 2.60396 2.60529 Alpha virt. eigenvalues -- 2.62803 2.64840 2.65779 2.66215 2.66382 Alpha virt. eigenvalues -- 2.68870 2.69722 2.69961 2.70861 2.72921 Alpha virt. eigenvalues -- 2.73454 2.75154 2.75544 2.76396 2.77608 Alpha virt. eigenvalues -- 2.78792 2.82214 2.84710 2.86087 2.88874 Alpha virt. eigenvalues -- 2.90446 2.91611 2.93071 2.93883 2.96087 Alpha virt. eigenvalues -- 2.96659 2.97619 3.00250 3.01111 3.04208 Alpha virt. eigenvalues -- 3.04688 3.08625 3.09405 3.11749 3.15037 Alpha virt. eigenvalues -- 3.17659 3.20112 3.23711 3.25286 3.29495 Alpha virt. eigenvalues -- 3.30685 3.34797 3.36583 3.37327 3.40075 Alpha virt. eigenvalues -- 3.45365 3.49918 3.61215 3.72245 3.73889 Alpha virt. eigenvalues -- 3.76115 3.76767 3.77573 3.77967 3.78746 Alpha virt. eigenvalues -- 3.79827 3.80340 3.81229 3.82961 3.83287 Alpha virt. eigenvalues -- 3.84445 3.86605 3.87145 3.88861 3.93069 Alpha virt. eigenvalues -- 4.01585 4.07842 4.15693 4.18292 4.20087 Alpha virt. eigenvalues -- 4.25649 4.30417 4.34186 4.34689 4.59490 Alpha virt. eigenvalues -- 4.78859 5.09583 5.12880 5.32810 5.40438 Alpha virt. eigenvalues -- 5.69633 5.92120 23.72884 23.75948 23.78972 Alpha virt. eigenvalues -- 23.90104 23.93747 23.94828 23.95564 23.98019 Alpha virt. eigenvalues -- 23.98698 24.00490 24.02969 35.44541 49.85688 Alpha virt. eigenvalues -- 49.90768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.129160 -0.708584 0.018897 -0.020819 0.023451 -0.032043 2 C -0.708584 10.480325 -2.236175 0.034544 -0.058970 0.404154 3 C 0.018897 -2.236175 8.037904 0.389293 0.429690 -0.438618 4 H -0.020819 0.034544 0.389293 0.504871 -0.026682 -0.059626 5 H 0.023451 -0.058970 0.429690 -0.026682 0.500856 -0.030385 6 C -0.032043 0.404154 -0.438618 -0.059626 -0.030385 6.130912 7 H -0.003329 0.017765 -0.059750 -0.006601 -0.004499 0.450797 8 H -0.011118 0.016359 -0.034091 0.005491 -0.006045 0.451650 9 C 0.083157 -0.354799 -0.236800 -0.008744 0.003135 0.129696 10 H 0.034596 -0.094223 -0.022800 0.000258 0.001704 0.018686 11 H -0.015329 0.008733 0.001557 -0.000277 -0.000779 0.002897 12 H -0.044651 0.051998 0.018967 -0.000302 -0.000111 -0.003848 13 C -0.051926 -0.595866 0.213672 0.019836 -0.027441 -0.214472 14 H 0.018691 -0.096903 0.006039 -0.000774 0.001297 -0.005677 15 H -0.073970 0.049425 0.010669 0.000256 -0.000441 0.002715 16 H 0.041232 -0.081727 -0.006508 0.004628 -0.000114 -0.009868 17 C -0.775836 -2.221304 1.271475 -0.058899 -0.004841 0.119674 18 C -0.055434 1.223341 -1.165103 0.044360 0.021949 -0.258613 19 H -0.020014 -0.047520 0.037900 0.002600 -0.000190 -0.064670 20 H 0.022102 -0.003920 0.018454 -0.000153 -0.000297 -0.032556 21 C 0.185757 -0.107963 -0.032884 -0.010621 0.002346 0.067557 22 H 0.036960 0.005689 -0.008099 0.000012 -0.000006 0.018025 23 H -0.016144 0.016354 -0.009241 -0.000121 0.000073 0.007248 24 H -0.050278 -0.023391 0.000333 0.000022 0.000004 -0.003233 25 C -0.061965 0.108988 0.082011 0.010245 -0.000929 -0.219724 26 H 0.022379 0.001789 0.000845 -0.000005 0.000000 -0.004088 27 H -0.059201 -0.009719 -0.005891 0.000025 -0.000001 0.001072 28 H 0.001543 0.001142 0.006385 0.000142 -0.000002 -0.006332 29 O -0.611134 0.065627 0.007067 0.001003 -0.000949 0.020690 30 H 0.048402 -0.004125 -0.002835 0.000137 -0.000006 -0.002723 31 C -0.179399 0.000410 -0.036425 0.001653 0.000103 0.012283 32 H 0.015768 0.001719 -0.002578 -0.000028 -0.000002 -0.000038 33 O -0.040068 0.025328 -0.009414 -0.001323 -0.000125 0.007568 34 H 0.017241 -0.011605 0.012722 0.000146 0.000077 -0.002818 35 C 0.046970 0.014936 0.011190 0.000203 -0.000012 -0.002561 36 H -0.004727 0.002873 0.000033 0.000000 0.000000 -0.000072 37 H 0.003261 -0.002280 0.000041 0.000000 0.000000 -0.000074 38 H -0.006306 0.001050 0.000040 -0.000001 0.000000 0.000705 7 8 9 10 11 12 1 N -0.003329 -0.011118 0.083157 0.034596 -0.015329 -0.044651 2 C 0.017765 0.016359 -0.354799 -0.094223 0.008733 0.051998 3 C -0.059750 -0.034091 -0.236800 -0.022800 0.001557 0.018967 4 H -0.006601 0.005491 -0.008744 0.000258 -0.000277 -0.000302 5 H -0.004499 -0.006045 0.003135 0.001704 -0.000779 -0.000111 6 C 0.450797 0.451650 0.129696 0.018686 0.002897 -0.003848 7 H 0.510481 -0.029195 0.003695 -0.000043 -0.000133 0.000021 8 H -0.029195 0.509060 -0.030942 0.000368 -0.001423 -0.000183 9 C 0.003695 -0.030942 6.103018 0.479537 0.364416 0.349405 10 H -0.000043 0.000368 0.479537 0.495822 -0.024494 -0.021612 11 H -0.000133 -0.001423 0.364416 -0.024494 0.522175 -0.025999 12 H 0.000021 -0.000183 0.349405 -0.021612 -0.025999 0.494646 13 C -0.001778 0.005932 -0.275304 -0.040019 0.008490 0.007644 14 H -0.000013 0.000003 -0.010885 0.001451 0.000191 -0.000321 15 H 0.000009 0.000011 -0.017933 -0.000064 -0.000004 0.002996 16 H -0.000011 0.000073 0.007097 0.000287 -0.000501 -0.000168 17 C 0.015735 0.023403 0.098217 0.002388 0.017336 -0.023747 18 C -0.059580 -0.035264 -0.132013 -0.007688 -0.007832 0.000694 19 H -0.006513 0.005505 -0.008679 0.000011 -0.000118 0.000022 20 H -0.004601 -0.006051 0.001190 -0.000006 0.000076 0.000002 21 C 0.004318 -0.033641 0.004622 0.006412 -0.003445 0.003370 22 H -0.000042 0.000354 0.005621 -0.000022 0.000160 -0.000038 23 H -0.000139 -0.001349 -0.000638 0.000135 0.001477 -0.000269 24 H 0.000019 -0.000156 0.006751 -0.000050 -0.000440 0.000237 25 C -0.002454 0.008278 -0.066341 -0.000185 -0.005798 0.002796 26 H -0.000013 -0.000006 0.000289 -0.000001 0.000005 0.000002 27 H 0.000012 0.000011 0.002079 0.000000 -0.000018 -0.000002 28 H -0.000009 0.000058 -0.002210 -0.000001 0.000004 0.000010 29 O 0.000103 0.001008 0.020918 -0.005220 0.004604 0.010129 30 H -0.000003 0.000006 -0.009450 0.000122 -0.000105 0.000432 31 C -0.000044 0.000080 0.016682 -0.000028 -0.000109 0.000660 32 H 0.000000 0.000000 -0.000021 -0.000008 0.000000 -0.000022 33 O 0.000008 -0.000031 0.018662 -0.000037 0.000033 0.000068 34 H -0.000009 0.000015 -0.000418 -0.000003 -0.000010 -0.000020 35 C 0.000007 0.000047 -0.009386 0.000012 -0.000084 0.000168 36 H 0.000000 0.000000 -0.000089 0.000000 0.000000 0.000002 37 H 0.000000 0.000000 -0.000024 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000438 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 N -0.051926 0.018691 -0.073970 0.041232 -0.775836 -0.055434 2 C -0.595866 -0.096903 0.049425 -0.081727 -2.221304 1.223341 3 C 0.213672 0.006039 0.010669 -0.006508 1.271475 -1.165103 4 H 0.019836 -0.000774 0.000256 0.004628 -0.058899 0.044360 5 H -0.027441 0.001297 -0.000441 -0.000114 -0.004841 0.021949 6 C -0.214472 -0.005677 0.002715 -0.009868 0.119674 -0.258613 7 H -0.001778 -0.000013 0.000009 -0.000011 0.015735 -0.059580 8 H 0.005932 0.000003 0.000011 0.000073 0.023403 -0.035264 9 C -0.275304 -0.010885 -0.017933 0.007097 0.098217 -0.132013 10 H -0.040019 0.001451 -0.000064 0.000287 0.002388 -0.007688 11 H 0.008490 0.000191 -0.000004 -0.000501 0.017336 -0.007832 12 H 0.007644 -0.000321 0.002996 -0.000168 -0.023747 0.000694 13 C 6.076192 0.466798 0.388246 0.403496 0.154944 0.021630 14 H 0.466798 0.475632 -0.022417 -0.024480 0.000935 0.000977 15 H 0.388246 -0.022417 0.486972 -0.029386 -0.012931 -0.003508 16 H 0.403496 -0.024480 -0.029386 0.553387 0.010153 0.004449 17 C 0.154944 0.000935 -0.012931 0.010153 10.290278 -2.167337 18 C 0.021630 0.000977 -0.003508 0.004449 -2.167337 7.905602 19 H 0.007794 0.000001 0.000023 0.000179 0.006213 0.410927 20 H -0.000211 0.000000 -0.000002 0.000002 -0.052842 0.426028 21 C -0.042779 -0.000146 0.001568 -0.002766 0.005375 -0.227754 22 H -0.000264 -0.000001 0.000001 -0.000002 -0.103775 -0.022316 23 H -0.004871 0.000002 -0.000024 0.000007 0.019121 0.002237 24 H 0.001612 0.000002 -0.000013 0.000018 0.051567 0.019903 25 C 0.067889 -0.000270 0.002149 0.001115 -0.513343 0.128468 26 H -0.000204 0.000000 0.000001 0.000001 -0.108038 0.013051 27 H 0.003528 0.000001 0.000000 0.000025 0.050764 0.015641 28 H -0.000682 0.000003 0.000036 -0.000020 -0.020737 -0.030315 29 O -0.028167 0.001665 0.021123 -0.012361 0.075900 0.104770 30 H 0.031198 -0.000297 0.002089 -0.001111 -0.083374 0.006419 31 C 0.009358 0.001071 0.001330 0.003575 -0.103507 0.024431 32 H 0.000468 -0.000043 -0.000129 -0.000989 0.007481 0.000611 33 O -0.045862 0.000410 0.000460 -0.006246 0.128497 -0.028916 34 H -0.006701 -0.000053 -0.001318 0.012787 0.016791 -0.001873 35 C -0.008424 0.000145 0.000303 -0.001044 0.021257 0.001437 36 H -0.001399 0.000000 0.000027 -0.000004 0.001462 -0.000199 37 H 0.001623 0.000000 -0.000006 -0.000010 -0.003708 0.000059 38 H -0.001840 0.000001 0.000006 -0.000007 0.017683 -0.000527 19 20 21 22 23 24 1 N -0.020014 0.022102 0.185757 0.036960 -0.016144 -0.050278 2 C -0.047520 -0.003920 -0.107963 0.005689 0.016354 -0.023391 3 C 0.037900 0.018454 -0.032884 -0.008099 -0.009241 0.000333 4 H 0.002600 -0.000153 -0.010621 0.000012 -0.000121 0.000022 5 H -0.000190 -0.000297 0.002346 -0.000006 0.000073 0.000004 6 C -0.064670 -0.032556 0.067557 0.018025 0.007248 -0.003233 7 H -0.006513 -0.004601 0.004318 -0.000042 -0.000139 0.000019 8 H 0.005505 -0.006051 -0.033641 0.000354 -0.001349 -0.000156 9 C -0.008679 0.001190 0.004622 0.005621 -0.000638 0.006751 10 H 0.000011 -0.000006 0.006412 -0.000022 0.000135 -0.000050 11 H -0.000118 0.000076 -0.003445 0.000160 0.001477 -0.000440 12 H 0.000022 0.000002 0.003370 -0.000038 -0.000269 0.000237 13 C 0.007794 -0.000211 -0.042779 -0.000264 -0.004871 0.001612 14 H 0.000001 0.000000 -0.000146 -0.000001 0.000002 0.000002 15 H 0.000023 -0.000002 0.001568 0.000001 -0.000024 -0.000013 16 H 0.000179 0.000002 -0.002766 -0.000002 0.000007 0.000018 17 C 0.006213 -0.052842 0.005375 -0.103775 0.019121 0.051567 18 C 0.410927 0.426028 -0.227754 -0.022316 0.002237 0.019903 19 H 0.504448 -0.027505 -0.008495 0.000222 -0.000256 -0.000300 20 H -0.027505 0.500851 0.014064 0.001659 -0.000743 -0.000093 21 C -0.008495 0.014064 5.944586 0.482227 0.351962 0.353295 22 H 0.000222 0.001659 0.482227 0.496851 -0.024564 -0.022215 23 H -0.000256 -0.000743 0.351962 -0.024564 0.524826 -0.026622 24 H -0.000300 -0.000093 0.353295 -0.022215 -0.026622 0.495317 25 C 0.032061 -0.032604 -0.339085 -0.035982 0.004409 0.002819 26 H -0.000898 0.001376 -0.020232 0.001217 0.000218 -0.000211 27 H 0.000189 -0.000484 -0.014016 -0.000256 0.000081 0.003011 28 H 0.004008 -0.000209 0.015051 0.000314 -0.000428 -0.000133 29 O 0.002726 -0.000850 -0.054770 -0.005280 0.004108 0.014111 30 H -0.000063 -0.000023 -0.005425 0.000151 -0.000165 -0.000051 31 C 0.000567 -0.000192 -0.012858 -0.000233 0.000079 0.001014 32 H -0.000006 0.000000 -0.000181 -0.000001 0.000001 -0.000003 33 O -0.000059 0.000014 0.004820 -0.000069 0.000050 0.000187 34 H 0.000038 -0.000003 0.000748 -0.000001 -0.000005 -0.000004 35 C 0.000164 0.000055 0.012458 0.000135 -0.000064 -0.000475 36 H -0.000001 0.000000 0.001164 -0.000001 0.000000 -0.000006 37 H -0.000002 0.000000 -0.000260 0.000000 0.000000 0.000000 38 H -0.000001 0.000000 -0.000655 -0.000009 0.000000 -0.000001 25 26 27 28 29 30 1 N -0.061965 0.022379 -0.059201 0.001543 -0.611134 0.048402 2 C 0.108988 0.001789 -0.009719 0.001142 0.065627 -0.004125 3 C 0.082011 0.000845 -0.005891 0.006385 0.007067 -0.002835 4 H 0.010245 -0.000005 0.000025 0.000142 0.001003 0.000137 5 H -0.000929 0.000000 -0.000001 -0.000002 -0.000949 -0.000006 6 C -0.219724 -0.004088 0.001072 -0.006332 0.020690 -0.002723 7 H -0.002454 -0.000013 0.000012 -0.000009 0.000103 -0.000003 8 H 0.008278 -0.000006 0.000011 0.000058 0.001008 0.000006 9 C -0.066341 0.000289 0.002079 -0.002210 0.020918 -0.009450 10 H -0.000185 -0.000001 0.000000 -0.000001 -0.005220 0.000122 11 H -0.005798 0.000005 -0.000018 0.000004 0.004604 -0.000105 12 H 0.002796 0.000002 -0.000002 0.000010 0.010129 0.000432 13 C 0.067889 -0.000204 0.003528 -0.000682 -0.028167 0.031198 14 H -0.000270 0.000000 0.000001 0.000003 0.001665 -0.000297 15 H 0.002149 0.000001 0.000000 0.000036 0.021123 0.002089 16 H 0.001115 0.000001 0.000025 -0.000020 -0.012361 -0.001111 17 C -0.513343 -0.108038 0.050764 -0.020737 0.075900 -0.083374 18 C 0.128468 0.013051 0.015641 -0.030315 0.104770 0.006419 19 H 0.032061 -0.000898 0.000189 0.004008 0.002726 -0.000063 20 H -0.032604 0.001376 -0.000484 -0.000209 -0.000850 -0.000023 21 C -0.339085 -0.020232 -0.014016 0.015051 -0.054770 -0.005425 22 H -0.035982 0.001217 -0.000256 0.000314 -0.005280 0.000151 23 H 0.004409 0.000218 0.000081 -0.000428 0.004108 -0.000165 24 H 0.002819 -0.000211 0.003011 -0.000133 0.014111 -0.000051 25 C 6.166557 0.469674 0.369297 0.407750 -0.072915 0.056576 26 H 0.469674 0.490710 -0.024390 -0.025343 0.001419 -0.000319 27 H 0.369297 -0.024390 0.506818 -0.026756 0.016237 -0.001321 28 H 0.407750 -0.025343 -0.026756 0.490203 -0.001308 0.000253 29 O -0.072915 0.001419 0.016237 -0.001308 8.134820 0.064522 30 H 0.056576 -0.000319 -0.001321 0.000253 0.064522 0.513672 31 C 0.042703 0.001242 -0.004317 0.011702 0.103390 0.237683 32 H -0.001626 0.000007 -0.000008 -0.000113 -0.011438 -0.020003 33 O -0.033171 0.000855 -0.000963 -0.005010 0.060821 -0.045416 34 H -0.007781 -0.000051 0.000082 0.000691 -0.012680 -0.004584 35 C -0.053461 0.000132 0.003441 -0.006237 -0.017359 -0.098634 36 H -0.003644 -0.000012 -0.000091 -0.000056 0.002625 -0.003283 37 H 0.004839 -0.000012 0.000044 -0.000060 -0.001829 0.006461 38 H -0.013672 0.000232 0.000873 0.000523 0.001580 -0.006395 31 32 33 34 35 36 1 N -0.179399 0.015768 -0.040068 0.017241 0.046970 -0.004727 2 C 0.000410 0.001719 0.025328 -0.011605 0.014936 0.002873 3 C -0.036425 -0.002578 -0.009414 0.012722 0.011190 0.000033 4 H 0.001653 -0.000028 -0.001323 0.000146 0.000203 0.000000 5 H 0.000103 -0.000002 -0.000125 0.000077 -0.000012 0.000000 6 C 0.012283 -0.000038 0.007568 -0.002818 -0.002561 -0.000072 7 H -0.000044 0.000000 0.000008 -0.000009 0.000007 0.000000 8 H 0.000080 0.000000 -0.000031 0.000015 0.000047 0.000000 9 C 0.016682 -0.000021 0.018662 -0.000418 -0.009386 -0.000089 10 H -0.000028 -0.000008 -0.000037 -0.000003 0.000012 0.000000 11 H -0.000109 0.000000 0.000033 -0.000010 -0.000084 0.000000 12 H 0.000660 -0.000022 0.000068 -0.000020 0.000168 0.000002 13 C 0.009358 0.000468 -0.045862 -0.006701 -0.008424 -0.001399 14 H 0.001071 -0.000043 0.000410 -0.000053 0.000145 0.000000 15 H 0.001330 -0.000129 0.000460 -0.001318 0.000303 0.000027 16 H 0.003575 -0.000989 -0.006246 0.012787 -0.001044 -0.000004 17 C -0.103507 0.007481 0.128497 0.016791 0.021257 0.001462 18 C 0.024431 0.000611 -0.028916 -0.001873 0.001437 -0.000199 19 H 0.000567 -0.000006 -0.000059 0.000038 0.000164 -0.000001 20 H -0.000192 0.000000 0.000014 -0.000003 0.000055 0.000000 21 C -0.012858 -0.000181 0.004820 0.000748 0.012458 0.001164 22 H -0.000233 -0.000001 -0.000069 -0.000001 0.000135 -0.000001 23 H 0.000079 0.000001 0.000050 -0.000005 -0.000064 0.000000 24 H 0.001014 -0.000003 0.000187 -0.000004 -0.000475 -0.000006 25 C 0.042703 -0.001626 -0.033171 -0.007781 -0.053461 -0.003644 26 H 0.001242 0.000007 0.000855 -0.000051 0.000132 -0.000012 27 H -0.004317 -0.000008 -0.000963 0.000082 0.003441 -0.000091 28 H 0.011702 -0.000113 -0.005010 0.000691 -0.006237 -0.000056 29 O 0.103390 -0.011438 0.060821 -0.012680 -0.017359 0.002625 30 H 0.237683 -0.020003 -0.045416 -0.004584 -0.098634 -0.003283 31 C 5.487206 0.393419 0.279355 -0.020991 -0.054605 -0.058089 32 H 0.393419 0.455441 -0.050825 -0.001675 -0.032826 -0.002617 33 O 0.279355 -0.050825 7.612547 0.301201 -0.100513 0.012194 34 H -0.020991 -0.001675 0.301201 0.377615 0.021470 -0.000218 35 C -0.054605 -0.032826 -0.100513 0.021470 5.569171 0.427597 36 H -0.058089 -0.002617 0.012194 -0.000218 0.427597 0.471219 37 H -0.056424 -0.003328 -0.007061 0.000178 0.412702 -0.019552 38 H 0.026148 0.005040 -0.005035 0.000716 0.347482 -0.020381 37 38 1 N 0.003261 -0.006306 2 C -0.002280 0.001050 3 C 0.000041 0.000040 4 H 0.000000 -0.000001 5 H 0.000000 0.000000 6 C -0.000074 0.000705 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C -0.000024 0.000438 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 -0.000001 13 C 0.001623 -0.001840 14 H 0.000000 0.000001 15 H -0.000006 0.000006 16 H -0.000010 -0.000007 17 C -0.003708 0.017683 18 C 0.000059 -0.000527 19 H -0.000002 -0.000001 20 H 0.000000 0.000000 21 C -0.000260 -0.000655 22 H 0.000000 -0.000009 23 H 0.000000 0.000000 24 H 0.000000 -0.000001 25 C 0.004839 -0.013672 26 H -0.000012 0.000232 27 H 0.000044 0.000873 28 H -0.000060 0.000523 29 O -0.001829 0.001580 30 H 0.006461 -0.006395 31 C -0.056424 0.026148 32 H -0.003328 0.005040 33 O -0.007061 -0.005035 34 H 0.000178 0.000716 35 C 0.412702 0.347482 36 H -0.019552 -0.020381 37 H 0.482076 -0.020201 38 H -0.020201 0.488838 Mulliken atomic charges: 1 1 N 0.092707 2 C 0.126522 3 C -0.267973 4 H 0.175251 5 H 0.178139 6 C -0.454292 7 H 0.175788 8 H 0.161783 9 C -0.533950 10 H 0.174715 11 H 0.154746 12 H 0.177022 13 C -0.542143 14 H 0.186963 15 H 0.191730 16 H 0.134809 17 C -0.152432 18 C -0.172714 19 H 0.169690 20 H 0.177473 21 C -0.543724 22 H 0.173578 23 H 0.153253 24 H 0.177450 25 C -0.503675 26 H 0.178380 27 H 0.174204 28 H 0.186145 29 O 0.095291 30 H 0.321585 31 C -0.128921 32 H 0.248552 33 O -0.072933 34 H 0.310304 35 C -0.505796 36 H 0.195246 37 H 0.203544 38 H 0.183681 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.092707 2 C 0.126522 3 C 0.085417 6 C -0.116721 9 C -0.027467 13 C -0.028640 17 C -0.152432 18 C 0.174448 21 C -0.039442 25 C 0.035054 29 O 0.416876 31 C 0.119632 33 O 0.237371 35 C 0.076675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.191688 2 C 0.374425 3 C 0.088488 4 H -0.032385 5 H -0.032467 6 C 0.106456 7 H -0.043878 8 H -0.029228 9 C -0.014476 10 H -0.026477 11 H 0.005501 12 H 0.004994 13 C -0.046540 14 H 0.032933 15 H 0.009783 16 H -0.037267 17 C 0.351465 18 C 0.092542 19 H -0.032028 20 H -0.031627 21 C 0.002237 22 H -0.027065 23 H 0.000001 24 H 0.003025 25 C -0.053547 26 H 0.027984 27 H 0.000722 28 H 0.018248 29 O 0.322693 30 H -0.655510 31 C 1.288403 32 H -0.089074 33 O -0.564279 34 H 0.378144 35 C -0.389374 36 H 0.075242 37 H 0.034462 38 H 0.079162 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.191688 2 C 0.374425 3 C 0.023636 4 H 0.000000 5 H 0.000000 6 C 0.033349 7 H 0.000000 8 H 0.000000 9 C -0.030458 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.041091 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.351465 18 C 0.028887 19 H 0.000000 20 H 0.000000 21 C -0.021801 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.006593 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O -0.332818 30 H 0.000000 31 C 1.199330 32 H 0.000000 33 O -0.186136 34 H 0.000000 35 C -0.200508 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3535.9584 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9298 Y= -3.4698 Z= 3.1755 Tot= 5.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.8786 YY= -72.0897 ZZ= -80.7495 XY= 2.3903 XZ= -2.4202 YZ= -6.5438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3606 YY= -0.8504 ZZ= -9.5102 XY= 2.3903 XZ= -2.4202 YZ= -6.5438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -304.5916 YYY= -1.4601 ZZZ= -6.3463 XYY= -97.0488 XXY= -12.1122 XXZ= 0.6266 XZZ= -105.7029 YZZ= -9.2586 YYZ= 1.1867 XYZ= 2.7325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2604.3487 YYYY= -1126.8497 ZZZZ= -664.5640 XXXY= -47.6113 XXXZ= 109.7583 YYYX= -33.5213 YYYZ= 28.4110 ZZZX= 135.9164 ZZZY= 19.0152 XXYY= -616.9887 XXZZ= -562.2329 YYZZ= -299.1703 XXYZ= 15.0304 YYXZ= 35.2200 ZZXY= -6.3751 N-N= 1.080554580265D+03 E-N=-3.630220380096D+03 KE= 6.358002372278D+02 Exact polarizability: 285.327 22.196 196.681 -44.304 -12.954 199.195 Approx polarizability: 344.322 42.069 209.938 -73.349 -21.221 241.591 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -898.3559 -21.4485 -4.2159 -0.0004 -0.0003 0.0005 Low frequencies --- 6.3177 56.5855 61.1660 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 262.4338608 32.4418882 122.8742331 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -898.3556 56.4733 59.1221 Red. masses -- 1.9902 3.5306 3.0219 Frc consts -- 0.9463 0.0066 0.0062 IR Inten -- 7092.0348 0.1514 3.9708 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.02 0.14 0.03 0.03 0.03 -0.01 0.03 -0.02 2 6 -0.01 0.02 -0.02 0.01 0.01 0.01 -0.04 0.00 -0.03 3 6 0.00 0.00 -0.01 0.07 0.01 -0.06 -0.03 -0.05 0.00 4 1 -0.01 0.00 -0.01 0.12 0.06 -0.04 -0.03 -0.09 -0.01 5 1 0.01 0.00 0.00 0.05 -0.01 -0.09 -0.04 -0.05 -0.03 6 6 0.00 0.00 0.00 0.09 0.00 -0.13 -0.02 -0.04 0.06 7 1 0.01 0.00 0.00 0.16 0.00 -0.20 -0.04 -0.07 0.09 8 1 0.00 0.00 0.00 0.01 -0.04 -0.17 0.02 -0.01 0.08 9 6 0.01 -0.01 0.00 -0.07 -0.06 -0.01 -0.02 0.01 -0.02 10 1 0.01 -0.01 -0.03 -0.07 -0.06 -0.01 -0.07 -0.04 -0.03 11 1 0.00 0.00 0.00 -0.10 -0.08 -0.08 0.04 -0.01 0.01 12 1 0.00 0.00 -0.01 -0.11 -0.10 0.05 -0.02 0.07 -0.05 13 6 0.01 0.01 0.00 0.00 0.05 0.10 -0.08 0.01 -0.06 14 1 0.00 -0.01 0.01 -0.02 0.03 0.12 -0.09 0.00 -0.01 15 1 0.00 0.00 0.00 -0.03 0.03 0.15 -0.05 0.02 -0.10 16 1 0.01 0.01 0.00 0.03 0.12 0.11 -0.15 0.02 -0.08 17 6 0.01 -0.03 -0.02 0.04 0.03 0.04 0.02 0.02 -0.01 18 6 0.00 0.00 -0.01 0.12 0.02 -0.05 -0.01 -0.03 0.05 19 1 -0.01 -0.01 -0.01 0.19 0.04 -0.02 -0.05 -0.05 0.03 20 1 0.01 0.00 0.00 0.12 0.01 -0.08 0.01 -0.03 0.09 21 6 0.00 0.01 0.00 -0.06 0.03 0.02 0.10 0.02 0.01 22 1 0.00 0.01 -0.04 -0.03 0.03 0.03 0.14 0.02 0.02 23 1 0.00 0.00 0.00 -0.10 0.00 -0.06 0.10 -0.02 0.05 24 1 0.01 0.00 0.00 -0.13 0.07 0.07 0.11 0.05 -0.03 25 6 0.01 0.00 0.00 0.08 0.02 0.14 0.02 0.05 -0.07 26 1 -0.01 0.00 0.00 0.08 0.02 0.16 0.03 0.05 -0.10 27 1 0.00 0.00 0.00 0.03 0.05 0.20 0.03 0.04 -0.09 28 1 0.01 0.01 0.00 0.14 -0.01 0.15 -0.02 0.09 -0.07 29 8 -0.06 -0.02 -0.07 0.02 0.04 0.04 -0.03 0.04 0.00 30 1 0.59 0.25 -0.61 0.04 0.00 0.04 0.02 -0.02 0.02 31 6 -0.08 0.00 0.18 -0.04 -0.05 -0.03 0.09 -0.03 0.08 32 1 0.21 0.05 -0.25 0.06 -0.05 -0.02 0.26 -0.05 0.19 33 8 -0.02 -0.02 -0.06 -0.18 0.02 0.05 0.03 0.20 0.00 34 1 0.10 0.04 -0.11 -0.15 0.08 0.11 0.14 0.34 0.08 35 6 0.03 0.00 -0.02 -0.07 -0.15 -0.17 -0.03 -0.25 0.02 36 1 0.04 -0.03 -0.01 0.05 -0.19 -0.21 -0.02 -0.45 0.07 37 1 0.02 -0.04 -0.02 -0.13 -0.19 -0.24 0.04 -0.24 0.08 38 1 0.00 0.01 0.04 -0.15 -0.13 -0.17 -0.17 -0.22 -0.15 4 5 6 A A A Frequencies -- 79.3755 110.8461 125.7488 Red. masses -- 4.1587 3.3302 2.6335 Frc consts -- 0.0154 0.0241 0.0245 IR Inten -- 6.5867 2.7463 0.5836 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.02 0.03 -0.01 -0.06 0.03 0.01 0.02 -0.02 2 6 -0.06 -0.01 0.08 0.04 -0.03 -0.02 0.01 0.01 -0.03 3 6 -0.01 0.01 0.01 0.08 -0.01 -0.08 0.08 0.02 -0.11 4 1 0.04 0.05 0.03 0.18 -0.09 -0.06 0.20 -0.09 -0.09 5 1 -0.03 0.00 -0.01 0.11 0.05 -0.20 0.11 0.09 -0.26 6 6 -0.01 0.00 -0.04 -0.02 0.03 -0.02 -0.01 0.07 0.00 7 1 0.04 0.01 -0.09 -0.01 0.03 -0.03 -0.02 0.04 0.02 8 1 -0.06 -0.02 -0.07 -0.08 0.12 -0.03 -0.04 0.19 0.01 9 6 -0.12 -0.11 0.07 -0.04 -0.01 -0.06 -0.11 -0.09 -0.06 10 1 -0.09 -0.08 0.10 -0.04 -0.01 -0.10 -0.13 -0.10 -0.07 11 1 -0.17 -0.12 -0.02 -0.06 0.00 -0.07 -0.13 -0.12 -0.15 12 1 -0.14 -0.19 0.13 -0.07 0.00 -0.02 -0.18 -0.11 0.02 13 6 -0.08 0.03 0.17 0.10 -0.04 0.01 0.02 0.05 0.10 14 1 -0.12 -0.02 0.06 0.14 0.01 0.07 0.01 0.03 0.07 15 1 -0.19 0.07 0.28 0.14 -0.11 0.01 -0.04 0.02 0.19 16 1 0.09 0.05 0.23 0.05 -0.01 -0.01 0.12 0.12 0.13 17 6 -0.02 0.03 0.04 -0.06 -0.05 0.07 0.02 0.01 0.00 18 6 0.01 0.01 0.01 -0.07 -0.06 0.09 -0.07 -0.03 0.10 19 1 0.04 0.00 0.03 -0.06 -0.18 0.09 -0.10 -0.19 0.07 20 1 0.00 0.01 0.02 -0.15 -0.03 0.18 -0.13 0.01 0.25 21 6 -0.05 0.02 0.04 -0.07 -0.01 0.09 0.17 0.03 0.04 22 1 0.02 0.02 0.05 -0.05 -0.01 0.13 0.22 0.03 0.07 23 1 -0.08 -0.03 0.00 -0.08 -0.01 0.06 0.19 0.01 0.13 24 1 -0.09 0.08 0.06 -0.08 0.03 0.09 0.23 0.08 -0.04 25 6 0.00 0.05 0.08 -0.07 -0.08 0.07 -0.03 0.00 -0.13 26 1 0.00 0.05 0.03 -0.10 -0.07 0.02 -0.04 0.01 -0.10 27 1 -0.03 0.03 0.11 -0.07 -0.13 0.09 0.04 0.00 -0.21 28 1 0.03 0.08 0.10 -0.05 -0.04 0.09 -0.13 0.00 -0.16 29 8 0.02 0.05 -0.10 0.02 -0.09 0.01 0.00 0.02 0.01 30 1 -0.05 0.01 -0.18 0.02 -0.12 -0.01 0.00 0.04 0.02 31 6 0.09 -0.03 -0.14 0.01 0.08 0.02 -0.02 -0.02 0.00 32 1 0.09 -0.03 -0.14 -0.03 0.07 0.20 -0.03 -0.01 -0.07 33 8 0.21 -0.03 -0.24 0.04 0.21 -0.07 -0.04 -0.08 0.05 34 1 0.26 -0.03 -0.34 0.00 0.24 0.05 -0.03 -0.10 -0.01 35 6 0.03 -0.05 0.04 0.05 0.09 -0.13 -0.01 0.01 0.03 36 1 -0.10 -0.05 0.10 0.02 -0.11 -0.06 0.02 0.11 -0.01 37 1 0.15 -0.06 0.15 0.04 0.31 -0.06 -0.04 -0.08 -0.02 38 1 0.02 -0.04 0.02 0.10 0.09 -0.38 -0.01 0.00 0.15 7 8 9 A A A Frequencies -- 165.9436 175.0315 186.9508 Red. masses -- 2.8913 2.0050 1.3205 Frc consts -- 0.0469 0.0362 0.0272 IR Inten -- 4.2178 7.8249 3.7637 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.00 -0.04 0.00 0.11 -0.02 -0.01 0.06 2 6 0.05 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.00 0.01 3 6 0.06 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 4 1 0.08 0.00 0.00 0.06 -0.02 0.00 0.03 -0.03 0.00 5 1 0.06 0.02 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.03 6 6 0.03 0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.01 7 1 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.00 0.02 8 1 0.02 0.03 -0.02 0.04 0.02 0.02 0.01 0.01 0.02 9 6 0.07 0.01 0.00 -0.09 0.11 -0.03 -0.06 0.05 -0.01 10 1 0.08 0.03 0.00 -0.15 0.05 -0.13 -0.12 -0.01 -0.08 11 1 0.05 0.03 0.01 -0.03 0.10 0.03 0.00 0.03 0.03 12 1 0.08 0.00 -0.01 -0.14 0.23 -0.01 -0.09 0.15 -0.01 13 6 0.09 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.02 -0.01 14 1 0.12 0.01 0.04 0.09 0.01 -0.07 0.03 0.00 -0.03 15 1 0.13 -0.06 -0.03 0.05 -0.02 0.00 0.02 -0.02 -0.02 16 1 0.04 -0.02 -0.02 0.09 -0.07 0.00 0.01 -0.04 -0.01 17 6 0.02 -0.03 0.01 0.02 0.00 0.02 -0.01 -0.01 0.02 18 6 0.02 -0.02 0.01 0.03 0.02 0.00 0.00 0.00 0.00 19 1 0.03 -0.04 0.01 0.04 0.06 0.00 0.00 0.03 0.01 20 1 -0.01 -0.01 0.02 0.03 0.01 -0.05 0.00 0.00 -0.02 21 6 0.01 -0.02 0.01 0.03 -0.13 -0.02 -0.01 -0.08 -0.01 22 1 0.00 -0.02 0.02 -0.12 -0.13 -0.15 -0.07 -0.08 -0.08 23 1 0.01 -0.01 0.01 0.10 -0.03 0.08 0.01 -0.05 0.03 24 1 0.01 -0.03 0.01 0.12 -0.32 -0.02 0.02 -0.17 0.00 25 6 0.01 -0.04 0.02 0.04 0.08 -0.03 0.00 0.03 -0.01 26 1 -0.01 -0.04 -0.01 0.11 0.07 -0.05 0.01 0.03 -0.08 27 1 -0.01 -0.07 0.05 0.05 0.11 -0.05 -0.01 0.00 0.01 28 1 0.04 -0.02 0.04 -0.01 0.12 -0.03 0.01 0.09 0.01 29 8 0.04 -0.02 -0.04 -0.01 0.01 0.06 0.00 0.00 0.04 30 1 -0.10 0.17 -0.08 -0.06 -0.04 0.01 -0.02 -0.02 0.03 31 6 -0.10 0.09 -0.07 -0.04 -0.03 -0.04 0.03 0.01 -0.02 32 1 -0.01 0.10 -0.15 -0.08 -0.04 -0.01 0.03 0.00 0.02 33 8 -0.07 0.09 -0.09 -0.01 -0.05 -0.05 0.03 0.03 -0.02 34 1 0.05 0.12 -0.23 -0.03 -0.07 -0.06 0.02 0.03 0.00 35 6 -0.23 -0.03 0.19 -0.04 -0.01 -0.01 0.03 0.00 -0.04 36 1 -0.29 0.10 0.17 -0.25 -0.28 0.17 0.30 0.37 -0.27 37 1 -0.11 -0.32 0.21 0.10 0.30 0.23 -0.17 -0.42 -0.36 38 1 -0.39 -0.02 0.40 0.05 -0.01 -0.38 -0.07 -0.01 0.46 10 11 12 A A A Frequencies -- 210.1352 249.5310 273.8262 Red. masses -- 1.0604 1.1683 1.2960 Frc consts -- 0.0276 0.0429 0.0573 IR Inten -- 0.3919 0.0257 0.7444 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.01 0.01 4 1 0.04 -0.01 0.00 0.06 -0.04 -0.01 -0.06 0.06 0.01 5 1 0.02 0.02 -0.04 0.03 0.01 -0.06 -0.05 -0.01 0.05 6 6 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.04 7 1 0.00 0.02 -0.02 -0.01 0.00 0.02 0.02 0.00 -0.08 8 1 -0.02 0.02 -0.02 0.01 0.02 0.02 -0.06 -0.03 -0.06 9 6 0.03 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.02 0.01 10 1 -0.23 -0.23 -0.03 -0.29 -0.28 -0.07 0.02 0.00 0.04 11 1 0.34 -0.11 0.15 0.35 -0.13 0.17 -0.04 -0.02 -0.02 12 1 0.00 0.33 -0.09 -0.04 0.37 -0.09 0.00 -0.07 0.02 13 6 0.00 0.01 0.00 -0.06 0.03 0.03 0.08 -0.04 0.01 14 1 0.02 0.04 0.10 -0.06 0.03 0.18 0.24 0.15 0.38 15 1 0.07 -0.04 -0.06 0.02 -0.01 -0.03 0.37 -0.31 -0.18 16 1 -0.10 0.03 -0.04 -0.17 0.11 -0.02 -0.27 0.00 -0.12 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 19 1 -0.01 -0.04 0.01 -0.01 0.02 0.00 0.01 -0.03 0.00 20 1 -0.02 0.00 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.01 21 6 -0.01 -0.03 0.00 -0.02 0.00 -0.01 0.02 0.04 0.01 22 1 0.40 -0.02 0.06 -0.31 0.00 -0.08 0.05 0.04 0.06 23 1 -0.19 -0.38 -0.15 0.10 0.23 0.09 0.01 0.02 0.01 24 1 -0.23 0.30 0.08 0.13 -0.26 -0.04 0.02 0.09 -0.01 25 6 0.00 0.03 0.00 -0.02 -0.06 0.03 0.03 0.08 0.01 26 1 -0.02 0.04 -0.15 0.00 -0.07 0.24 0.20 0.04 0.30 27 1 -0.03 -0.07 0.07 0.03 0.09 -0.07 0.08 0.37 -0.13 28 1 0.07 0.15 0.05 -0.09 -0.24 -0.06 -0.14 -0.12 -0.11 29 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.04 -0.01 0.00 30 1 0.00 -0.02 0.00 0.02 0.04 -0.02 -0.02 -0.04 0.00 31 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 32 1 -0.02 -0.01 -0.01 0.03 0.01 -0.04 -0.03 -0.02 0.03 33 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 34 1 -0.01 -0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.01 35 6 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 36 1 -0.02 0.00 0.02 -0.02 -0.01 0.03 0.03 0.04 -0.02 37 1 0.01 0.03 0.02 0.03 0.01 0.03 -0.02 -0.02 -0.03 38 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.05 13 14 15 A A A Frequencies -- 279.7565 281.8265 291.5829 Red. masses -- 2.0598 1.2407 1.9765 Frc consts -- 0.0950 0.0581 0.0990 IR Inten -- 0.0051 0.0109 0.3745 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.04 -0.01 -0.01 0.01 0.00 -0.01 0.00 2 6 0.02 0.01 -0.05 0.01 0.00 0.00 -0.01 -0.01 0.04 3 6 0.02 -0.02 -0.01 0.03 0.00 -0.02 -0.02 -0.03 0.06 4 1 0.01 -0.17 -0.03 0.07 0.00 0.00 -0.07 0.01 0.05 5 1 0.04 0.03 -0.08 0.04 0.01 -0.05 -0.04 -0.07 0.11 6 6 0.00 0.02 0.21 -0.01 0.01 -0.04 0.03 -0.06 0.02 7 1 -0.19 -0.04 0.44 0.02 0.03 -0.08 0.00 -0.04 0.05 8 1 0.25 0.12 0.34 -0.07 0.02 -0.06 0.08 -0.11 0.04 9 6 -0.05 -0.07 -0.07 0.08 0.02 0.03 -0.11 0.11 -0.01 10 1 0.00 -0.02 -0.06 0.09 0.03 0.06 -0.20 0.02 -0.21 11 1 -0.13 -0.07 -0.18 0.09 0.03 0.07 -0.03 0.12 0.10 12 1 -0.09 -0.17 0.02 0.12 0.02 -0.03 -0.20 0.33 0.00 13 6 0.04 0.02 0.02 -0.02 0.01 0.00 0.07 -0.03 0.07 14 1 0.06 0.04 0.05 -0.13 -0.12 -0.30 0.07 -0.04 -0.12 15 1 0.05 -0.03 0.05 -0.25 0.20 0.15 -0.07 0.00 0.21 16 1 0.05 0.07 0.02 0.26 -0.04 0.10 0.27 -0.06 0.15 17 6 0.01 0.00 -0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.05 18 6 -0.02 0.02 0.00 -0.03 -0.04 0.02 0.04 -0.01 -0.06 19 1 -0.12 0.11 -0.03 -0.03 -0.12 0.02 0.03 0.07 -0.06 20 1 0.02 0.01 -0.05 -0.07 -0.02 0.09 0.09 -0.03 -0.12 21 6 -0.10 -0.05 -0.08 -0.03 -0.05 0.00 0.01 0.13 -0.01 22 1 0.02 -0.05 -0.11 0.07 -0.04 -0.01 0.15 0.14 0.18 23 1 -0.19 -0.17 -0.19 -0.08 -0.14 -0.06 -0.06 0.07 -0.13 24 1 -0.24 0.02 0.04 -0.10 0.02 0.04 -0.09 0.36 -0.03 25 6 0.05 0.03 0.04 0.01 0.05 -0.01 -0.02 -0.08 -0.06 26 1 0.15 0.01 0.21 0.21 0.01 0.36 -0.04 -0.08 0.14 27 1 0.04 0.21 0.02 0.10 0.41 -0.21 0.06 0.02 -0.17 28 1 0.03 -0.09 0.00 -0.22 -0.20 -0.16 -0.11 -0.25 -0.14 29 8 0.01 0.01 -0.03 -0.01 0.00 0.01 0.02 -0.05 0.00 30 1 0.01 0.04 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 31 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 32 1 0.04 0.02 -0.04 0.00 0.00 0.02 0.00 0.01 0.02 33 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 34 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 35 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 36 1 -0.01 -0.02 0.02 0.02 0.01 -0.02 0.00 0.00 -0.01 37 1 0.02 -0.01 0.03 -0.03 -0.02 -0.03 -0.02 -0.02 -0.01 38 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 16 17 18 A A A Frequencies -- 313.5471 320.5524 340.5027 Red. masses -- 2.1783 2.1218 2.2865 Frc consts -- 0.1262 0.1285 0.1562 IR Inten -- 0.6748 5.5729 1.2936 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 -0.05 -0.05 -0.03 -0.09 -0.03 -0.01 -0.02 2 6 0.00 0.01 0.02 -0.02 0.01 -0.06 -0.03 0.08 -0.01 3 6 0.06 -0.07 -0.02 -0.10 0.07 0.00 0.01 0.03 -0.02 4 1 0.16 -0.14 0.01 -0.23 0.14 -0.04 0.04 0.03 -0.01 5 1 0.05 -0.06 -0.15 -0.12 0.01 0.15 -0.03 -0.02 -0.06 6 6 0.02 -0.06 0.02 -0.01 0.03 0.01 0.06 0.02 0.00 7 1 -0.02 -0.04 0.05 -0.04 0.00 0.05 0.02 0.01 0.05 8 1 0.03 -0.02 0.03 0.04 0.03 0.03 0.11 0.04 0.03 9 6 0.05 0.09 0.03 0.04 -0.02 -0.04 -0.01 0.14 0.00 10 1 0.07 0.10 0.01 -0.11 -0.15 -0.04 0.18 0.31 0.02 11 1 0.05 0.13 0.13 0.22 -0.09 0.04 -0.21 0.24 -0.03 12 1 0.09 0.12 -0.03 0.04 0.15 -0.12 0.05 -0.05 0.01 13 6 0.00 0.04 0.09 0.09 0.01 0.06 -0.10 0.14 0.04 14 1 0.01 0.05 0.17 0.09 0.00 -0.18 -0.11 0.14 0.32 15 1 0.00 -0.03 0.13 -0.10 0.02 0.27 0.01 0.06 -0.04 16 1 0.00 0.13 0.09 0.38 0.03 0.16 -0.30 0.30 -0.04 17 6 -0.01 0.00 -0.06 -0.01 -0.03 -0.01 0.01 -0.07 -0.02 18 6 -0.03 -0.13 0.02 -0.01 0.01 -0.02 0.02 -0.05 -0.02 19 1 -0.10 -0.29 -0.02 0.00 0.03 -0.01 0.02 -0.08 -0.02 20 1 -0.05 -0.10 0.20 -0.06 0.01 -0.05 -0.05 -0.03 0.00 21 6 -0.07 0.09 -0.06 0.10 -0.02 0.02 0.07 -0.09 -0.01 22 1 -0.32 0.09 -0.04 0.05 -0.02 -0.01 0.26 -0.09 0.00 23 1 0.00 0.31 -0.06 0.18 0.03 0.17 0.02 -0.24 -0.01 24 1 0.00 -0.06 -0.06 0.23 -0.09 -0.08 0.02 0.04 -0.02 25 6 0.06 0.13 -0.02 0.07 0.01 0.12 0.02 -0.12 0.05 26 1 0.10 0.12 -0.29 0.09 0.01 0.05 -0.01 -0.12 0.19 27 1 -0.04 0.00 0.13 -0.06 0.00 0.27 0.02 -0.07 0.05 28 1 0.17 0.36 0.09 0.23 0.06 0.18 0.06 -0.26 0.01 29 8 -0.01 -0.08 -0.02 -0.09 -0.02 -0.04 -0.03 -0.04 -0.01 30 1 -0.01 -0.07 0.00 -0.04 -0.09 0.00 -0.02 -0.09 0.00 31 6 -0.02 -0.03 0.02 -0.03 -0.02 0.05 -0.02 -0.03 0.01 32 1 -0.05 -0.03 0.05 -0.07 -0.03 0.13 -0.06 -0.04 0.08 33 8 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.02 0.00 -0.03 34 1 -0.01 -0.01 0.01 -0.05 -0.01 0.05 -0.01 0.01 0.02 35 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 36 1 0.01 0.03 0.00 0.04 0.01 -0.03 0.01 0.05 -0.01 37 1 -0.02 0.01 -0.01 -0.06 0.00 -0.05 -0.01 0.01 -0.01 38 1 0.04 0.00 0.03 0.01 -0.01 0.01 0.05 0.00 0.04 19 20 21 A A A Frequencies -- 366.9224 383.5182 407.7130 Red. masses -- 2.8009 2.9120 2.4591 Frc consts -- 0.2222 0.2524 0.2408 IR Inten -- 1.8379 5.4009 2.9786 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.03 0.03 -0.05 0.02 0.02 -0.04 0.01 0.01 2 6 0.03 -0.01 0.02 -0.02 -0.01 -0.06 -0.05 -0.04 0.09 3 6 0.08 0.02 -0.03 0.02 -0.07 -0.08 0.08 0.00 -0.04 4 1 0.17 -0.08 -0.01 0.09 -0.17 -0.07 0.34 -0.14 0.03 5 1 0.12 0.09 -0.14 0.01 -0.07 -0.20 0.12 0.09 -0.32 6 6 0.02 0.06 0.05 0.06 -0.07 0.04 -0.04 0.05 0.01 7 1 -0.07 0.06 0.14 -0.01 -0.14 0.14 -0.10 0.07 0.06 8 1 0.14 0.10 0.11 0.17 -0.02 0.10 0.02 0.11 0.04 9 6 0.00 -0.07 0.01 0.13 -0.02 0.00 -0.01 0.02 0.12 10 1 -0.05 -0.11 0.04 0.16 0.01 0.14 0.03 0.05 0.13 11 1 0.05 -0.11 -0.03 0.17 -0.01 0.06 -0.02 0.05 0.19 12 1 -0.02 -0.06 0.03 0.26 -0.07 -0.14 0.04 0.02 0.07 13 6 -0.10 0.00 -0.08 0.06 0.02 0.07 0.00 -0.12 -0.02 14 1 -0.20 -0.10 -0.13 0.11 0.07 0.14 0.06 -0.07 -0.11 15 1 -0.13 0.17 -0.15 0.05 -0.12 0.16 0.05 -0.10 -0.10 16 1 -0.14 -0.05 -0.09 0.11 0.12 0.08 -0.03 -0.30 -0.01 17 6 -0.02 0.02 -0.01 0.00 0.02 0.05 0.01 0.00 -0.10 18 6 0.02 0.09 -0.07 0.09 0.03 -0.03 -0.06 0.00 -0.05 19 1 0.04 0.27 -0.05 0.13 0.20 0.01 -0.13 -0.05 -0.08 20 1 0.06 0.06 -0.24 0.18 -0.01 -0.18 -0.09 0.01 0.01 21 6 0.04 0.10 0.03 -0.04 0.01 0.04 0.07 0.04 -0.10 22 1 0.03 0.10 0.13 -0.06 0.01 0.05 0.11 0.04 -0.04 23 1 0.08 0.15 0.08 -0.04 0.03 0.02 0.08 0.03 -0.06 24 1 0.11 0.16 -0.07 -0.05 0.00 0.06 0.10 0.10 -0.16 25 6 0.02 0.06 0.02 -0.09 -0.05 -0.08 0.05 -0.07 0.08 26 1 0.07 0.05 0.06 -0.20 -0.03 -0.10 -0.01 -0.06 0.13 27 1 -0.01 0.12 0.03 0.02 -0.16 -0.18 -0.07 -0.06 0.21 28 1 0.02 0.04 0.02 -0.19 -0.04 -0.11 0.25 -0.16 0.10 29 8 0.02 -0.18 0.09 -0.13 0.15 0.08 -0.08 0.09 0.02 30 1 -0.01 -0.25 0.08 -0.06 -0.08 0.09 -0.06 0.13 0.03 31 6 -0.10 -0.08 0.05 -0.06 -0.03 0.04 0.01 0.06 0.00 32 1 -0.24 -0.11 0.25 -0.15 -0.04 0.15 0.04 0.06 -0.08 33 8 0.03 0.01 -0.11 0.06 -0.01 -0.07 0.04 -0.02 0.03 34 1 -0.03 0.00 -0.02 -0.01 -0.05 -0.02 0.09 -0.05 -0.11 35 6 -0.04 0.01 0.01 -0.04 0.00 -0.03 -0.02 -0.01 -0.04 36 1 -0.01 0.10 -0.03 0.04 0.00 -0.06 0.05 -0.11 -0.05 37 1 -0.11 0.03 -0.05 -0.11 0.02 -0.10 -0.04 -0.02 -0.07 38 1 0.05 0.00 0.07 -0.02 0.00 -0.04 -0.11 0.01 -0.12 22 23 24 A A A Frequencies -- 423.5009 448.3927 467.0280 Red. masses -- 2.2468 2.6249 3.4017 Frc consts -- 0.2374 0.3109 0.4372 IR Inten -- 3.9780 27.8855 1.2394 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 -0.01 0.03 -0.01 0.03 -0.09 -0.05 -0.08 2 6 0.02 0.04 0.01 0.03 0.00 -0.05 -0.06 0.05 0.05 3 6 -0.01 0.07 0.07 -0.04 -0.02 0.00 0.04 0.09 -0.02 4 1 -0.15 0.22 0.04 -0.13 -0.01 -0.03 0.10 0.14 0.01 5 1 -0.06 -0.02 0.25 -0.02 -0.02 0.09 -0.03 -0.01 -0.05 6 6 0.08 0.04 0.00 -0.05 -0.03 -0.01 0.19 0.08 0.03 7 1 0.11 0.06 -0.04 -0.03 -0.02 -0.04 0.06 0.03 0.18 8 1 0.00 0.03 -0.04 -0.07 -0.06 -0.02 0.34 0.13 0.11 9 6 -0.04 -0.06 0.01 0.03 0.01 -0.07 -0.04 -0.01 0.09 10 1 -0.14 -0.14 0.01 0.04 0.02 -0.08 -0.10 -0.06 0.13 11 1 0.02 -0.14 -0.09 0.01 0.01 -0.08 0.02 -0.05 0.08 12 1 -0.12 -0.03 0.08 0.02 -0.01 -0.06 -0.04 0.02 0.07 13 6 0.02 0.03 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.06 14 1 0.01 0.02 -0.10 -0.05 0.04 0.17 0.01 0.01 -0.13 15 1 0.04 0.09 -0.12 -0.01 0.01 0.05 0.03 0.05 -0.14 16 1 -0.02 -0.05 -0.07 -0.06 0.20 0.00 -0.06 -0.18 -0.06 17 6 0.08 -0.01 -0.03 -0.02 0.00 -0.01 -0.02 -0.10 0.07 18 6 0.01 -0.08 0.09 -0.03 0.00 -0.01 0.09 -0.03 -0.02 19 1 -0.06 -0.39 0.03 -0.03 0.03 -0.01 0.20 0.02 0.02 20 1 -0.12 -0.01 0.38 0.01 -0.01 -0.03 -0.04 -0.01 -0.12 21 6 -0.06 0.03 -0.07 0.02 0.01 0.01 -0.06 -0.01 0.13 22 1 -0.18 0.03 -0.07 0.04 0.01 0.02 -0.12 -0.01 0.21 23 1 -0.07 0.12 -0.20 0.02 -0.01 0.04 -0.04 0.07 0.10 24 1 -0.12 -0.05 0.03 0.03 0.03 -0.03 -0.04 0.00 0.11 25 6 0.07 -0.07 -0.04 0.00 0.03 0.02 -0.01 0.03 -0.07 26 1 -0.01 -0.06 -0.03 0.04 0.02 0.01 0.08 0.01 -0.19 27 1 0.09 -0.13 -0.05 -0.04 0.07 0.04 0.07 0.02 -0.17 28 1 0.07 -0.10 -0.05 0.01 0.05 0.03 -0.19 0.18 -0.07 29 8 -0.04 0.05 0.07 0.03 -0.08 0.09 -0.08 -0.06 -0.14 30 1 0.00 -0.07 0.08 -0.04 0.23 0.08 -0.10 0.13 -0.08 31 6 -0.07 -0.02 0.06 0.00 0.18 0.02 0.04 0.10 0.01 32 1 -0.17 -0.03 0.17 -0.02 0.20 -0.15 0.09 0.12 -0.12 33 8 0.07 -0.01 -0.06 0.15 -0.08 0.05 0.03 -0.03 0.10 34 1 -0.05 -0.08 0.02 0.09 -0.28 -0.21 0.08 -0.08 -0.08 35 6 -0.06 0.00 -0.02 -0.12 -0.02 -0.09 -0.02 -0.01 -0.04 36 1 0.02 -0.03 -0.05 0.07 -0.31 -0.09 0.08 -0.14 -0.04 37 1 -0.13 0.00 -0.09 -0.14 -0.13 -0.15 -0.03 -0.06 -0.06 38 1 -0.07 0.00 -0.04 -0.46 0.04 -0.26 -0.18 0.02 -0.11 25 26 27 A A A Frequencies -- 477.5241 492.8494 530.8615 Red. masses -- 3.0976 2.4857 2.7690 Frc consts -- 0.4162 0.3557 0.4598 IR Inten -- 0.1890 43.3237 36.9708 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.10 -0.01 0.06 0.03 -0.12 -0.01 0.04 -0.02 2 6 0.04 0.13 0.04 0.01 -0.03 0.04 -0.14 0.06 -0.02 3 6 0.08 -0.07 0.09 0.04 -0.03 0.02 -0.11 0.00 -0.11 4 1 0.09 -0.08 0.09 0.13 -0.11 0.04 0.00 -0.05 -0.08 5 1 0.02 -0.14 0.02 0.07 0.03 -0.10 -0.15 -0.04 -0.22 6 6 0.06 -0.12 0.00 -0.04 -0.01 0.00 0.01 -0.02 0.00 7 1 0.00 0.02 0.00 0.06 0.00 -0.10 0.09 -0.21 0.00 8 1 0.10 -0.22 0.01 -0.14 -0.03 -0.06 -0.03 0.05 -0.01 9 6 -0.03 -0.06 0.05 -0.04 0.05 0.03 -0.01 0.00 0.07 10 1 -0.13 -0.14 0.14 0.01 0.08 -0.08 0.00 0.02 0.24 11 1 0.04 -0.19 -0.16 -0.11 0.10 0.06 0.07 -0.02 0.11 12 1 -0.12 -0.10 0.17 -0.07 0.07 0.06 0.12 -0.04 -0.06 13 6 0.10 0.12 -0.08 -0.01 -0.05 0.02 0.02 -0.02 -0.01 14 1 0.15 0.17 -0.20 0.01 -0.04 0.00 0.14 0.12 -0.12 15 1 0.11 0.15 -0.11 0.01 -0.06 0.00 0.02 -0.13 0.06 16 1 0.13 -0.03 -0.06 -0.03 -0.08 0.01 0.12 -0.15 0.05 17 6 -0.12 0.08 -0.04 0.01 0.06 0.04 0.07 0.15 0.01 18 6 0.00 -0.11 -0.08 0.02 0.06 0.05 0.09 0.07 0.13 19 1 0.01 -0.14 -0.07 0.03 0.13 0.06 0.05 -0.03 0.10 20 1 0.08 -0.12 0.00 0.08 0.03 -0.02 0.14 0.08 0.25 21 6 0.05 -0.03 -0.04 0.00 -0.05 0.00 0.00 -0.01 -0.07 22 1 0.17 -0.03 -0.15 0.04 -0.06 -0.15 0.00 -0.01 -0.27 23 1 0.10 -0.15 0.20 -0.03 -0.15 0.02 -0.04 -0.09 -0.11 24 1 0.17 -0.05 -0.15 -0.03 -0.13 0.08 -0.07 -0.13 0.08 25 6 -0.17 0.04 0.07 -0.03 0.03 0.01 -0.01 -0.02 0.01 26 1 -0.25 0.05 0.16 -0.05 0.03 0.03 -0.21 0.01 0.11 27 1 -0.19 0.03 0.10 0.00 0.01 -0.02 0.06 -0.12 -0.04 28 1 -0.10 -0.07 0.06 -0.05 0.01 0.00 0.00 -0.17 -0.04 29 8 0.01 -0.02 -0.01 0.08 0.04 -0.15 0.05 -0.16 0.01 30 1 0.01 -0.02 -0.01 0.10 -0.15 -0.09 -0.01 -0.01 0.02 31 6 0.00 0.01 0.01 -0.09 -0.01 0.13 0.00 0.01 0.00 32 1 -0.01 0.01 0.01 -0.27 -0.03 0.35 0.02 0.01 -0.03 33 8 0.00 0.00 0.01 0.09 -0.01 0.00 -0.02 0.00 0.02 34 1 0.03 0.01 -0.03 -0.34 -0.22 0.38 0.27 0.09 -0.30 35 6 0.00 0.00 0.00 -0.08 0.00 -0.01 0.00 0.01 -0.01 36 1 0.01 0.00 0.00 0.05 -0.07 -0.05 0.02 0.00 -0.01 37 1 -0.01 0.01 -0.01 -0.18 -0.02 -0.10 -0.03 0.02 -0.03 38 1 -0.01 0.01 -0.01 -0.15 0.01 -0.05 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 543.5918 570.6839 632.9174 Red. masses -- 1.3625 2.1056 2.5569 Frc consts -- 0.2372 0.4040 0.6035 IR Inten -- 263.4826 7.6451 82.5885 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 -0.09 0.00 0.00 0.03 0.09 0.04 0.03 2 6 0.05 -0.04 0.01 0.03 -0.10 -0.02 -0.06 0.04 0.00 3 6 0.04 0.00 0.06 0.00 0.04 -0.03 -0.09 0.02 -0.11 4 1 0.04 0.01 0.06 -0.18 0.26 -0.06 -0.13 0.11 -0.11 5 1 0.06 0.02 0.08 -0.03 -0.06 0.26 -0.13 -0.04 -0.02 6 6 0.00 0.00 0.00 0.13 0.05 -0.02 -0.03 -0.01 -0.05 7 1 0.05 0.05 -0.07 -0.07 -0.02 0.22 -0.28 -0.09 0.25 8 1 -0.07 -0.04 -0.03 0.38 0.15 0.11 0.30 0.11 0.12 9 6 -0.01 0.02 -0.03 0.02 0.01 -0.05 -0.02 0.01 0.07 10 1 0.01 0.03 -0.15 0.08 0.06 -0.15 -0.03 0.02 0.18 11 1 -0.07 0.06 -0.02 -0.03 0.09 0.06 0.02 0.00 0.10 12 1 -0.07 0.05 0.03 0.05 0.05 -0.10 0.04 -0.02 0.00 13 6 -0.01 -0.02 0.01 -0.06 -0.13 0.05 0.00 0.01 -0.01 14 1 -0.05 -0.06 0.07 -0.11 -0.18 0.12 0.09 0.10 -0.06 15 1 -0.01 0.00 -0.01 -0.07 -0.11 0.04 0.03 -0.07 0.00 16 1 -0.04 -0.02 0.01 -0.10 -0.05 0.03 0.05 -0.09 0.02 17 6 0.00 0.01 0.01 -0.04 0.09 -0.02 -0.02 -0.07 0.00 18 6 0.00 0.02 0.01 0.03 -0.02 -0.02 -0.06 -0.08 -0.12 19 1 0.01 0.06 0.02 0.03 -0.32 -0.05 -0.03 -0.17 -0.11 20 1 0.02 0.01 -0.03 -0.07 0.04 0.27 -0.13 -0.05 -0.03 21 6 0.00 -0.02 0.01 0.02 0.00 -0.05 -0.02 -0.02 0.07 22 1 0.02 -0.02 -0.04 0.10 0.00 -0.15 -0.02 -0.02 0.19 23 1 -0.01 -0.06 0.03 0.03 -0.08 0.07 0.01 0.03 0.10 24 1 -0.01 -0.05 0.03 0.06 -0.02 -0.09 0.02 0.04 0.00 25 6 -0.02 0.01 0.01 -0.13 0.06 0.04 0.02 0.00 -0.01 26 1 -0.01 0.01 -0.01 -0.21 0.07 0.10 0.14 -0.02 -0.06 27 1 -0.01 0.01 0.00 -0.12 0.04 0.04 0.00 0.05 -0.01 28 1 -0.02 0.03 0.01 -0.10 -0.02 0.03 -0.02 0.08 0.01 29 8 -0.03 0.02 0.00 0.02 0.00 0.00 0.18 0.08 0.01 30 1 -0.01 -0.04 0.07 0.02 0.02 -0.03 0.11 -0.20 0.03 31 6 -0.04 -0.03 0.04 0.00 0.00 0.00 -0.04 -0.04 0.04 32 1 -0.02 -0.04 0.04 0.01 0.01 -0.02 -0.18 -0.06 0.24 33 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.02 34 1 0.58 0.22 -0.64 -0.06 -0.02 0.07 0.25 0.08 -0.27 35 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.01 0.00 36 1 0.08 0.01 -0.05 0.00 -0.01 0.01 0.03 0.02 -0.03 37 1 -0.13 0.11 -0.10 0.02 -0.01 0.01 -0.13 0.06 -0.07 38 1 0.10 0.00 -0.05 -0.01 0.00 0.00 0.02 0.00 -0.03 31 32 33 A A A Frequencies -- 695.4173 783.9405 786.1874 Red. masses -- 2.8035 2.4492 2.5736 Frc consts -- 0.7988 0.8868 0.9372 IR Inten -- 276.5278 9.8443 3.7275 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.05 0.20 -0.03 -0.08 0.01 -0.07 0.05 0.01 2 6 0.02 -0.01 -0.01 0.16 -0.10 0.01 0.02 -0.01 0.02 3 6 0.02 0.00 0.03 -0.03 -0.01 -0.13 0.02 -0.01 0.05 4 1 0.01 -0.02 0.02 -0.20 0.15 -0.17 0.09 -0.03 0.07 5 1 0.02 0.01 0.03 0.01 0.00 0.15 0.09 0.09 0.00 6 6 0.00 0.00 0.02 -0.07 -0.05 -0.05 -0.08 -0.01 -0.05 7 1 0.06 0.03 -0.05 -0.20 -0.26 0.17 -0.31 0.11 0.14 8 1 -0.08 -0.03 -0.03 0.12 0.16 0.08 0.19 -0.07 0.08 9 6 0.04 -0.02 -0.07 -0.04 0.01 0.17 0.03 -0.01 -0.05 10 1 0.01 -0.04 0.05 -0.04 0.00 -0.05 0.02 -0.02 -0.08 11 1 0.10 -0.07 -0.12 -0.13 0.06 0.19 0.02 -0.02 -0.09 12 1 0.07 -0.08 -0.09 -0.16 0.09 0.28 -0.01 -0.01 -0.01 13 6 0.00 0.02 -0.01 0.09 0.10 -0.05 0.00 -0.01 0.01 14 1 -0.06 -0.04 0.06 -0.15 -0.16 0.07 -0.02 -0.03 0.02 15 1 -0.02 0.04 0.01 0.03 0.36 -0.14 0.00 0.01 0.00 16 1 -0.02 0.10 -0.02 -0.05 0.28 -0.12 -0.01 -0.01 0.00 17 6 0.01 0.02 -0.01 0.02 0.04 0.02 0.05 0.18 -0.01 18 6 0.01 0.01 0.02 0.01 0.02 0.03 -0.03 -0.02 -0.13 19 1 -0.01 0.03 0.01 0.03 0.04 0.04 -0.06 -0.27 -0.17 20 1 0.02 0.01 0.02 0.11 -0.01 0.03 -0.01 0.02 0.17 21 6 0.02 0.03 -0.08 0.01 0.01 -0.03 -0.03 -0.02 0.18 22 1 -0.03 0.04 0.05 0.00 0.01 -0.07 -0.03 -0.03 -0.05 23 1 0.03 0.12 -0.13 -0.01 0.01 -0.07 -0.06 -0.13 0.21 24 1 0.01 0.10 -0.10 -0.02 -0.01 0.03 -0.07 -0.16 0.30 25 6 0.03 -0.01 -0.01 0.00 0.01 0.00 0.14 -0.03 -0.04 26 1 -0.06 0.00 0.05 -0.06 0.02 0.02 -0.21 0.03 0.05 27 1 0.03 -0.07 0.01 0.02 -0.03 -0.01 0.25 -0.25 -0.11 28 1 0.07 -0.10 -0.02 0.00 -0.02 -0.01 0.16 -0.24 -0.11 29 8 0.05 0.04 -0.16 -0.04 0.01 -0.04 -0.03 -0.05 -0.03 30 1 -0.09 -0.55 -0.11 -0.14 0.14 -0.02 -0.11 0.11 -0.02 31 6 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 32 1 -0.27 -0.04 0.41 0.06 -0.01 -0.03 0.05 0.00 -0.03 33 8 0.00 -0.01 0.10 0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.23 0.05 -0.21 0.02 0.02 0.01 -0.02 0.00 0.04 35 6 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 36 1 0.03 -0.01 -0.02 0.04 0.02 -0.03 0.02 0.01 -0.01 37 1 -0.07 -0.03 -0.05 -0.08 0.07 -0.04 -0.04 0.04 -0.02 38 1 -0.09 0.02 -0.04 0.07 -0.01 -0.02 0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 799.2403 866.3546 880.0471 Red. masses -- 1.2898 1.5623 2.3433 Frc consts -- 0.4854 0.6909 1.0693 IR Inten -- 230.8743 2.5258 1.0093 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 0.03 -0.03 0.09 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.00 0.02 -0.03 0.02 0.05 0.08 3 6 0.00 0.01 0.01 0.11 -0.03 -0.04 -0.06 0.16 -0.02 4 1 0.03 -0.02 0.02 -0.22 0.32 -0.12 0.19 0.07 0.06 5 1 -0.01 0.00 -0.03 0.03 -0.21 0.40 0.01 0.31 -0.24 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.04 0.00 7 1 0.04 0.02 -0.03 -0.04 0.10 0.00 -0.22 -0.08 0.12 8 1 -0.03 -0.02 -0.01 -0.10 0.28 -0.01 0.00 0.01 0.06 9 6 0.01 0.00 -0.04 -0.03 0.01 0.01 0.06 -0.01 -0.08 10 1 0.00 -0.01 0.04 -0.01 0.03 0.14 0.03 -0.04 -0.19 11 1 0.05 -0.03 -0.05 0.05 -0.02 0.05 0.00 -0.02 -0.18 12 1 0.04 -0.03 -0.07 0.07 -0.04 -0.09 -0.07 0.02 0.06 13 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.01 -0.03 0.05 14 1 0.02 0.02 0.00 0.03 0.02 0.00 -0.06 -0.09 -0.05 15 1 0.00 0.00 0.01 -0.01 -0.11 0.03 0.04 0.15 -0.12 16 1 0.00 0.00 0.00 0.01 -0.07 0.02 -0.14 -0.24 0.02 17 6 0.00 -0.02 0.00 -0.01 0.02 0.03 0.04 -0.02 0.08 18 6 0.00 -0.01 0.00 -0.07 -0.09 0.05 0.06 -0.17 0.00 19 1 0.00 0.02 0.01 -0.03 0.38 0.10 0.18 0.09 0.07 20 1 -0.01 0.00 -0.02 0.12 -0.19 -0.39 0.22 -0.24 -0.24 21 6 0.00 0.00 -0.03 0.01 0.02 -0.01 0.05 0.04 -0.07 22 1 -0.01 0.00 0.05 -0.01 0.02 -0.14 -0.01 0.03 -0.17 23 1 0.02 0.04 -0.03 -0.03 -0.05 -0.05 -0.01 0.01 -0.20 24 1 0.01 0.05 -0.05 -0.04 -0.07 0.10 -0.05 -0.05 0.07 25 6 -0.01 0.00 0.00 0.04 -0.01 -0.01 -0.03 0.02 0.05 26 1 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.12 0.04 -0.03 27 1 -0.02 0.02 0.01 0.07 -0.08 -0.03 0.11 -0.09 -0.10 28 1 0.00 0.02 0.01 0.05 -0.06 -0.02 -0.22 0.06 0.01 29 8 0.06 0.00 -0.03 0.01 -0.02 0.00 -0.01 0.00 0.01 30 1 -0.35 0.63 0.01 -0.01 0.02 0.00 0.03 -0.01 0.00 31 6 -0.01 -0.08 0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.20 -0.06 -0.08 0.02 0.00 -0.01 -0.01 0.01 -0.02 33 8 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 0.02 0.05 0.11 0.00 0.00 0.00 -0.02 0.00 0.01 35 6 -0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.10 0.13 -0.10 0.00 0.01 0.00 0.00 -0.02 0.01 37 1 -0.33 0.32 -0.13 -0.01 0.01 0.00 0.03 -0.03 0.01 38 1 0.28 -0.05 -0.08 0.01 0.00 0.00 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 919.3794 932.5881 939.0628 Red. masses -- 2.1919 1.7551 1.5395 Frc consts -- 1.0916 0.8993 0.7999 IR Inten -- 2.3695 3.7080 3.0727 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.11 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 2 6 0.08 0.06 0.08 0.06 0.05 -0.09 0.01 0.01 -0.04 3 6 -0.04 0.02 -0.08 -0.03 0.07 -0.03 0.00 -0.02 0.03 4 1 -0.01 0.10 -0.06 -0.06 -0.13 -0.06 0.03 -0.07 0.04 5 1 -0.08 -0.05 -0.04 0.01 0.14 -0.11 0.03 0.04 -0.03 6 6 0.03 -0.07 0.00 0.01 0.01 0.07 -0.01 0.01 -0.03 7 1 0.11 -0.32 0.02 0.18 0.06 -0.13 -0.11 0.05 0.05 8 1 0.01 0.03 0.00 -0.20 -0.12 -0.05 0.12 -0.06 0.03 9 6 0.07 0.01 -0.04 -0.02 0.08 0.07 -0.01 0.04 0.03 10 1 -0.01 -0.06 -0.16 -0.19 -0.05 0.32 -0.09 -0.03 0.14 11 1 0.01 -0.05 -0.26 0.11 -0.14 -0.26 0.06 -0.07 -0.14 12 1 -0.12 0.02 0.18 -0.08 -0.11 0.22 -0.04 -0.05 0.10 13 6 0.00 -0.06 0.07 0.01 -0.13 -0.02 -0.01 -0.04 -0.03 14 1 -0.10 -0.18 -0.01 -0.18 -0.33 0.24 -0.03 -0.06 0.10 15 1 0.05 0.18 -0.13 -0.17 -0.08 0.16 -0.08 -0.13 0.12 16 1 -0.17 -0.26 0.03 0.03 0.33 -0.05 0.08 0.19 -0.01 17 6 -0.11 -0.01 -0.07 0.02 0.00 -0.05 -0.06 0.00 0.10 18 6 0.01 0.06 0.08 0.03 -0.06 -0.03 0.00 0.02 -0.01 19 1 -0.04 0.08 0.06 -0.07 0.00 -0.06 0.13 -0.08 0.03 20 1 0.08 0.04 0.07 0.06 -0.07 -0.05 -0.08 0.05 0.06 21 6 -0.08 -0.02 0.02 0.00 -0.03 0.04 -0.03 0.08 -0.08 22 1 0.08 -0.02 0.10 -0.05 -0.03 0.13 0.18 0.07 -0.36 23 1 0.02 -0.08 0.35 0.00 0.04 -0.01 -0.01 -0.19 0.27 24 1 0.12 0.07 -0.24 -0.02 0.02 0.03 0.13 -0.06 -0.18 25 6 0.06 -0.07 -0.06 -0.02 0.04 -0.01 0.06 -0.08 0.04 26 1 0.27 -0.11 -0.03 -0.15 0.05 0.07 0.25 -0.10 -0.20 27 1 -0.11 0.12 0.09 -0.04 -0.04 0.04 0.24 -0.01 -0.19 28 1 0.23 -0.04 -0.01 0.07 -0.09 -0.02 -0.29 0.21 0.03 29 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 30 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.05 -0.09 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 -0.05 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 34 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.01 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 36 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.06 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 40 41 42 A A A Frequencies -- 942.4080 968.4074 984.5120 Red. masses -- 1.4590 1.6179 1.6976 Frc consts -- 0.7635 0.8939 0.9694 IR Inten -- 16.6695 5.9245 16.0608 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.07 -0.03 0.02 0.01 0.03 3 6 0.00 -0.01 0.01 -0.02 0.09 -0.03 -0.09 -0.07 -0.04 4 1 0.01 -0.01 0.01 -0.06 -0.07 -0.06 -0.05 -0.19 -0.04 5 1 0.00 -0.01 0.01 0.04 0.16 -0.04 -0.26 -0.27 -0.19 6 6 0.00 0.00 -0.01 0.02 0.01 0.10 0.12 0.05 0.03 7 1 -0.03 0.01 0.01 0.24 0.10 -0.17 0.25 0.09 -0.12 8 1 0.03 0.00 0.01 -0.27 -0.09 -0.05 -0.08 -0.04 -0.08 9 6 0.00 0.01 -0.01 -0.05 -0.06 0.02 0.04 -0.01 0.00 10 1 -0.02 0.00 0.06 0.13 0.10 -0.08 0.02 -0.03 -0.17 11 1 0.03 -0.03 -0.04 -0.09 0.14 0.40 -0.05 0.02 -0.07 12 1 0.01 -0.03 -0.01 0.14 0.07 -0.25 -0.09 0.05 0.13 13 6 0.01 0.00 -0.01 0.02 0.04 0.00 0.04 0.00 0.04 14 1 0.00 -0.01 0.03 -0.01 0.01 -0.05 -0.09 -0.15 -0.01 15 1 -0.02 0.00 0.02 0.05 0.12 -0.09 0.05 0.24 -0.12 16 1 0.00 0.05 -0.01 -0.04 -0.03 -0.02 -0.12 -0.09 -0.01 17 6 -0.01 0.00 0.02 -0.04 0.05 -0.03 0.02 0.01 0.04 18 6 0.00 0.01 0.00 0.04 -0.08 -0.03 -0.12 -0.01 -0.05 19 1 0.03 -0.01 0.01 -0.09 0.01 -0.07 -0.15 0.10 -0.05 20 1 -0.03 0.01 0.01 0.15 -0.11 -0.05 -0.39 0.03 -0.20 21 6 0.00 0.01 -0.02 -0.08 0.02 0.02 0.03 0.04 0.00 22 1 0.03 0.01 -0.04 0.16 0.02 -0.10 0.00 0.04 -0.22 23 1 0.00 -0.02 0.03 0.00 -0.15 0.41 -0.03 -0.07 -0.07 24 1 0.02 0.00 -0.04 0.15 0.00 -0.22 -0.05 -0.11 0.16 25 6 0.01 -0.02 0.01 0.04 -0.01 0.00 0.03 0.02 0.04 26 1 0.06 -0.03 -0.05 -0.01 0.00 -0.04 -0.14 0.05 -0.02 27 1 0.04 0.01 -0.03 0.12 -0.06 -0.08 0.18 -0.14 -0.11 28 1 -0.05 0.05 0.01 -0.05 -0.01 -0.02 -0.13 -0.01 -0.02 29 8 0.03 0.00 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 30 1 -0.28 0.51 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 31 6 -0.06 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.46 0.01 0.25 -0.01 0.00 0.00 -0.01 0.00 -0.01 33 8 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 -0.04 -0.13 0.00 0.00 0.00 0.01 0.01 0.01 35 6 0.15 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.27 -0.31 0.07 0.02 -0.01 0.00 0.01 -0.01 0.00 37 1 0.15 -0.25 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 38 1 -0.16 0.02 -0.06 0.00 0.00 -0.01 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 992.6911 1007.3109 1017.8063 Red. masses -- 1.3733 2.3693 1.4277 Frc consts -- 0.7973 1.4164 0.8714 IR Inten -- 63.3316 1.5745 2.1611 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 -0.09 0.23 -0.01 0.01 0.02 -0.03 2 6 0.00 0.00 -0.01 0.06 -0.07 -0.03 0.02 0.04 0.00 3 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.05 -0.03 -0.02 4 1 0.00 0.00 0.00 -0.04 -0.15 -0.01 -0.15 -0.01 -0.09 5 1 0.00 0.01 0.00 0.09 0.15 -0.01 0.06 -0.05 0.16 6 6 0.00 0.00 0.00 -0.02 0.05 0.00 -0.05 -0.02 0.01 7 1 0.01 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.00 -0.02 8 1 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.04 -0.06 0.01 9 6 0.00 0.00 0.01 0.04 -0.06 0.05 -0.06 0.03 -0.04 10 1 0.01 0.00 -0.03 0.11 -0.01 -0.37 -0.04 0.06 0.33 11 1 -0.02 0.01 0.02 -0.18 0.11 0.17 0.14 -0.06 0.03 12 1 -0.01 0.01 0.01 -0.10 0.13 0.13 0.18 -0.11 -0.25 13 6 0.00 0.00 0.00 -0.03 0.00 -0.04 0.04 -0.01 0.07 14 1 0.00 0.00 0.01 0.10 0.14 0.01 -0.12 -0.19 -0.04 15 1 -0.01 0.00 0.01 -0.03 -0.24 0.11 0.08 0.30 -0.17 16 1 -0.01 0.01 0.00 0.15 0.09 0.02 -0.19 -0.22 0.00 17 6 0.00 0.00 0.00 -0.01 -0.09 0.04 0.03 -0.03 0.02 18 6 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.06 -0.03 19 1 0.00 0.00 0.00 0.11 -0.08 0.01 -0.07 -0.13 -0.08 20 1 0.00 -0.01 -0.01 -0.18 0.05 0.00 -0.04 0.10 0.17 21 6 0.00 0.01 0.01 0.01 -0.07 -0.05 -0.01 -0.05 -0.03 22 1 0.01 0.01 -0.04 -0.06 -0.06 0.34 -0.01 -0.04 0.25 23 1 -0.01 -0.02 0.01 0.06 0.17 -0.14 0.05 0.12 -0.03 24 1 0.00 -0.02 0.03 0.01 0.15 -0.16 0.04 0.13 -0.17 25 6 -0.01 -0.01 0.00 0.03 0.02 0.04 0.01 0.02 0.06 26 1 0.03 -0.01 -0.01 -0.16 0.05 -0.02 -0.12 0.04 -0.06 27 1 -0.02 0.02 0.01 0.21 -0.18 -0.12 0.22 -0.13 -0.15 28 1 0.00 0.02 0.01 -0.17 -0.03 -0.03 -0.26 0.07 0.00 29 8 -0.01 -0.01 -0.01 0.02 -0.04 0.00 -0.02 -0.01 -0.01 30 1 -0.10 0.38 -0.01 0.00 0.01 0.00 0.02 -0.01 0.01 31 6 0.02 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 -0.10 0.31 0.01 0.00 0.00 0.01 0.00 -0.03 33 8 0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.15 0.07 -0.02 -0.01 -0.02 -0.01 0.02 0.02 0.01 35 6 -0.04 0.04 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.54 0.21 0.05 0.00 0.00 0.00 -0.04 0.01 0.01 37 1 0.41 -0.20 0.21 0.00 0.00 0.00 0.03 -0.02 0.01 38 1 -0.13 0.04 0.22 0.00 0.00 0.00 -0.02 0.01 0.02 46 47 48 A A A Frequencies -- 1022.1910 1057.2418 1065.4712 Red. masses -- 1.4560 1.5093 1.5683 Frc consts -- 0.8964 0.9940 1.0490 IR Inten -- 3.4186 49.7241 12.2423 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.11 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 2 6 0.02 -0.03 -0.02 0.00 0.00 0.01 -0.04 -0.02 0.03 3 6 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.05 -0.01 0.07 4 1 -0.01 -0.15 0.00 0.01 -0.01 0.01 0.23 0.00 0.17 5 1 0.07 0.15 -0.04 -0.01 0.00 -0.02 -0.11 -0.06 -0.17 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.08 7 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.13 -0.01 0.10 8 1 0.09 -0.20 0.01 0.02 0.00 0.00 0.20 0.11 0.02 9 6 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 10 1 0.05 0.08 0.14 0.00 0.01 0.03 0.01 0.04 0.11 11 1 0.03 0.03 0.23 0.01 0.00 0.01 0.04 0.00 0.09 12 1 0.18 -0.04 -0.28 0.02 -0.01 -0.03 0.11 -0.04 -0.20 13 6 0.05 -0.01 0.01 0.01 0.00 0.00 0.08 -0.01 -0.03 14 1 -0.12 -0.20 0.05 -0.02 -0.03 0.03 -0.13 -0.23 0.13 15 1 0.01 0.20 -0.07 0.01 0.03 -0.02 -0.07 0.17 0.02 16 1 -0.08 0.05 -0.04 0.00 0.02 0.00 -0.01 0.30 -0.09 17 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 18 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.08 19 1 0.16 -0.07 0.04 0.01 0.01 0.01 0.17 0.16 0.17 20 1 -0.13 0.04 -0.01 -0.02 0.00 -0.02 -0.05 -0.05 -0.16 21 6 0.06 0.04 0.02 0.00 0.00 0.00 -0.04 -0.02 -0.03 22 1 -0.08 0.03 -0.22 0.00 0.00 0.01 0.03 -0.02 0.14 23 1 -0.06 -0.05 -0.22 0.00 0.00 0.01 0.03 0.04 0.10 24 1 -0.13 -0.17 0.34 0.00 0.01 -0.02 0.07 0.11 -0.22 25 6 -0.04 -0.06 -0.04 0.00 0.00 0.00 0.05 0.05 -0.04 26 1 0.29 -0.11 -0.02 -0.03 0.01 0.02 -0.24 0.09 0.12 27 1 -0.23 0.21 0.12 0.01 -0.01 -0.01 0.03 -0.15 0.04 28 1 0.12 0.07 0.05 0.02 -0.02 0.00 0.19 -0.22 -0.08 29 8 0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.01 0.01 30 1 0.02 -0.05 0.00 -0.01 -0.02 0.00 0.07 -0.01 0.01 31 6 0.00 0.00 0.00 -0.09 0.10 0.00 -0.01 -0.01 0.02 32 1 0.01 0.00 -0.02 0.04 0.11 0.13 0.04 0.00 -0.09 33 8 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 -0.01 34 1 0.00 0.01 0.01 -0.26 -0.45 -0.39 0.04 0.05 0.04 35 6 0.00 0.00 0.01 0.04 -0.14 -0.04 0.00 0.02 -0.01 36 1 0.02 -0.01 0.00 -0.17 0.24 -0.05 -0.04 -0.02 0.02 37 1 -0.02 0.01 -0.01 0.12 0.15 0.13 0.04 -0.04 0.01 38 1 0.00 0.00 -0.01 0.50 -0.21 0.21 -0.07 0.03 0.02 49 50 51 A A A Frequencies -- 1072.7649 1105.2578 1136.1490 Red. masses -- 1.7254 1.4885 2.0235 Frc consts -- 1.1699 1.0713 1.5389 IR Inten -- 3.4189 6.7993 53.3207 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 2 6 -0.01 0.01 0.01 -0.07 -0.01 0.07 -0.03 0.12 -0.09 3 6 -0.04 -0.12 0.00 0.01 0.02 0.01 0.04 0.06 0.00 4 1 -0.11 -0.18 -0.03 0.21 0.27 0.11 -0.09 -0.05 -0.07 5 1 -0.18 -0.29 -0.04 -0.10 -0.13 -0.03 -0.10 -0.12 -0.07 6 6 -0.06 0.15 0.00 0.01 -0.03 0.00 0.03 -0.07 0.00 7 1 -0.19 0.54 -0.02 0.05 -0.14 0.00 -0.13 0.36 -0.01 8 1 -0.14 0.34 -0.01 -0.09 0.23 -0.01 0.12 -0.33 0.01 9 6 0.02 0.00 0.00 0.02 -0.03 -0.03 0.02 -0.07 0.05 10 1 -0.01 -0.02 -0.06 0.05 0.00 -0.12 0.11 0.01 -0.27 11 1 -0.02 0.00 -0.06 -0.04 0.03 0.04 -0.20 0.13 0.21 12 1 -0.05 0.01 0.08 0.00 0.03 -0.04 -0.07 0.18 0.05 13 6 0.03 0.00 0.02 0.06 -0.02 -0.06 0.01 -0.05 0.02 14 1 -0.06 -0.10 0.00 -0.09 -0.18 0.16 -0.08 -0.15 0.03 15 1 0.03 0.15 -0.06 -0.11 0.06 0.09 -0.04 0.04 0.01 16 1 -0.07 -0.02 -0.01 0.05 0.37 -0.09 -0.09 -0.01 -0.02 17 6 0.01 0.01 -0.01 0.06 0.03 -0.06 -0.06 0.12 0.09 18 6 0.12 -0.06 -0.01 -0.02 0.01 -0.02 -0.08 0.01 0.00 19 1 0.18 -0.08 0.01 -0.35 0.05 -0.14 0.09 0.03 0.07 20 1 0.34 -0.10 0.08 0.17 -0.02 0.05 0.16 -0.03 0.07 21 6 -0.01 -0.01 0.00 0.01 -0.03 0.03 0.03 -0.07 -0.05 22 1 0.01 -0.01 0.04 -0.03 -0.03 0.09 -0.09 -0.06 0.27 23 1 0.01 0.01 0.04 0.01 0.04 -0.05 0.07 0.22 -0.22 24 1 0.02 0.02 -0.04 -0.03 0.01 0.05 -0.07 0.18 -0.07 25 6 -0.03 -0.03 -0.02 -0.04 -0.05 0.07 0.03 -0.05 -0.01 26 1 0.15 -0.06 -0.02 0.20 -0.08 -0.17 0.17 -0.07 -0.04 27 1 -0.13 0.13 0.05 0.07 0.11 -0.11 0.01 0.07 -0.02 28 1 0.04 0.06 0.03 -0.29 0.25 0.09 0.05 0.07 0.03 29 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1179.9035 1197.6615 1227.3028 Red. masses -- 2.1338 2.2954 2.2992 Frc consts -- 1.7503 1.9399 2.0404 IR Inten -- 21.2834 7.5881 49.9796 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.01 0.07 0.03 0.04 0.07 0.02 -0.01 2 6 0.08 -0.14 -0.02 0.07 0.05 -0.10 -0.02 -0.09 0.13 3 6 -0.08 0.01 0.03 -0.04 0.00 0.07 -0.01 0.01 -0.06 4 1 0.09 -0.15 0.07 0.03 -0.18 0.07 -0.01 0.10 -0.05 5 1 0.02 0.16 -0.12 -0.01 0.06 -0.14 -0.01 -0.01 0.04 6 6 0.08 0.03 -0.04 0.03 0.01 -0.09 0.01 0.01 0.07 7 1 0.05 -0.01 0.02 -0.11 -0.03 0.07 0.12 0.03 -0.05 8 1 0.09 0.07 -0.02 0.20 0.07 0.00 -0.15 -0.05 -0.02 9 6 -0.03 0.07 -0.01 -0.03 -0.02 0.03 0.00 0.04 -0.04 10 1 -0.13 -0.01 0.26 0.04 0.05 0.03 -0.06 -0.01 0.12 11 1 0.17 -0.11 -0.14 -0.03 0.03 0.13 0.11 -0.06 -0.12 12 1 0.05 -0.17 0.00 0.02 0.03 -0.05 0.03 -0.11 -0.03 13 6 -0.04 0.06 0.02 -0.02 -0.01 0.04 0.00 0.02 -0.04 14 1 0.10 0.20 -0.13 -0.01 -0.01 -0.04 0.04 0.07 0.07 15 1 0.11 -0.07 -0.08 0.04 -0.01 -0.04 -0.01 -0.01 0.00 16 1 0.04 -0.20 0.07 -0.05 -0.17 0.04 0.12 0.13 0.00 17 6 -0.03 0.15 -0.03 0.10 0.00 -0.10 -0.10 0.06 0.10 18 6 -0.05 -0.06 0.03 -0.04 -0.02 0.07 0.00 -0.02 -0.06 19 1 -0.07 0.17 0.04 -0.09 0.17 0.06 0.11 -0.09 -0.02 20 1 0.14 -0.11 -0.11 0.03 -0.06 -0.14 0.00 0.00 0.06 21 6 0.02 -0.07 0.00 -0.04 -0.01 0.02 0.03 -0.03 -0.03 22 1 -0.10 -0.06 0.24 0.06 -0.01 0.03 -0.08 -0.02 0.10 23 1 0.05 0.17 -0.14 0.00 -0.03 0.14 0.04 0.11 -0.15 24 1 -0.07 0.14 0.00 0.04 -0.01 -0.05 -0.05 0.09 0.00 25 6 0.01 -0.07 0.03 -0.03 0.00 0.04 0.03 -0.02 -0.03 26 1 0.22 -0.10 -0.14 -0.02 0.00 -0.06 0.06 -0.02 0.04 27 1 0.08 0.11 -0.09 0.02 0.05 -0.04 0.00 -0.02 0.01 28 1 -0.14 0.18 0.07 -0.15 0.10 0.03 0.14 -0.04 -0.01 29 8 0.01 0.00 0.00 -0.07 -0.03 -0.02 -0.05 -0.02 0.00 30 1 0.01 -0.06 0.01 -0.01 0.13 -0.09 0.03 0.08 -0.09 31 6 -0.05 -0.01 0.03 0.13 0.03 -0.04 0.13 0.02 0.02 32 1 0.05 0.02 -0.26 0.02 -0.04 0.64 0.35 -0.03 0.57 33 8 0.01 0.01 0.00 -0.05 -0.03 -0.03 -0.07 -0.03 -0.05 34 1 0.02 0.04 0.05 -0.10 -0.12 -0.11 -0.16 -0.21 -0.22 35 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.04 0.04 0.02 36 1 -0.07 -0.03 0.03 0.11 0.09 -0.06 0.05 0.04 -0.02 37 1 0.09 -0.05 0.03 -0.16 0.08 -0.04 -0.06 0.01 -0.02 38 1 -0.06 0.01 0.06 0.08 -0.01 -0.14 -0.06 0.04 -0.10 55 56 57 A A A Frequencies -- 1237.7820 1255.4693 1257.3962 Red. masses -- 2.0463 1.5810 2.3629 Frc consts -- 1.8472 1.4683 2.2011 IR Inten -- 5.0836 12.1043 52.4951 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 -0.01 0.02 0.00 -0.09 -0.03 -0.04 2 6 -0.16 -0.11 -0.01 0.03 -0.05 0.10 -0.12 -0.05 -0.12 3 6 0.04 0.00 -0.03 0.01 0.06 -0.07 0.04 0.00 0.04 4 1 -0.10 0.03 -0.08 -0.12 -0.06 -0.13 0.07 0.08 0.06 5 1 0.23 0.23 0.18 -0.19 -0.20 -0.08 0.10 0.08 0.05 6 6 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.01 7 1 -0.06 0.20 -0.01 -0.19 0.52 -0.02 -0.02 0.01 0.01 8 1 0.12 -0.36 0.01 0.19 -0.49 0.01 0.05 0.01 0.02 9 6 0.06 0.04 0.01 -0.01 0.01 -0.02 0.04 0.02 0.04 10 1 -0.11 -0.11 -0.06 0.00 0.02 0.03 -0.08 -0.09 -0.10 11 1 -0.02 -0.03 -0.26 0.07 -0.04 -0.04 -0.07 0.01 -0.14 12 1 -0.09 -0.02 0.20 0.05 -0.05 -0.06 -0.08 0.01 0.18 13 6 0.05 0.03 0.02 -0.02 0.01 -0.04 0.04 0.02 0.05 14 1 -0.03 -0.06 -0.04 0.05 0.09 0.05 -0.08 -0.12 -0.07 15 1 0.03 0.20 -0.08 -0.02 -0.09 0.04 0.09 0.17 -0.12 16 1 -0.09 0.02 -0.04 0.12 0.09 0.01 -0.13 -0.10 -0.01 17 6 0.17 0.04 0.03 0.02 -0.07 -0.10 -0.10 -0.05 -0.12 18 6 -0.03 -0.03 0.02 -0.05 0.04 0.06 0.02 0.03 0.04 19 1 0.07 0.08 0.07 0.10 0.05 0.12 0.10 0.00 0.06 20 1 -0.32 0.01 -0.18 0.29 -0.03 0.10 0.12 0.01 0.06 21 6 -0.07 -0.02 -0.02 0.00 0.02 0.02 0.04 0.02 0.04 22 1 0.13 -0.01 0.10 0.00 0.01 -0.03 -0.10 0.01 -0.10 23 1 0.04 0.03 0.22 -0.03 -0.08 0.05 -0.04 -0.06 -0.11 24 1 0.06 0.05 -0.19 0.00 -0.07 0.06 -0.05 -0.05 0.16 25 6 -0.06 -0.02 -0.02 0.01 0.02 0.04 0.04 0.01 0.05 26 1 0.09 -0.04 0.05 -0.09 0.04 -0.05 -0.12 0.04 -0.09 27 1 -0.16 0.14 0.07 0.08 -0.06 -0.04 0.16 -0.09 -0.08 28 1 0.07 0.08 0.05 -0.14 -0.01 -0.02 -0.17 -0.03 -0.03 29 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.10 0.04 0.05 30 1 0.03 -0.03 0.00 0.00 -0.02 0.00 -0.07 -0.05 -0.05 31 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 0.07 32 1 -0.02 0.01 0.02 0.01 0.00 -0.02 0.49 -0.02 0.15 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.04 34 1 0.02 0.02 0.01 0.00 0.00 -0.01 -0.18 -0.25 -0.24 35 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 36 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.05 0.03 37 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.05 -0.08 -0.01 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.15 0.07 -0.01 58 59 60 A A A Frequencies -- 1265.8850 1267.0306 1303.6514 Red. masses -- 1.8062 1.7569 3.0635 Frc consts -- 1.7053 1.6618 3.0676 IR Inten -- 28.6314 48.3234 123.5017 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.06 -0.01 -0.06 0.01 -0.02 -0.14 -0.05 -0.07 2 6 0.03 0.12 0.11 0.07 0.00 -0.04 0.07 0.04 0.03 3 6 0.01 -0.05 -0.03 -0.01 0.03 0.02 0.00 0.00 -0.01 4 1 -0.28 -0.25 -0.15 0.12 0.07 0.07 0.00 -0.02 -0.01 5 1 0.16 0.13 0.14 -0.18 -0.17 -0.15 -0.09 -0.12 -0.02 6 6 -0.03 0.06 -0.01 0.01 -0.05 -0.01 -0.02 -0.01 0.00 7 1 0.06 -0.23 0.01 -0.08 0.14 0.00 -0.04 0.00 0.01 8 1 0.06 -0.12 0.00 -0.03 0.10 -0.01 -0.01 -0.02 0.00 9 6 -0.01 -0.04 -0.02 -0.02 0.00 0.01 -0.02 -0.01 0.00 10 1 0.10 0.06 -0.04 0.01 0.03 0.03 0.05 0.04 -0.02 11 1 -0.02 0.03 0.09 0.02 0.00 0.06 0.03 -0.01 0.05 12 1 0.03 0.08 -0.11 0.03 -0.02 -0.04 0.05 0.00 -0.09 13 6 -0.01 -0.03 -0.04 -0.03 0.00 0.01 -0.02 0.00 -0.01 14 1 0.01 0.00 0.12 -0.01 0.02 0.00 0.01 0.03 0.01 15 1 -0.08 -0.08 0.08 0.05 -0.09 -0.03 -0.02 -0.12 0.06 16 1 0.08 0.10 0.00 0.06 -0.08 0.04 0.04 -0.03 0.02 17 6 0.04 0.07 -0.07 0.12 -0.04 0.12 0.08 0.02 0.02 18 6 0.02 -0.05 0.03 -0.02 0.02 -0.03 0.01 0.00 0.00 19 1 0.23 0.04 0.11 -0.32 0.00 -0.14 -0.02 0.01 -0.01 20 1 -0.33 0.01 -0.20 0.09 0.01 0.07 -0.15 0.03 -0.04 21 6 -0.01 -0.02 0.02 -0.04 0.02 -0.03 -0.02 0.00 0.00 22 1 0.01 -0.02 0.04 0.12 0.02 -0.01 0.06 0.00 -0.02 23 1 0.01 0.03 0.05 0.01 -0.01 0.12 0.01 0.03 0.04 24 1 0.00 0.05 -0.03 0.08 -0.03 -0.13 0.04 0.03 -0.09 25 6 -0.01 -0.02 0.02 -0.04 0.00 -0.04 -0.02 -0.02 -0.01 26 1 0.03 -0.02 -0.06 0.04 -0.01 0.12 0.00 -0.02 0.05 27 1 0.01 0.09 -0.04 -0.17 0.05 0.11 -0.09 0.09 0.05 28 1 -0.07 0.09 0.04 0.13 0.00 0.01 0.00 0.08 0.03 29 8 0.01 0.02 0.00 0.02 0.00 0.00 0.09 0.04 0.05 30 1 -0.06 -0.06 0.02 -0.08 -0.07 0.02 -0.16 -0.10 -0.06 31 6 -0.02 -0.06 0.02 -0.02 -0.07 0.03 0.06 0.17 0.17 32 1 0.30 -0.05 -0.07 0.40 -0.06 -0.05 0.22 0.18 0.15 33 8 0.00 0.03 0.01 0.00 0.04 0.00 -0.08 -0.14 -0.12 34 1 -0.15 -0.23 -0.21 -0.21 -0.31 -0.28 0.23 0.43 0.34 35 6 0.02 0.05 0.00 0.02 0.06 0.00 -0.02 -0.05 -0.06 36 1 -0.03 -0.09 0.06 -0.03 -0.12 0.07 -0.01 0.12 -0.10 37 1 0.02 -0.10 -0.05 0.02 -0.12 -0.06 0.21 0.15 0.21 38 1 -0.16 0.07 -0.02 -0.21 0.10 -0.02 0.11 -0.07 0.22 61 62 63 A A A Frequencies -- 1324.0995 1373.1697 1387.7203 Red. masses -- 1.2554 1.4171 1.4634 Frc consts -- 1.2968 1.5743 1.6604 IR Inten -- 7.9085 0.1236 7.5336 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.04 0.03 0.05 0.01 0.02 0.02 0.03 0.05 -0.01 3 6 -0.02 -0.03 0.01 -0.06 -0.02 -0.03 -0.07 -0.09 -0.04 4 1 -0.27 -0.36 -0.12 0.04 0.08 0.02 0.28 0.37 0.14 5 1 0.29 0.38 0.13 0.21 0.33 0.05 0.22 0.29 0.11 6 6 0.06 0.02 -0.06 0.05 -0.14 0.00 0.04 0.01 0.04 7 1 0.03 -0.02 -0.01 -0.23 0.59 -0.01 0.08 0.07 -0.03 8 1 0.15 0.06 -0.02 -0.12 0.34 -0.01 -0.08 -0.01 -0.02 9 6 0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 10 1 0.01 -0.01 -0.03 0.02 0.01 0.09 0.06 0.05 0.12 11 1 -0.03 0.01 -0.03 0.00 0.04 0.08 0.00 0.04 0.11 12 1 -0.01 0.04 0.01 -0.06 0.02 0.04 -0.09 0.07 0.05 13 6 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 14 1 0.01 0.00 0.04 0.04 0.05 0.02 0.03 0.03 0.00 15 1 -0.05 0.05 0.03 -0.02 0.04 -0.01 0.00 0.04 -0.03 16 1 -0.02 0.05 -0.02 0.03 0.04 0.01 0.01 0.03 0.01 17 6 -0.01 -0.04 0.06 -0.03 0.01 -0.02 0.05 -0.01 -0.01 18 6 -0.04 0.01 0.00 0.07 0.02 0.03 -0.10 0.02 -0.04 19 1 -0.42 0.08 -0.14 -0.14 0.03 -0.04 0.42 -0.05 0.15 20 1 0.47 -0.10 0.13 -0.37 0.11 -0.08 0.28 -0.04 0.14 21 6 0.01 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.04 22 1 0.00 0.01 -0.02 -0.02 -0.01 -0.13 0.04 0.02 0.22 23 1 -0.01 -0.03 -0.02 -0.03 0.04 -0.12 0.04 -0.08 0.19 24 1 0.01 -0.04 0.01 0.05 0.08 -0.07 -0.07 -0.16 0.13 25 6 0.00 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 26 1 0.00 0.01 0.05 -0.06 0.01 -0.03 -0.01 0.00 0.00 27 1 -0.02 -0.06 0.04 0.00 0.03 0.01 0.01 0.00 -0.02 28 1 0.03 -0.05 -0.02 -0.05 0.01 -0.01 0.00 0.01 0.01 29 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 31 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.03 0.01 0.01 0.00 0.00 0.00 0.07 0.00 0.01 33 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.10 -0.07 -0.03 37 1 0.01 0.01 0.02 0.00 -0.01 0.00 0.10 -0.12 0.06 38 1 0.00 0.00 0.02 0.01 0.00 -0.01 0.13 -0.01 -0.02 64 65 66 A A A Frequencies -- 1389.7974 1390.6053 1392.5873 Red. masses -- 1.2647 1.3286 1.2231 Frc consts -- 1.4392 1.5137 1.3975 IR Inten -- 13.2144 0.9624 0.7562 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.03 0.02 0.06 0.02 0.01 0.02 0.01 4 1 0.16 0.30 0.08 -0.15 -0.32 -0.08 -0.07 -0.08 -0.03 5 1 0.07 0.07 0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.03 6 6 -0.01 0.05 0.01 0.03 -0.08 0.01 0.00 -0.03 -0.01 7 1 0.01 0.05 -0.01 0.02 -0.02 0.00 -0.03 0.04 -0.01 8 1 0.10 -0.29 0.01 -0.18 0.45 -0.02 -0.02 0.13 0.01 9 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.06 10 1 0.03 0.03 0.03 -0.02 -0.02 -0.01 0.03 0.03 -0.30 11 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.06 -0.15 -0.23 12 1 -0.02 0.03 0.00 -0.01 -0.02 0.02 0.20 -0.04 -0.20 13 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 14 1 0.02 0.02 -0.01 -0.04 -0.03 0.02 0.12 0.13 -0.06 15 1 0.00 0.03 -0.03 -0.02 -0.04 0.05 0.00 0.14 -0.10 16 1 0.01 0.02 0.01 -0.02 -0.05 -0.01 0.02 0.16 0.01 17 6 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.02 0.01 0.00 18 6 0.03 -0.02 0.02 -0.07 0.03 -0.04 0.03 0.00 0.00 19 1 -0.20 0.09 -0.06 0.43 -0.14 0.13 -0.06 0.02 -0.02 20 1 -0.01 -0.01 0.01 0.07 0.01 0.04 -0.11 0.03 -0.02 21 6 0.01 0.01 -0.02 -0.01 0.01 -0.02 0.02 0.03 -0.07 22 1 -0.03 0.01 0.07 0.04 0.01 0.11 -0.10 0.02 0.35 23 1 0.02 -0.04 0.06 0.01 -0.03 0.09 0.06 -0.17 0.27 24 1 -0.06 -0.03 0.08 -0.02 -0.08 0.04 -0.17 -0.17 0.25 25 6 0.03 -0.01 -0.01 -0.01 0.01 0.01 0.05 -0.03 -0.02 26 1 -0.09 0.01 0.04 0.03 0.00 -0.01 -0.27 0.03 0.09 27 1 -0.07 0.04 0.09 0.02 -0.02 -0.02 -0.13 0.16 0.13 28 1 -0.10 0.06 -0.02 0.00 -0.01 0.00 -0.17 0.18 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 0.00 -0.04 -0.02 -0.01 -0.03 0.02 -0.01 0.01 31 6 0.03 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 32 1 -0.11 0.01 -0.04 -0.08 0.01 -0.03 0.02 0.00 0.00 33 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 34 1 -0.03 -0.03 -0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.01 35 6 0.08 -0.05 0.00 0.06 -0.04 0.00 -0.01 0.01 0.00 36 1 -0.32 0.18 0.11 -0.23 0.13 0.08 0.05 -0.03 -0.02 37 1 -0.28 0.38 -0.17 -0.20 0.28 -0.13 0.05 -0.07 0.03 38 1 -0.44 0.03 0.11 -0.32 0.02 0.08 0.08 -0.01 -0.02 67 68 69 A A A Frequencies -- 1399.3736 1415.6165 1418.7639 Red. masses -- 1.2387 1.2223 1.2294 Frc consts -- 1.4292 1.4431 1.4580 IR Inten -- 21.1233 10.3363 22.5625 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 2 6 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 3 6 0.01 0.02 0.00 0.00 0.01 0.00 0.03 0.04 0.01 4 1 -0.04 -0.08 -0.03 0.02 -0.05 0.01 -0.04 -0.15 -0.03 5 1 -0.04 -0.05 0.00 -0.02 -0.03 0.03 -0.10 -0.14 0.01 6 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 7 1 0.02 0.01 -0.04 0.04 -0.11 0.02 0.02 -0.05 -0.03 8 1 0.05 0.01 0.02 -0.04 0.00 -0.02 0.06 0.02 0.03 9 6 0.03 -0.01 -0.07 0.01 0.00 -0.02 0.03 -0.01 -0.07 10 1 -0.02 -0.03 0.32 -0.02 -0.02 0.08 0.00 -0.01 0.36 11 1 -0.05 0.16 0.24 -0.02 0.04 0.06 -0.04 0.16 0.26 12 1 -0.23 0.03 0.23 -0.05 0.00 0.06 -0.28 0.06 0.27 13 6 0.03 0.07 -0.03 -0.01 -0.04 0.02 -0.03 -0.08 0.03 14 1 -0.24 -0.24 0.11 0.13 0.13 -0.06 0.27 0.27 -0.13 15 1 0.00 -0.28 0.21 0.00 0.16 -0.11 0.00 0.31 -0.23 16 1 -0.05 -0.30 -0.02 0.03 0.16 0.01 0.05 0.32 0.02 17 6 -0.02 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 18 6 0.02 -0.01 0.01 -0.05 0.01 -0.02 0.02 -0.01 0.01 19 1 -0.08 0.02 -0.03 0.16 -0.10 0.04 -0.08 0.01 -0.03 20 1 -0.05 0.01 -0.02 0.17 -0.04 -0.01 -0.07 0.01 -0.03 21 6 0.01 0.01 -0.04 -0.02 -0.02 0.06 0.00 0.01 -0.03 22 1 -0.02 0.01 0.19 0.05 -0.02 -0.30 0.02 0.01 0.14 23 1 0.04 -0.07 0.15 -0.06 0.13 -0.23 0.03 -0.04 0.11 24 1 -0.10 -0.10 0.15 0.16 0.16 -0.23 -0.07 -0.09 0.12 25 6 0.05 -0.03 -0.02 0.08 -0.05 -0.03 -0.02 0.01 0.01 26 1 -0.26 0.03 0.09 -0.42 0.04 0.15 0.11 -0.01 -0.04 27 1 -0.13 0.16 0.13 -0.21 0.26 0.21 0.05 -0.06 -0.05 28 1 -0.17 0.17 -0.01 -0.27 0.28 -0.01 0.06 -0.07 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 0.01 0.02 0.05 0.00 0.02 -0.08 -0.05 -0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 32 1 -0.01 0.00 -0.01 -0.04 -0.01 -0.01 0.09 0.01 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.02 35 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 36 1 0.06 -0.01 -0.03 0.00 0.02 0.00 -0.01 -0.04 0.02 37 1 0.05 -0.06 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 38 1 0.07 -0.01 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.06 70 71 72 A A A Frequencies -- 1442.2823 1459.2060 1466.2903 Red. masses -- 1.1147 1.0806 1.0930 Frc consts -- 1.3661 1.3557 1.3845 IR Inten -- 26.8832 11.0684 46.6360 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.05 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 0.00 5 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 11 1 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.02 0.02 12 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 14 1 -0.02 -0.02 -0.02 0.02 0.02 0.00 0.01 0.01 0.03 15 1 0.00 -0.04 0.03 -0.01 0.03 -0.01 0.02 0.03 -0.06 16 1 -0.03 -0.01 -0.01 0.01 0.02 0.00 0.06 0.01 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.06 0.00 0.00 23 1 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.05 0.03 24 1 0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.02 0.03 0.01 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 26 1 -0.05 0.01 0.00 0.02 0.00 -0.02 0.03 -0.01 0.06 27 1 0.00 0.04 -0.01 0.01 0.00 -0.02 0.05 -0.03 -0.06 28 1 0.02 0.02 0.01 0.04 -0.02 0.01 0.07 0.04 0.04 29 8 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.00 -0.04 30 1 -0.13 -0.06 -0.19 -0.07 -0.03 -0.16 0.58 0.23 0.69 31 6 -0.05 0.04 -0.03 0.02 0.00 0.04 0.00 0.01 0.01 32 1 0.19 0.04 0.16 -0.14 0.01 -0.15 0.02 0.01 0.06 33 8 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 34 1 0.09 0.13 0.14 -0.03 -0.04 -0.04 0.00 0.01 0.00 35 6 0.05 0.02 0.02 0.01 -0.03 0.05 0.01 0.00 0.01 36 1 -0.47 -0.15 0.28 -0.09 0.59 -0.11 -0.16 0.07 0.07 37 1 -0.28 -0.36 -0.41 0.09 -0.30 0.02 -0.09 -0.10 -0.11 38 1 0.32 -0.03 -0.11 -0.04 0.00 -0.66 0.06 -0.01 -0.12 73 74 75 A A A Frequencies -- 1472.3976 1478.1531 1479.7837 Red. masses -- 1.0593 1.0724 1.0620 Frc consts -- 1.3531 1.3806 1.3702 IR Inten -- 1.1770 0.3689 2.6512 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 6 0.01 -0.01 0.02 -0.01 0.03 -0.03 0.01 -0.01 0.01 4 1 -0.15 0.10 -0.03 0.24 -0.23 0.04 -0.13 0.08 -0.03 5 1 0.02 0.04 -0.18 -0.03 -0.08 0.32 0.01 0.03 -0.15 6 6 0.01 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 0.00 7 1 -0.04 -0.03 0.05 -0.20 -0.06 0.25 -0.04 -0.02 0.06 8 1 -0.05 -0.01 -0.03 -0.25 -0.12 -0.15 -0.05 -0.03 -0.03 9 6 0.02 0.02 0.00 -0.01 -0.03 0.01 -0.02 0.01 -0.02 10 1 -0.22 -0.19 -0.04 0.22 0.19 0.14 0.11 0.11 -0.13 11 1 -0.14 0.12 0.07 0.02 -0.12 -0.20 0.29 -0.08 0.18 12 1 0.11 -0.16 -0.05 -0.09 0.34 -0.04 -0.10 -0.20 0.18 13 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.02 0.00 0.00 14 1 0.03 0.03 0.11 -0.07 -0.08 -0.17 0.06 0.06 -0.08 15 1 -0.03 0.07 -0.02 0.11 -0.13 -0.03 -0.10 0.02 0.12 16 1 0.07 -0.05 0.03 -0.03 0.10 -0.01 -0.18 0.01 -0.07 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 18 6 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.01 19 1 0.02 0.28 0.02 -0.03 0.12 -0.01 0.04 0.21 0.03 20 1 -0.07 0.04 0.27 -0.04 0.02 0.10 -0.06 0.03 0.19 21 6 -0.04 0.01 0.00 -0.01 0.01 0.01 0.00 0.03 0.02 22 1 0.44 0.01 0.11 0.11 0.01 0.13 -0.13 0.02 0.20 23 1 0.01 0.24 -0.16 -0.07 -0.02 -0.15 -0.19 -0.29 -0.23 24 1 0.08 -0.34 0.06 0.14 -0.21 -0.04 0.27 -0.18 -0.18 25 6 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 26 1 -0.10 0.02 -0.26 -0.06 0.01 -0.13 0.00 -0.01 0.21 27 1 -0.04 0.19 0.02 -0.01 0.11 -0.01 0.09 -0.06 -0.11 28 1 -0.01 -0.17 -0.05 0.02 -0.08 -0.02 0.10 0.20 0.09 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.01 0.06 0.03 0.01 0.04 -0.01 -0.01 -0.02 31 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 32 1 0.02 0.00 0.02 0.06 0.00 0.04 -0.07 0.00 -0.06 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.03 -0.04 -0.04 35 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 36 1 -0.01 -0.01 0.01 0.03 0.04 -0.02 -0.02 -0.04 0.01 37 1 -0.01 0.01 -0.01 0.02 0.02 0.02 -0.02 -0.01 -0.01 38 1 0.00 0.00 0.01 -0.05 0.01 -0.02 0.04 0.00 0.03 76 77 78 A A A Frequencies -- 1485.7450 1486.7189 1491.5864 Red. masses -- 1.1298 1.0791 1.2890 Frc consts -- 1.4694 1.4052 1.6896 IR Inten -- 25.7233 10.5925 18.4776 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.01 0.01 -0.01 4 1 0.03 -0.03 0.01 -0.29 0.17 -0.07 0.13 -0.11 0.02 5 1 -0.01 -0.02 0.03 0.02 0.06 -0.34 -0.03 -0.05 0.15 6 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.10 -0.03 0.12 0.00 -0.03 0.01 0.03 0.00 -0.04 8 1 -0.13 -0.05 -0.07 -0.03 0.05 -0.01 0.04 0.02 0.02 9 6 0.02 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 10 1 -0.13 -0.13 0.16 0.13 0.11 0.18 0.12 0.11 -0.01 11 1 -0.30 0.11 -0.14 -0.07 -0.05 -0.17 0.14 -0.08 0.00 12 1 0.08 0.19 -0.15 -0.07 0.31 -0.04 -0.07 0.03 0.05 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 14 1 -0.01 0.00 0.25 -0.08 -0.07 0.00 0.10 0.10 0.02 15 1 0.04 0.11 -0.14 0.14 -0.05 -0.15 -0.15 0.09 0.13 16 1 0.26 -0.10 0.10 0.16 0.05 0.06 -0.14 -0.05 -0.05 17 6 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.01 18 6 0.01 0.00 0.01 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 19 1 -0.01 -0.02 0.00 0.10 0.37 0.05 0.00 0.18 0.01 20 1 -0.01 0.00 -0.03 -0.07 0.05 0.37 -0.03 0.02 0.18 21 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.01 22 1 0.05 0.01 0.09 -0.23 -0.01 -0.14 0.00 -0.01 -0.14 23 1 -0.04 -0.03 -0.06 0.03 -0.08 0.12 0.11 0.13 0.15 24 1 0.06 -0.13 0.00 -0.08 0.25 -0.03 -0.16 0.16 0.08 25 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 26 1 0.07 -0.03 0.36 0.01 0.00 0.00 -0.07 0.02 -0.26 27 1 0.10 -0.21 -0.09 -0.04 -0.02 0.05 -0.03 0.17 0.00 28 1 0.06 0.28 0.10 -0.05 -0.02 -0.02 0.03 -0.20 -0.04 29 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 30 1 -0.06 -0.02 -0.10 -0.02 -0.01 -0.02 0.03 0.01 -0.05 31 6 0.07 -0.01 0.04 -0.01 0.00 -0.01 0.12 -0.02 0.06 32 1 -0.25 0.01 -0.17 0.02 0.00 0.02 -0.37 0.01 -0.24 33 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 34 1 -0.06 -0.07 -0.06 0.02 0.03 0.02 -0.12 -0.15 -0.14 35 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.02 36 1 -0.08 -0.12 0.05 0.01 0.02 -0.01 -0.13 -0.19 0.08 37 1 -0.06 -0.05 -0.06 0.01 0.00 0.01 -0.10 -0.08 -0.10 38 1 0.16 -0.02 0.07 -0.01 0.00 -0.01 0.25 -0.03 0.12 79 80 81 A A A Frequencies -- 1495.2876 1496.0784 1498.0015 Red. masses -- 1.0902 1.0659 1.0753 Frc consts -- 1.4361 1.4056 1.4217 IR Inten -- 20.5628 6.9919 1.2079 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 3 6 -0.01 0.02 -0.02 0.01 0.00 0.01 -0.02 0.02 -0.03 4 1 0.20 -0.15 0.04 -0.02 0.04 0.00 0.25 -0.18 0.06 5 1 -0.03 -0.06 0.24 -0.01 -0.01 -0.05 -0.03 -0.06 0.31 6 6 0.02 0.00 -0.01 0.02 0.01 0.00 -0.04 -0.01 0.00 7 1 -0.11 -0.03 0.12 -0.12 -0.06 0.17 0.20 0.06 -0.26 8 1 -0.14 -0.05 -0.08 -0.18 -0.08 -0.10 0.28 0.10 0.16 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.13 -0.11 -0.06 0.01 0.01 0.05 -0.15 -0.13 -0.05 11 1 -0.05 0.07 0.07 -0.03 0.00 -0.03 -0.11 0.09 0.03 12 1 0.07 -0.13 -0.01 -0.02 0.07 0.00 0.09 -0.10 -0.05 13 6 0.02 -0.01 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.00 14 1 0.11 0.12 0.07 0.14 0.16 0.45 -0.07 -0.07 0.09 15 1 -0.21 0.10 0.19 -0.25 0.30 0.09 0.12 -0.02 -0.14 16 1 -0.17 -0.11 -0.07 0.08 -0.32 0.04 0.20 0.00 0.08 17 6 0.00 -0.01 -0.02 0.01 0.00 0.02 0.01 0.00 0.01 18 6 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 19 1 0.05 0.32 0.03 -0.02 -0.12 -0.02 0.04 0.23 0.03 20 1 -0.08 0.05 0.30 0.04 -0.02 -0.11 -0.06 0.03 0.22 21 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.01 22 1 -0.03 -0.01 -0.13 -0.28 0.01 0.05 -0.25 0.01 0.06 23 1 0.08 0.08 0.14 -0.08 -0.26 0.01 -0.12 -0.27 -0.08 24 1 -0.14 0.16 0.07 0.06 0.09 -0.10 0.13 0.03 -0.14 25 6 0.00 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.01 26 1 0.15 -0.02 0.24 -0.09 0.02 -0.25 -0.10 0.01 -0.10 27 1 -0.05 -0.28 0.13 -0.02 0.21 -0.03 0.03 0.17 -0.08 28 1 -0.17 0.12 -0.03 0.06 -0.16 -0.02 0.11 -0.02 0.03 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.05 -0.02 -0.08 31 6 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 32 1 0.15 0.00 0.09 0.08 0.00 0.04 0.01 0.00 0.02 33 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.03 0.03 0.04 0.02 0.03 0.04 0.01 0.02 0.03 35 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.04 0.05 -0.02 0.02 0.03 -0.01 0.03 0.01 -0.01 37 1 0.03 0.01 0.03 0.02 0.02 0.02 0.01 0.03 0.02 38 1 -0.07 0.01 -0.04 -0.05 0.01 -0.02 -0.03 0.00 0.01 82 83 84 A A A Frequencies -- 1503.2048 1510.1644 1518.0322 Red. masses -- 1.0793 1.0503 1.0660 Frc consts -- 1.4370 1.4112 1.4474 IR Inten -- 32.0798 28.4716 19.1858 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.01 0.01 0.05 -0.06 0.01 0.01 -0.03 0.00 5 1 -0.03 -0.02 -0.01 0.01 -0.01 0.09 0.01 0.00 0.03 6 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.23 0.08 -0.29 -0.01 -0.02 0.02 -0.06 -0.01 0.06 8 1 0.32 0.13 0.19 -0.01 -0.01 -0.01 -0.06 -0.03 -0.04 9 6 -0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 10 1 0.22 0.19 0.11 0.18 0.16 -0.19 0.09 0.09 -0.09 11 1 0.04 -0.15 -0.23 0.34 -0.14 0.14 0.18 -0.07 0.07 12 1 -0.07 0.32 -0.05 -0.11 -0.17 0.18 -0.06 -0.08 0.09 13 6 0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.11 0.13 0.21 -0.11 -0.09 0.31 -0.04 -0.04 0.13 15 1 -0.21 0.17 0.15 0.15 0.08 -0.26 0.05 0.04 -0.09 16 1 -0.08 -0.20 -0.03 0.41 -0.10 0.16 0.15 -0.05 0.06 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.03 -0.01 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.03 0.04 0.01 0.01 0.01 0.00 -0.03 0.05 -0.01 20 1 -0.03 0.00 0.03 -0.01 0.00 0.00 0.02 0.01 0.06 21 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 22 1 0.24 0.00 0.03 0.09 0.00 0.01 0.13 -0.01 -0.16 23 1 -0.01 0.15 -0.14 0.01 0.07 -0.03 0.13 0.23 0.14 24 1 0.07 -0.17 0.01 0.01 -0.05 0.01 -0.18 0.09 0.13 25 6 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.02 -0.03 0.00 26 1 0.02 -0.01 0.13 0.17 -0.02 0.01 -0.26 0.02 0.13 27 1 0.02 -0.08 0.00 -0.13 -0.20 0.22 0.24 0.24 -0.37 28 1 -0.01 0.10 0.02 -0.25 -0.09 -0.11 0.40 0.25 0.21 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.01 0.00 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.05 31 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 32 1 0.09 0.00 0.05 -0.03 0.00 0.00 0.05 -0.01 0.06 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 34 1 0.01 0.02 0.03 0.01 0.02 0.03 0.03 0.03 0.04 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 36 1 0.02 0.03 -0.01 -0.01 -0.02 0.01 0.05 0.03 -0.02 37 1 0.02 0.01 0.02 -0.01 -0.02 -0.01 0.02 0.07 0.03 38 1 -0.05 0.01 -0.02 0.04 -0.01 0.00 -0.09 0.01 0.01 85 86 87 A A A Frequencies -- 1659.7758 3010.9886 3030.0401 Red. masses -- 1.6170 1.0515 1.0636 Frc consts -- 2.6246 5.6167 5.7534 IR Inten -- 886.9285 2.8635 20.8305 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.29 -0.08 0.79 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.33 -0.24 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.13 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.03 0.04 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.03 0.04 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 15 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.06 0.03 0.05 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.05 -0.02 -0.14 17 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.06 0.02 -0.16 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.11 0.02 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 1 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 29 8 0.04 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.63 0.25 -0.61 0.01 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.13 -0.05 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 33 8 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.02 0.00 0.02 -0.05 0.00 0.03 0.00 0.00 0.00 36 1 0.08 -0.04 -0.02 0.09 0.07 0.25 0.00 0.00 0.00 37 1 -0.07 0.08 0.01 0.60 0.22 -0.66 0.00 0.00 0.00 38 1 0.00 0.00 0.02 -0.05 -0.28 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3031.1713 3041.3120 3043.0828 Red. masses -- 1.0645 1.0596 1.0396 Frc consts -- 5.7627 5.7743 5.6721 IR Inten -- 30.8382 19.1361 57.1088 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 4 1 -0.05 -0.02 0.14 -0.01 0.00 0.02 -0.05 -0.01 0.13 5 1 0.04 -0.03 -0.01 0.14 -0.09 -0.02 0.09 -0.07 -0.01 6 6 0.00 0.00 0.02 0.06 0.02 -0.02 0.01 0.00 0.00 7 1 -0.04 -0.02 -0.04 -0.36 -0.15 -0.38 -0.10 -0.04 -0.11 8 1 0.09 0.03 -0.19 -0.30 -0.09 0.68 -0.05 -0.02 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 10 1 -0.01 0.01 0.00 0.06 -0.07 0.00 -0.12 0.14 -0.01 11 1 -0.01 -0.01 0.01 0.04 0.07 -0.03 -0.05 -0.10 0.04 12 1 0.01 0.00 0.01 -0.07 -0.02 -0.06 0.13 0.04 0.10 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.03 14 1 -0.02 0.01 0.00 -0.07 0.06 0.00 0.31 -0.27 0.00 15 1 0.02 0.01 0.01 0.07 0.03 0.06 -0.31 -0.15 -0.27 16 1 0.01 0.00 -0.04 0.05 -0.02 -0.14 -0.24 0.07 0.64 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.03 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.29 -0.09 0.79 -0.02 -0.01 0.04 -0.01 0.00 0.02 20 1 0.10 0.41 -0.07 0.05 0.18 -0.03 0.01 0.04 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.05 0.00 23 1 -0.04 0.02 0.01 0.05 -0.02 -0.02 0.04 -0.02 -0.01 24 1 0.04 0.02 0.04 -0.04 -0.02 -0.04 -0.04 -0.02 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.05 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 27 1 0.03 0.01 0.03 0.02 0.00 0.01 0.02 0.00 0.02 28 1 0.01 0.02 -0.05 0.01 0.01 -0.02 0.01 0.01 -0.02 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3047.3598 3050.7901 3053.5078 Red. masses -- 1.0361 1.0375 1.0369 Frc consts -- 5.6688 5.6892 5.6960 IR Inten -- 20.9450 31.5555 17.7781 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.02 0.00 -0.05 0.03 0.01 -0.10 -0.01 0.00 0.04 5 1 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.01 0.04 -0.04 -0.02 -0.04 0.00 0.00 0.00 8 1 0.02 0.01 -0.05 -0.04 -0.01 0.09 0.02 0.01 -0.05 9 6 0.01 -0.01 -0.01 0.01 -0.02 -0.04 0.00 0.01 0.01 10 1 -0.13 0.15 -0.01 -0.37 0.42 -0.03 0.13 -0.14 0.01 11 1 -0.08 -0.13 0.05 -0.16 -0.30 0.12 0.05 0.09 -0.04 12 1 0.14 0.05 0.12 0.38 0.13 0.32 -0.13 -0.04 -0.11 13 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.05 0.04 0.00 -0.07 0.06 0.00 0.02 -0.02 0.00 15 1 0.06 0.03 0.05 0.08 0.04 0.07 -0.02 -0.01 -0.02 16 1 0.04 -0.01 -0.12 0.06 -0.02 -0.17 -0.02 0.01 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.01 0.00 0.04 0.00 0.00 0.01 -0.04 -0.01 0.11 20 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 21 6 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 -0.01 0.02 22 1 0.00 0.55 0.00 0.00 -0.11 0.00 0.00 0.34 0.00 23 1 0.32 -0.12 -0.10 -0.03 0.01 0.01 0.19 -0.07 -0.06 24 1 -0.36 -0.17 -0.31 0.07 0.03 0.06 -0.23 -0.11 -0.20 25 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.01 26 1 -0.05 -0.26 -0.01 0.05 0.27 0.01 0.09 0.47 0.01 27 1 0.18 0.05 0.16 -0.19 -0.05 -0.17 -0.35 -0.09 -0.30 28 1 0.05 0.07 -0.20 -0.06 -0.07 0.21 -0.10 -0.13 0.38 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 94 95 96 A A A Frequencies -- 3074.5016 3077.7295 3083.0142 Red. masses -- 1.0959 1.1002 1.1037 Frc consts -- 6.1035 6.1405 6.1808 IR Inten -- 48.9901 36.1817 71.6194 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.01 0.05 -0.03 -0.03 -0.04 0.02 0.03 4 1 0.01 0.01 -0.03 -0.09 -0.04 0.28 0.11 0.04 -0.31 5 1 0.30 -0.22 -0.04 -0.51 0.37 0.06 0.40 -0.29 -0.05 6 6 -0.03 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.05 7 1 0.51 0.20 0.50 -0.03 -0.01 -0.03 -0.24 -0.09 -0.23 8 1 -0.15 -0.05 0.31 0.02 0.00 -0.03 0.19 0.06 -0.41 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 11 1 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 12 1 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 15 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.02 16 1 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.04 0.01 -0.02 -0.05 0.03 -0.02 -0.04 0.03 19 1 0.02 0.00 -0.07 0.11 0.02 -0.31 0.11 0.02 -0.30 20 1 0.10 0.41 -0.06 0.14 0.60 -0.08 0.10 0.43 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 23 1 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 24 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 28 1 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3100.8731 3107.6455 3110.2648 Red. masses -- 1.0806 1.0980 1.0905 Frc consts -- 6.1216 6.2475 6.2155 IR Inten -- 3.0952 45.9142 24.9624 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.10 0.11 -0.01 0.02 -0.02 0.00 11 1 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 -0.12 -0.04 -0.10 0.01 0.00 0.01 13 6 0.00 0.00 0.00 -0.05 0.05 0.06 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.55 -0.47 0.03 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 -0.21 -0.09 -0.15 -0.02 -0.01 -0.02 16 1 0.00 0.00 0.00 0.20 -0.05 -0.54 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 24 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.02 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 27 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 32 1 0.00 0.16 0.01 0.00 0.01 0.00 -0.01 0.96 0.09 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 35 6 0.00 0.05 -0.07 0.00 0.00 0.00 0.00 0.01 0.02 36 1 0.26 0.18 0.57 0.00 0.00 0.00 -0.08 -0.06 -0.19 37 1 -0.24 -0.08 0.25 0.00 0.00 0.00 0.05 0.02 -0.04 38 1 -0.09 -0.64 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 100 101 102 A A A Frequencies -- 3111.7818 3115.3981 3118.6946 Red. masses -- 1.1024 1.1023 1.1014 Frc consts -- 6.2895 6.3033 6.3116 IR Inten -- 13.7520 24.3196 43.8842 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.07 -0.04 0.04 -0.01 0.00 0.00 10 1 -0.06 0.06 0.00 -0.45 0.52 -0.02 0.03 -0.03 0.00 11 1 0.02 0.03 -0.01 0.08 0.11 -0.04 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.03 -0.47 -0.17 -0.40 0.04 0.01 0.04 13 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 14 1 -0.03 0.03 0.00 -0.07 0.06 -0.01 0.00 0.00 0.00 15 1 0.02 0.01 0.01 0.13 0.06 0.11 -0.02 -0.01 -0.01 16 1 -0.01 0.00 0.04 -0.06 0.01 0.15 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.04 0.00 21 6 -0.02 -0.07 -0.03 0.01 0.00 0.00 -0.01 -0.04 -0.02 22 1 -0.01 0.63 -0.01 0.00 -0.04 0.00 0.00 0.34 -0.01 23 1 -0.12 0.03 0.03 -0.02 0.01 0.01 -0.06 0.02 0.02 24 1 0.43 0.19 0.38 -0.05 -0.02 -0.04 0.21 0.09 0.19 25 6 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.05 -0.07 -0.02 26 1 -0.05 -0.33 -0.01 0.01 0.09 0.00 0.11 0.66 0.01 27 1 -0.21 -0.04 -0.18 0.05 0.01 0.05 0.40 0.08 0.35 28 1 -0.02 -0.02 0.10 0.01 0.01 -0.02 0.04 0.04 -0.17 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.02 0.01 0.05 37 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3129.3420 3132.4995 3137.8694 Red. masses -- 1.1027 1.1025 1.1036 Frc consts -- 6.3625 6.3738 6.4024 IR Inten -- 24.4841 21.5673 20.0438 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.01 -0.01 0.04 0.05 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 0.00 0.09 -0.08 0.01 0.00 0.00 0.00 11 1 -0.03 -0.05 0.02 -0.28 -0.50 0.21 0.00 0.00 0.00 12 1 0.05 0.02 0.05 -0.24 -0.07 -0.21 0.00 0.00 0.00 13 6 -0.07 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.34 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.58 0.30 0.49 -0.03 -0.02 -0.03 0.00 0.00 0.00 16 1 -0.09 0.02 0.19 0.01 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 21 6 0.00 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 -0.13 0.00 0.00 -0.01 0.00 23 1 0.03 -0.01 -0.01 0.55 -0.20 -0.19 0.01 0.00 0.00 24 1 0.02 0.01 0.02 0.21 0.11 0.20 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.09 26 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.19 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.10 0.32 28 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.22 -0.25 0.76 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 106 107 108 A A A Frequencies -- 3144.9620 3150.0729 3753.6869 Red. masses -- 1.0989 1.1045 1.0666 Frc consts -- 6.4040 6.4571 8.8544 IR Inten -- 42.8977 3.7188 209.4421 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.29 0.52 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.05 0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.57 -0.21 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.17 0.09 0.16 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.16 -0.02 0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 -0.67 0.36 35 6 0.00 0.00 0.00 0.03 0.07 0.05 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.26 -0.17 -0.60 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.10 -0.70 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Molecular mass: 202.18070 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2036.929303309.633863993.49309 X 0.96153 -0.16752 0.21771 Y 0.14268 0.98181 0.12530 Z -0.23474 -0.08942 0.96794 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04252 0.02617 0.02169 Rotational constants (GHZ): 0.88601 0.54530 0.45192 1 imaginary frequencies ignored. Zero-point vibrational energy 888369.6 (Joules/Mol) 212.32543 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.25 85.06 114.20 159.48 180.92 (Kelvin) 238.76 251.83 268.98 302.34 359.02 393.97 402.51 405.49 419.52 451.12 461.20 489.91 527.92 551.80 586.61 609.32 645.14 671.95 687.05 709.10 763.79 782.11 821.09 910.63 1000.55 1127.91 1131.15 1149.93 1246.49 1266.19 1322.78 1341.78 1351.10 1355.91 1393.32 1416.49 1428.26 1449.29 1464.39 1470.70 1521.13 1532.97 1543.47 1590.22 1634.66 1697.62 1723.17 1765.81 1780.89 1806.34 1809.11 1821.32 1822.97 1875.66 1905.08 1975.68 1996.62 1999.61 2000.77 2003.62 2013.38 2036.75 2041.28 2075.12 2099.47 2109.66 2118.45 2126.73 2129.08 2137.65 2139.05 2146.06 2151.38 2152.52 2155.29 2162.77 2172.79 2184.11 2388.04 4332.14 4359.55 4361.17 4375.76 4378.31 4384.47 4389.40 4393.31 4423.52 4428.16 4435.76 4461.46 4471.20 4474.97 4477.15 4482.36 4487.10 4502.42 4506.96 4514.69 4524.89 4532.25 5400.71 Zero-point correction= 0.338362 (Hartree/Particle) Thermal correction to Energy= 0.355044 Thermal correction to Enthalpy= 0.355989 Thermal correction to Gibbs Free Energy= 0.296209 Sum of electronic and zero-point Energies= -638.396826 Sum of electronic and thermal Energies= -638.380143 Sum of electronic and thermal Enthalpies= -638.379199 Sum of electronic and thermal Free Energies= -638.438978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 222.794 65.529 125.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.817 Rotational 0.889 2.981 31.665 Vibrational 221.016 59.568 52.334 Vibration 1 0.596 1.975 4.577 Vibration 2 0.596 1.974 4.486 Vibration 3 0.600 1.963 3.906 Vibration 4 0.607 1.940 3.254 Vibration 5 0.611 1.927 3.010 Vibration 6 0.624 1.884 2.481 Vibration 7 0.627 1.873 2.381 Vibration 8 0.632 1.858 2.258 Vibration 9 0.642 1.825 2.043 Vibration 10 0.662 1.764 1.734 Vibration 11 0.676 1.722 1.572 Vibration 12 0.680 1.711 1.535 Vibration 13 0.681 1.707 1.523 Vibration 14 0.687 1.689 1.465 Vibration 15 0.701 1.648 1.344 Vibration 16 0.706 1.634 1.307 Vibration 17 0.720 1.595 1.210 Vibration 18 0.740 1.540 1.093 Vibration 19 0.753 1.505 1.025 Vibration 20 0.772 1.453 0.935 Vibration 21 0.786 1.419 0.880 Vibration 22 0.807 1.364 0.801 Vibration 23 0.824 1.323 0.746 Vibration 24 0.834 1.300 0.717 Vibration 25 0.849 1.266 0.676 Vibration 26 0.886 1.182 0.585 Vibration 27 0.899 1.154 0.558 Vibration 28 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.566739-136 -136.246617 -313.719430 Total V=0 0.244802D+20 19.388815 44.644396 Vib (Bot) 0.270033-150 -150.568583 -346.696974 Vib (Bot) 1 0.365810D+01 0.563255 1.296943 Vib (Bot) 2 0.349317D+01 0.543220 1.250811 Vib (Bot) 3 0.259480D+01 0.414104 0.953509 Vib (Bot) 4 0.184738D+01 0.266556 0.613768 Vib (Bot) 5 0.162291D+01 0.210295 0.484222 Vib (Bot) 6 0.121601D+01 0.084939 0.195578 Vib (Bot) 7 0.114945D+01 0.060492 0.139287 Vib (Bot) 8 0.107173D+01 0.030085 0.069274 Vib (Bot) 9 0.945132D+00 -0.024507 -0.056430 Vib (Bot) 10 0.782328D+00 -0.106611 -0.245481 Vib (Bot) 11 0.704398D+00 -0.152182 -0.350412 Vib (Bot) 12 0.687335D+00 -0.162831 -0.374933 Vib (Bot) 13 0.681540D+00 -0.166509 -0.383400 Vib (Bot) 14 0.655278D+00 -0.183574 -0.422695 Vib (Bot) 15 0.601830D+00 -0.220526 -0.507780 Vib (Bot) 16 0.586239D+00 -0.231925 -0.534027 Vib (Bot) 17 0.545153D+00 -0.263482 -0.606689 Vib (Bot) 18 0.497218D+00 -0.303453 -0.698726 Vib (Bot) 19 0.470277D+00 -0.327647 -0.754434 Vib (Bot) 20 0.434679D+00 -0.361831 -0.833147 Vib (Bot) 21 0.413502D+00 -0.383522 -0.883093 Vib (Bot) 22 0.382947D+00 -0.416861 -0.959858 Vib (Bot) 23 0.362068D+00 -0.441210 -1.015923 Vib (Bot) 24 0.350980D+00 -0.454718 -1.047026 Vib (Bot) 25 0.335586D+00 -0.474197 -1.091878 Vib (Bot) 26 0.301021D+00 -0.521403 -1.200574 Vib (Bot) 27 0.290468D+00 -0.536901 -1.236260 Vib (Bot) 28 0.269504D+00 -0.569435 -1.311173 Vib (V=0) 0.116641D+06 5.066849 11.666852 Vib (V=0) 1 0.419211D+01 0.622433 1.433204 Vib (V=0) 2 0.402878D+01 0.605173 1.393463 Vib (V=0) 3 0.314253D+01 0.497280 1.145029 Vib (V=0) 4 0.241385D+01 0.382710 0.881222 Vib (V=0) 5 0.219819D+01 0.342065 0.787633 Vib (V=0) 6 0.181480D+01 0.258828 0.595973 Vib (V=0) 7 0.175349D+01 0.243904 0.561610 Vib (V=0) 8 0.168263D+01 0.225988 0.520356 Vib (V=0) 9 0.156924D+01 0.195689 0.450592 Vib (V=0) 10 0.142846D+01 0.154868 0.356597 Vib (V=0) 11 0.136381D+01 0.134755 0.310286 Vib (V=0) 12 0.134996D+01 0.130320 0.300074 Vib (V=0) 13 0.134528D+01 0.128812 0.296602 Vib (V=0) 14 0.132425D+01 0.121970 0.280847 Vib (V=0) 15 0.128243D+01 0.108034 0.248758 Vib (V=0) 16 0.127050D+01 0.103976 0.239414 Vib (V=0) 17 0.123972D+01 0.093325 0.214889 Vib (V=0) 18 0.120514D+01 0.081038 0.186598 Vib (V=0) 19 0.118641D+01 0.074235 0.170933 Vib (V=0) 20 0.116253D+01 0.065404 0.150599 Vib (V=0) 21 0.114883D+01 0.060257 0.138746 Vib (V=0) 22 0.112980D+01 0.053002 0.122041 Vib (V=0) 23 0.111733D+01 0.048180 0.110940 Vib (V=0) 24 0.111089D+01 0.045671 0.105162 Vib (V=0) 25 0.110218D+01 0.042252 0.097288 Vib (V=0) 26 0.108362D+01 0.034878 0.080308 Vib (V=0) 27 0.107825D+01 0.032719 0.075338 Vib (V=0) 28 0.106801D+01 0.028574 0.065795 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112996D+09 8.053065 18.542867 Rotational 0.185738D+07 6.268901 14.434678 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005690 0.000003753 -0.000023910 2 6 0.000000512 -0.000000781 0.000006677 3 6 -0.000002987 0.000002133 0.000003476 4 1 -0.000003083 -0.000003204 -0.000000638 5 1 -0.000000522 -0.000000428 0.000003020 6 6 -0.000001799 -0.000001868 0.000007970 7 1 -0.000001578 -0.000003135 0.000007898 8 1 -0.000000357 0.000003182 0.000006333 9 6 0.000005806 0.000005847 -0.000001144 10 1 0.000002120 0.000004072 -0.000002036 11 1 0.000004397 0.000006709 0.000002304 12 1 0.000004270 0.000007745 -0.000002974 13 6 0.000002364 -0.000002518 0.000000859 14 1 -0.000000193 -0.000001456 -0.000011321 15 1 -0.000002008 0.000003405 -0.000004826 16 1 -0.000001818 -0.000002206 -0.000008994 17 6 0.000002538 0.000000714 0.000008293 18 6 0.000000234 -0.000001425 0.000007183 19 1 -0.000003178 -0.000001081 0.000005532 20 1 -0.000000006 -0.000001650 0.000007189 21 6 0.000001213 0.000005731 0.000005322 22 1 0.000001950 0.000004668 0.000008646 23 1 0.000003291 0.000004277 0.000005459 24 1 0.000003453 0.000006261 0.000003097 25 6 -0.000004371 0.000000191 0.000006083 26 1 -0.000003016 -0.000000712 0.000006050 27 1 0.000001018 0.000000331 0.000003525 28 1 -0.000002260 -0.000001358 -0.000000189 29 8 0.000004106 0.000006048 0.000008726 30 1 -0.000011304 -0.000007679 0.000003270 31 6 0.000007066 -0.000005427 -0.000013711 32 1 0.000001470 -0.000006924 -0.000010859 33 8 -0.000006282 -0.000015254 -0.000006570 34 1 -0.000001428 -0.000001786 -0.000004635 35 6 -0.000001927 -0.000000925 -0.000004903 36 1 0.000000108 0.000000888 -0.000007520 37 1 -0.000001337 -0.000003077 -0.000006707 38 1 -0.000002155 -0.000003060 -0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023910 RMS 0.000005432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021461 RMS 0.000003303 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02766 0.00156 0.00192 0.00228 0.00330 Eigenvalues --- 0.00347 0.00461 0.00547 0.00777 0.00806 Eigenvalues --- 0.00912 0.01030 0.01489 0.02104 0.02381 Eigenvalues --- 0.02436 0.03316 0.03813 0.03840 0.03923 Eigenvalues --- 0.04029 0.04081 0.04240 0.04263 0.04353 Eigenvalues --- 0.04391 0.04466 0.04596 0.04612 0.04663 Eigenvalues --- 0.04734 0.04755 0.04866 0.04932 0.05658 Eigenvalues --- 0.05844 0.06196 0.06467 0.06891 0.07073 Eigenvalues --- 0.07399 0.07843 0.08253 0.08695 0.09970 Eigenvalues --- 0.10350 0.10671 0.11783 0.11850 0.12039 Eigenvalues --- 0.12135 0.12273 0.12785 0.13058 0.13670 Eigenvalues --- 0.14013 0.14164 0.14242 0.14717 0.15011 Eigenvalues --- 0.15334 0.15455 0.15472 0.15815 0.16999 Eigenvalues --- 0.17492 0.18413 0.18686 0.18897 0.21686 Eigenvalues --- 0.22887 0.23796 0.25149 0.26161 0.26254 Eigenvalues --- 0.26495 0.26851 0.27707 0.29539 0.30657 Eigenvalues --- 0.31506 0.32069 0.32684 0.32766 0.32935 Eigenvalues --- 0.32949 0.33433 0.33549 0.33576 0.33617 Eigenvalues --- 0.33671 0.33726 0.33915 0.33931 0.33999 Eigenvalues --- 0.34081 0.34121 0.34328 0.34344 0.34449 Eigenvalues --- 0.34752 0.34766 0.34916 0.35271 0.37758 Eigenvalues --- 0.48662 0.51069 0.549611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R31 R30 R3 D92 D101 1 0.62958 -0.48041 0.17471 0.16491 -0.15965 D96 D100 D97 D99 R33 1 0.14813 -0.14298 0.12250 -0.11736 -0.11711 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030537 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00000 0.00000 -0.00001 -0.00001 2.86522 R2 2.86345 0.00000 0.00000 -0.00001 -0.00001 2.86344 R3 2.45379 0.00000 0.00000 0.00007 0.00007 2.45386 R4 2.91084 0.00000 0.00000 -0.00001 -0.00001 2.91083 R5 2.92052 0.00000 0.00000 0.00001 0.00001 2.92053 R6 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R7 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R8 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R9 2.88697 0.00000 0.00000 -0.00001 -0.00001 2.88696 R10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R11 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R12 2.88666 0.00000 0.00000 0.00000 0.00000 2.88666 R13 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R14 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R15 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R16 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 R17 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R18 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R19 2.90961 0.00000 0.00000 0.00002 0.00002 2.90962 R20 2.92175 0.00000 0.00000 0.00000 0.00000 2.92175 R21 2.89889 0.00000 0.00000 0.00002 0.00002 2.89891 R22 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R23 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R24 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R25 2.05770 0.00000 0.00000 0.00001 0.00001 2.05770 R26 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R27 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R28 2.06121 0.00000 0.00000 -0.00001 -0.00001 2.06120 R29 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R30 2.12637 0.00001 0.00000 -0.00020 -0.00020 2.12617 R31 2.70251 -0.00001 0.00000 0.00029 0.00029 2.70280 R32 2.06113 0.00000 0.00000 0.00001 0.00001 2.06114 R33 2.51491 0.00000 0.00000 -0.00007 -0.00007 2.51483 R34 2.81141 0.00000 0.00000 -0.00001 -0.00001 2.81140 R35 1.83168 0.00000 0.00000 0.00000 0.00000 1.83169 R36 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05971 R37 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R38 2.05932 0.00000 0.00000 0.00000 0.00000 2.05933 A1 2.17287 0.00000 0.00000 0.00002 0.00002 2.17289 A2 1.99919 0.00000 0.00000 0.00001 0.00001 1.99920 A3 2.00697 0.00000 0.00000 -0.00003 -0.00003 2.00694 A4 1.89824 0.00000 0.00000 -0.00004 -0.00004 1.89820 A5 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A6 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A7 1.95212 0.00000 0.00000 -0.00001 -0.00001 1.95211 A8 1.91374 0.00000 0.00000 0.00003 0.00003 1.91376 A9 1.89126 0.00000 0.00000 0.00001 0.00001 1.89127 A10 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A11 1.87371 0.00000 0.00000 0.00002 0.00002 1.87374 A12 1.98746 0.00000 0.00000 -0.00004 -0.00004 1.98742 A13 1.86469 0.00000 0.00000 0.00000 0.00000 1.86469 A14 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A15 1.93753 0.00000 0.00000 0.00001 0.00001 1.93754 A16 1.90850 0.00000 0.00000 0.00001 0.00001 1.90850 A17 1.93725 0.00000 0.00000 0.00000 0.00000 1.93725 A18 1.91487 0.00000 0.00000 0.00001 0.00001 1.91487 A19 1.85445 0.00000 0.00000 0.00000 0.00000 1.85445 A20 1.90993 0.00000 0.00000 0.00001 0.00001 1.90994 A21 1.93772 0.00000 0.00000 -0.00002 -0.00002 1.93771 A22 1.89587 0.00000 0.00000 0.00002 0.00002 1.89589 A23 1.96384 0.00000 0.00000 -0.00001 -0.00001 1.96383 A24 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A25 1.88298 0.00000 0.00000 0.00000 0.00000 1.88299 A26 1.89132 0.00000 0.00000 0.00000 0.00000 1.89131 A27 1.89831 0.00000 0.00000 -0.00001 -0.00001 1.89830 A28 1.88907 0.00000 0.00000 0.00004 0.00004 1.88911 A29 1.95942 0.00000 0.00000 -0.00002 -0.00002 1.95941 A30 1.95517 0.00000 0.00000 0.00000 0.00000 1.95517 A31 1.87974 0.00000 0.00000 -0.00003 -0.00003 1.87971 A32 1.86050 0.00000 0.00000 0.00002 0.00002 1.86052 A33 1.91548 0.00000 0.00000 -0.00001 -0.00001 1.91547 A34 1.89399 0.00000 0.00000 0.00005 0.00005 1.89404 A35 1.90263 0.00000 0.00000 -0.00001 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0.00000 0.00000 1.94127 A55 1.87877 0.00000 0.00000 -0.00001 -0.00001 1.87876 A56 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A57 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91532 A58 1.97368 0.00001 0.00000 0.00002 0.00002 1.97370 A59 1.66664 0.00000 0.00000 -0.00012 -0.00012 1.66652 A60 1.74036 0.00000 0.00000 -0.00007 -0.00007 1.74029 A61 1.79892 0.00000 0.00000 -0.00001 -0.00001 1.79891 A62 2.03108 0.00000 0.00000 0.00003 0.00003 2.03111 A63 2.08237 0.00001 0.00000 0.00009 0.00009 2.08246 A64 2.03176 -0.00001 0.00000 -0.00001 -0.00001 2.03174 A65 1.96125 0.00001 0.00000 0.00003 0.00003 1.96128 A66 1.93231 0.00000 0.00000 0.00001 0.00001 1.93232 A67 1.88095 0.00000 0.00000 -0.00001 -0.00001 1.88094 A68 1.95257 0.00000 0.00000 0.00001 0.00001 1.95258 A69 1.88200 0.00000 0.00000 0.00004 0.00004 1.88204 A70 1.92563 0.00000 0.00000 -0.00001 -0.00001 1.92562 A71 1.88789 0.00000 0.00000 -0.00004 -0.00004 1.88785 A72 3.26273 0.00002 0.00000 0.00000 0.00000 3.26272 A73 3.58957 0.00000 0.00000 0.00023 0.00023 3.58981 D1 0.67942 0.00000 0.00000 0.00005 0.00005 0.67947 D2 -1.45244 0.00000 0.00000 0.00008 0.00008 -1.45236 D3 2.76775 0.00000 0.00000 0.00006 0.00006 2.76781 D4 -2.96263 0.00000 0.00000 0.00003 0.00003 -2.96260 D5 1.18870 0.00000 0.00000 0.00006 0.00006 1.18875 D6 -0.87430 0.00000 0.00000 0.00004 0.00004 -0.87426 D7 -0.68308 0.00000 0.00000 0.00014 0.00014 -0.68293 D8 1.44784 0.00000 0.00000 0.00013 0.00013 1.44796 D9 -2.76700 0.00000 0.00000 0.00012 0.00012 -2.76688 D10 2.96094 0.00000 0.00000 0.00015 0.00015 2.96109 D11 -1.19133 0.00000 0.00000 0.00014 0.00014 -1.19120 D12 0.87701 0.00000 0.00000 0.00013 0.00013 0.87714 D13 1.78315 -0.00002 0.00000 -0.00020 -0.00020 1.78295 D14 -1.80993 -0.00002 0.00000 -0.00020 -0.00020 -1.81013 D15 1.30971 0.00000 0.00000 -0.00020 -0.00020 1.30951 D16 -2.96205 0.00000 0.00000 -0.00019 -0.00019 -2.96224 D17 -0.80992 0.00000 0.00000 -0.00018 -0.00018 -0.81010 D18 -2.87271 0.00000 0.00000 -0.00022 -0.00022 -2.87293 D19 -0.86128 0.00000 0.00000 -0.00021 -0.00021 -0.86149 D20 1.29085 0.00000 0.00000 -0.00020 -0.00020 1.29065 D21 -0.77424 0.00000 0.00000 -0.00019 -0.00019 -0.77443 D22 1.23719 0.00000 0.00000 -0.00018 -0.00018 1.23701 D23 -2.89386 0.00000 0.00000 -0.00017 -0.00017 -2.89404 D24 -3.01935 0.00000 0.00000 0.00013 0.00013 -3.01922 D25 1.18026 0.00000 0.00000 0.00012 0.00012 1.18038 D26 -0.94616 0.00000 0.00000 0.00014 0.00014 -0.94602 D27 1.16490 0.00000 0.00000 0.00017 0.00017 1.16507 D28 -0.91868 0.00000 0.00000 0.00016 0.00016 -0.91852 D29 -3.04510 0.00000 0.00000 0.00018 0.00018 -3.04492 D30 -0.94666 0.00000 0.00000 0.00014 0.00014 -0.94652 D31 -3.03024 0.00000 0.00000 0.00013 0.00013 -3.03011 D32 1.12653 0.00000 0.00000 0.00015 0.00015 1.12668 D33 3.12168 0.00000 0.00000 -0.00076 -0.00076 3.12092 D34 1.04928 0.00000 0.00000 -0.00074 -0.00074 1.04854 D35 -1.11528 0.00000 0.00000 -0.00071 -0.00071 -1.11599 D36 -1.08277 0.00000 0.00000 -0.00079 -0.00079 -1.08356 D37 3.12801 0.00000 0.00000 -0.00077 -0.00077 3.12725 D38 0.96346 0.00000 0.00000 -0.00074 -0.00074 0.96271 D39 1.05237 0.00000 0.00000 -0.00077 -0.00077 1.05160 D40 -1.02003 0.00000 0.00000 -0.00075 -0.00075 -1.02078 D41 3.09860 0.00000 0.00000 -0.00073 -0.00073 3.09787 D42 3.12009 0.00000 0.00000 0.00014 0.00014 3.12023 D43 -1.12276 0.00000 0.00000 0.00014 0.00014 -1.12261 D44 1.02527 0.00000 0.00000 0.00012 0.00012 1.02540 D45 1.00076 0.00000 0.00000 0.00016 0.00016 1.00091 D46 3.04109 0.00000 0.00000 0.00016 0.00016 3.04125 D47 -1.09406 0.00000 0.00000 0.00014 0.00014 -1.09392 D48 -1.04609 0.00000 0.00000 0.00015 0.00015 -1.04594 D49 0.99425 0.00000 0.00000 0.00015 0.00015 0.99440 D50 -3.14090 0.00000 0.00000 0.00014 0.00014 -3.14077 D51 -1.03217 0.00000 0.00000 0.00011 0.00011 -1.03206 D52 1.08595 0.00000 0.00000 0.00016 0.00016 1.08610 D53 3.13465 0.00000 0.00000 0.00014 0.00014 3.13480 D54 -3.12611 0.00000 0.00000 0.00009 0.00009 -3.12602 D55 -1.00799 0.00000 0.00000 0.00014 0.00014 -1.00785 D56 1.04071 0.00000 0.00000 0.00013 0.00013 1.04084 D57 1.11558 0.00000 0.00000 0.00010 0.00010 1.11568 D58 -3.04949 0.00000 0.00000 0.00015 0.00015 -3.04934 D59 -1.00078 0.00000 0.00000 0.00014 0.00014 -1.00065 D60 0.81976 0.00000 0.00000 -0.00022 -0.00022 0.81954 D61 -1.30219 0.00000 0.00000 -0.00027 -0.00027 -1.30246 D62 2.97114 0.00000 0.00000 -0.00027 -0.00027 2.97087 D63 -1.28023 0.00000 0.00000 -0.00022 -0.00022 -1.28045 D64 2.88100 0.00000 0.00000 -0.00027 -0.00027 2.88073 D65 0.87115 0.00000 0.00000 -0.00027 -0.00027 0.87088 D66 2.90222 0.00000 0.00000 -0.00022 -0.00022 2.90200 D67 0.78027 0.00000 0.00000 -0.00026 -0.00026 0.78001 D68 -1.22959 0.00000 0.00000 -0.00026 -0.00026 -1.22985 D69 3.00178 0.00000 0.00000 0.00011 0.00011 3.00189 D70 -1.19722 0.00000 0.00000 0.00012 0.00012 -1.19710 D71 0.93297 0.00000 0.00000 0.00009 0.00009 0.93307 D72 -1.18647 0.00000 0.00000 0.00015 0.00015 -1.18632 D73 0.89772 0.00000 0.00000 0.00016 0.00016 0.89788 D74 3.02791 0.00000 0.00000 0.00013 0.00013 3.02804 D75 0.92421 0.00000 0.00000 0.00014 0.00014 0.92434 D76 3.00840 0.00000 0.00000 0.00015 0.00015 3.00854 D77 -1.14460 0.00000 0.00000 0.00012 0.00012 -1.14448 D78 3.10042 0.00000 0.00000 0.00012 0.00012 3.10054 D79 -1.11843 0.00000 0.00000 0.00012 0.00012 -1.11831 D80 1.02922 0.00000 0.00000 0.00010 0.00010 1.02932 D81 1.02713 0.00000 0.00000 0.00007 0.00007 1.02719 D82 3.09145 0.00000 0.00000 0.00007 0.00007 3.09152 D83 -1.04408 0.00000 0.00000 0.00005 0.00005 -1.04403 D84 -1.10909 0.00000 0.00000 0.00010 0.00010 -1.10899 D85 0.95523 0.00000 0.00000 0.00010 0.00010 0.95534 D86 3.10288 0.00000 0.00000 0.00008 0.00008 3.10296 D87 -1.91793 0.00000 0.00000 -0.00014 -0.00014 -1.91807 D88 0.12607 -0.00001 0.00000 -0.00014 -0.00014 0.12593 D89 2.19681 -0.00001 0.00000 -0.00019 -0.00019 2.19661 D90 -1.56090 0.00000 0.00000 0.00018 0.00018 -1.56072 D91 0.20438 0.00000 0.00000 0.00001 0.00001 0.20439 D92 2.80329 0.00000 0.00000 0.00024 0.00024 2.80353 D93 0.93667 0.00000 0.00000 0.00051 0.00051 0.93718 D94 2.99106 0.00000 0.00000 0.00055 0.00055 2.99161 D95 -1.21897 0.00000 0.00000 0.00051 0.00051 -1.21846 D96 -0.87959 0.00000 0.00000 0.00062 0.00062 -0.87896 D97 1.17480 0.00000 0.00000 0.00067 0.00067 1.17547 D98 -3.03523 0.00000 0.00000 0.00062 0.00062 -3.03460 D99 2.82133 0.00000 0.00000 0.00041 0.00041 2.82174 D100 -1.40746 0.00000 0.00000 0.00045 0.00045 -1.40701 D101 0.66569 0.00000 0.00000 0.00041 0.00041 0.66611 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.703202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5153 -DE/DX = 0.0 ! ! R3 R(1,29) 1.2985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5455 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5346 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,5) 1.093 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5277 -DE/DX = 0.0 ! ! R10 R(6,7) 1.093 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5276 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0913 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0925 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5397 -DE/DX = 0.0 ! ! R20 R(17,21) 1.5461 -DE/DX = 0.0 ! ! R21 R(17,25) 1.534 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0952 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0931 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0921 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0889 -DE/DX = 0.0 ! ! R26 R(21,24) 1.0916 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0917 -DE/DX = 0.0 ! ! R28 R(25,27) 1.0907 -DE/DX = 0.0 ! ! R29 R(25,28) 1.0897 -DE/DX = 0.0 ! ! R30 R(29,30) 1.1252 -DE/DX = 0.0 ! ! R31 R(30,31) 1.4301 -DE/DX = 0.0 ! ! R32 R(31,32) 1.0907 -DE/DX = 0.0 ! ! R33 R(31,33) 1.3308 -DE/DX = 0.0 ! ! R34 R(31,35) 1.4877 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9693 -DE/DX = 0.0 ! ! R36 R(35,36) 1.09 -DE/DX = 0.0 ! ! R37 R(35,37) 1.0986 -DE/DX = 0.0 ! ! R38 R(35,38) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,17) 124.4965 -DE/DX = 0.0 ! ! A2 A(2,1,29) 114.5454 -DE/DX = 0.0 ! ! A3 A(17,1,29) 114.9908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.9402 -DE/DX = 0.0 ! ! A6 A(1,2,13) 109.246 -DE/DX = 0.0 ! ! A7 A(3,2,9) 111.8481 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.649 -DE/DX = 0.0 ! ! A9 A(9,2,13) 108.3613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.7389 -DE/DX = 0.0 ! ! A11 A(2,3,5) 107.3559 -DE/DX = 0.0 ! ! A12 A(2,3,6) 113.8731 -DE/DX = 0.0 ! ! A13 A(4,3,5) 106.8388 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.7688 -DE/DX = 0.0 ! ! A15 A(5,3,6) 111.0123 -DE/DX = 0.0 ! ! A16 A(3,6,7) 109.3487 -DE/DX = 0.0 ! ! A17 A(3,6,8) 110.9963 -DE/DX = 0.0 ! ! A18 A(3,6,18) 109.7138 -DE/DX = 0.0 ! ! A19 A(7,6,8) 106.2519 -DE/DX = 0.0 ! ! A20 A(7,6,18) 109.4312 -DE/DX = 0.0 ! ! A21 A(8,6,18) 111.0235 -DE/DX = 0.0 ! ! A22 A(2,9,10) 108.6253 -DE/DX = 0.0 ! ! A23 A(2,9,11) 112.5197 -DE/DX = 0.0 ! ! A24 A(2,9,12) 110.562 -DE/DX = 0.0 ! ! A25 A(10,9,11) 107.887 -DE/DX = 0.0 ! ! A26 A(10,9,12) 108.3645 -DE/DX = 0.0 ! ! A27 A(11,9,12) 108.7653 -DE/DX = 0.0 ! ! A28 A(2,13,14) 108.236 -DE/DX = 0.0 ! ! A29 A(2,13,15) 112.2667 -DE/DX = 0.0 ! ! A30 A(2,13,16) 112.0229 -DE/DX = 0.0 ! ! A31 A(14,13,15) 107.7013 -DE/DX = 0.0 ! ! A32 A(14,13,16) 106.5989 -DE/DX = 0.0 ! ! A33 A(15,13,16) 109.7488 -DE/DX = 0.0 ! ! A34 A(1,17,18) 108.5176 -DE/DX = 0.0 ! ! A35 A(1,17,21) 109.0125 -DE/DX = 0.0 ! ! A36 A(1,17,25) 109.3673 -DE/DX = 0.0 ! ! A37 A(18,17,21) 111.8903 -DE/DX = 0.0 ! ! A38 A(18,17,25) 109.5014 -DE/DX = 0.0 ! ! A39 A(21,17,25) 108.5219 -DE/DX = 0.0 ! ! A40 A(6,18,17) 113.9393 -DE/DX = 0.0 ! ! A41 A(6,18,19) 108.9458 -DE/DX = 0.0 ! ! A42 A(6,18,20) 110.9659 -DE/DX = 0.0 ! ! A43 A(17,18,19) 108.5497 -DE/DX = 0.0 ! ! A44 A(17,18,20) 107.3181 -DE/DX = 0.0 ! ! A45 A(19,18,20) 106.86 -DE/DX = 0.0 ! ! A46 A(17,21,22) 108.4957 -DE/DX = 0.0 ! ! A47 A(17,21,23) 112.8617 -DE/DX = 0.0 ! ! A48 A(17,21,24) 110.5173 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.8141 -DE/DX = 0.0 ! ! A50 A(22,21,24) 108.245 -DE/DX = 0.0 ! ! A51 A(23,21,24) 108.772 -DE/DX = 0.0 ! ! A52 A(17,25,26) 108.0704 -DE/DX = 0.0 ! ! A53 A(17,25,27) 111.7806 -DE/DX = 0.0 ! ! A54 A(17,25,28) 111.2265 -DE/DX = 0.0 ! ! A55 A(26,25,27) 107.6454 -DE/DX = 0.0 ! ! A56 A(26,25,28) 108.2325 -DE/DX = 0.0 ! ! A57 A(27,25,28) 109.74 -DE/DX = 0.0 ! ! A58 A(1,29,30) 113.0834 -DE/DX = 0.0 ! ! A59 A(30,31,32) 95.4913 -DE/DX = 0.0 ! ! A60 A(30,31,33) 99.7155 -DE/DX = 0.0 ! ! A61 A(30,31,35) 103.0703 -DE/DX = 0.0 ! ! A62 A(32,31,33) 116.3721 -DE/DX = 0.0 ! ! A63 A(32,31,35) 119.3111 -DE/DX = 0.0 ! ! A64 A(33,31,35) 116.411 -DE/DX = 0.0 ! ! A65 A(31,33,34) 112.3713 -DE/DX = 0.0 ! ! A66 A(31,35,36) 110.7135 -DE/DX = 0.0 ! ! A67 A(31,35,37) 107.7702 -DE/DX = 0.0 ! ! A68 A(31,35,38) 111.8739 -DE/DX = 0.0 ! ! A69 A(36,35,37) 107.8309 -DE/DX = 0.0 ! ! A70 A(36,35,38) 110.3304 -DE/DX = 0.0 ! ! A71 A(37,35,38) 108.1681 -DE/DX = 0.0 ! ! A72 L(29,30,31,35,-1) 186.9404 -DE/DX = 0.0 ! ! A73 L(29,30,31,35,-2) 205.6675 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 38.9279 -DE/DX = 0.0 ! ! D2 D(17,1,2,9) -83.2187 -DE/DX = 0.0 ! ! D3 D(17,1,2,13) 158.5804 -DE/DX = 0.0 ! ! D4 D(29,1,2,3) -169.7461 -DE/DX = 0.0 ! ! D5 D(29,1,2,9) 68.1073 -DE/DX = 0.0 ! ! D6 D(29,1,2,13) -50.0936 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -39.1373 -DE/DX = 0.0 ! ! D8 D(2,1,17,21) 82.9549 -DE/DX = 0.0 ! ! D9 D(2,1,17,25) -158.5376 -DE/DX = 0.0 ! ! D10 D(29,1,17,18) 169.6493 -DE/DX = 0.0 ! ! D11 D(29,1,17,21) -68.2584 -DE/DX = 0.0 ! ! D12 D(29,1,17,25) 50.249 -DE/DX = 0.0 ! ! D13 D(2,1,29,30) 102.1668 -DE/DX = 0.0 ! ! D14 D(17,1,29,30) -103.7013 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 75.0407 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) -169.7131 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -46.4048 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -164.5942 -DE/DX = 0.0 ! ! D19 D(9,2,3,5) -49.348 -DE/DX = 0.0 ! ! D20 D(9,2,3,6) 73.9603 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) -44.3606 -DE/DX = 0.0 ! ! D22 D(13,2,3,5) 70.8857 -DE/DX = 0.0 ! ! D23 D(13,2,3,6) -165.8061 -DE/DX = 0.0 ! ! D24 D(1,2,9,10) -172.9958 -DE/DX = 0.0 ! ! D25 D(1,2,9,11) 67.6238 -DE/DX = 0.0 ! ! D26 D(1,2,9,12) -54.211 -DE/DX = 0.0 ! ! D27 D(3,2,9,10) 66.7438 -DE/DX = 0.0 ! ! D28 D(3,2,9,11) -52.6366 -DE/DX = 0.0 ! ! D29 D(3,2,9,12) -174.4714 -DE/DX = 0.0 ! ! D30 D(13,2,9,10) -54.2395 -DE/DX = 0.0 ! ! D31 D(13,2,9,11) -173.6199 -DE/DX = 0.0 ! ! D32 D(13,2,9,12) 64.5453 -DE/DX = 0.0 ! ! D33 D(1,2,13,14) 178.859 -DE/DX = 0.0 ! ! D34 D(1,2,13,15) 60.1191 -DE/DX = 0.0 ! ! D35 D(1,2,13,16) -63.9009 -DE/DX = 0.0 ! ! D36 D(3,2,13,14) -62.0381 -DE/DX = 0.0 ! ! D37 D(3,2,13,15) 179.222 -DE/DX = 0.0 ! ! D38 D(3,2,13,16) 55.2021 -DE/DX = 0.0 ! ! D39 D(9,2,13,14) 60.2965 -DE/DX = 0.0 ! ! D40 D(9,2,13,15) -58.4435 -DE/DX = 0.0 ! ! D41 D(9,2,13,16) 177.5366 -DE/DX = 0.0 ! ! D42 D(2,3,6,7) 178.7681 -DE/DX = 0.0 ! ! D43 D(2,3,6,8) -64.3292 -DE/DX = 0.0 ! ! D44 D(2,3,6,18) 58.7439 -DE/DX = 0.0 ! ! D45 D(4,3,6,7) 57.3392 -DE/DX = 0.0 ! ! D46 D(4,3,6,8) 174.2419 -DE/DX = 0.0 ! ! D47 D(4,3,6,18) -62.685 -DE/DX = 0.0 ! ! D48 D(5,3,6,7) -59.9363 -DE/DX = 0.0 ! ! D49 D(5,3,6,8) 56.9664 -DE/DX = 0.0 ! ! D50 D(5,3,6,18) -179.9605 -DE/DX = 0.0 ! ! D51 D(3,6,18,17) -59.139 -DE/DX = 0.0 ! ! D52 D(3,6,18,19) 62.2203 -DE/DX = 0.0 ! ! D53 D(3,6,18,20) 179.6023 -DE/DX = 0.0 ! ! D54 D(7,6,18,17) -179.113 -DE/DX = 0.0 ! ! D55 D(7,6,18,19) -57.7536 -DE/DX = 0.0 ! ! D56 D(7,6,18,20) 59.6284 -DE/DX = 0.0 ! ! D57 D(8,6,18,17) 63.9181 -DE/DX = 0.0 ! ! D58 D(8,6,18,19) -174.7226 -DE/DX = 0.0 ! ! D59 D(8,6,18,20) -57.3406 -DE/DX = 0.0 ! ! D60 D(1,17,18,6) 46.9687 -DE/DX = 0.0 ! ! D61 D(1,17,18,19) -74.6103 -DE/DX = 0.0 ! ! D62 D(1,17,18,20) 170.2337 -DE/DX = 0.0 ! ! D63 D(21,17,18,6) -73.3518 -DE/DX = 0.0 ! ! D64 D(21,17,18,19) 165.0693 -DE/DX = 0.0 ! ! D65 D(21,17,18,20) 49.9132 -DE/DX = 0.0 ! ! D66 D(25,17,18,6) 166.2849 -DE/DX = 0.0 ! ! D67 D(25,17,18,19) 44.706 -DE/DX = 0.0 ! ! D68 D(25,17,18,20) -70.4501 -DE/DX = 0.0 ! ! D69 D(1,17,21,22) 171.9891 -DE/DX = 0.0 ! ! D70 D(1,17,21,23) -68.5957 -DE/DX = 0.0 ! ! D71 D(1,17,21,24) 53.4554 -DE/DX = 0.0 ! ! D72 D(18,17,21,22) -67.9796 -DE/DX = 0.0 ! ! D73 D(18,17,21,23) 51.4355 -DE/DX = 0.0 ! ! D74 D(18,17,21,24) 173.4867 -DE/DX = 0.0 ! ! D75 D(25,17,21,22) 52.9532 -DE/DX = 0.0 ! ! D76 D(25,17,21,23) 172.3684 -DE/DX = 0.0 ! ! D77 D(25,17,21,24) -65.5805 -DE/DX = 0.0 ! ! D78 D(1,17,25,26) 177.6412 -DE/DX = 0.0 ! ! D79 D(1,17,25,27) -64.0815 -DE/DX = 0.0 ! ! D80 D(1,17,25,28) 58.9697 -DE/DX = 0.0 ! ! D81 D(18,17,25,26) 58.85 -DE/DX = 0.0 ! ! D82 D(18,17,25,27) 177.1272 -DE/DX = 0.0 ! ! D83 D(18,17,25,28) -59.8216 -DE/DX = 0.0 ! ! D84 D(21,17,25,26) -63.5463 -DE/DX = 0.0 ! ! D85 D(21,17,25,27) 54.7309 -DE/DX = 0.0 ! ! D86 D(21,17,25,28) 177.7821 -DE/DX = 0.0 ! ! D87 D(1,29,31,32) -109.8892 -DE/DX = 0.0 ! ! D88 D(1,29,31,33) 7.2233 -DE/DX = 0.0 ! ! D89 D(1,29,31,35) 125.8677 -DE/DX = 0.0 ! ! D90 D(30,31,33,34) -89.4327 -DE/DX = 0.0 ! ! D91 D(32,31,33,34) 11.7099 -DE/DX = 0.0 ! ! D92 D(35,31,33,34) 160.6169 -DE/DX = 0.0 ! ! D93 D(30,31,35,36) 53.6675 -DE/DX = 0.0 ! ! D94 D(30,31,35,37) 171.3751 -DE/DX = 0.0 ! ! D95 D(30,31,35,38) -69.8416 -DE/DX = 0.0 ! ! D96 D(32,31,35,36) -50.3965 -DE/DX = 0.0 ! ! D97 D(32,31,35,37) 67.3112 -DE/DX = 0.0 ! ! D98 D(32,31,35,38) -173.9056 -DE/DX = 0.0 ! ! D99 D(33,31,35,36) 161.6505 -DE/DX = 0.0 ! ! D100 D(33,31,35,37) -80.6418 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 808 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 28 21:06:24 2015.