Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Extenstion\7TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.68111 -0.82043 0. C 0.30202 -1.44371 0.81764 C 1.28501 -0.82026 -0.00003 H -0.81752 -1.0794 -1.06209 H 1.42148 -1.07912 -1.06213 C -1.68789 0.08654 0.57495 H -1.60957 0.2517 1.66089 H -1.65693 1.08932 0.10168 H -2.7206 -0.27674 0.38737 C 2.29163 0.08687 0.57496 H 3.32441 -0.27624 0.38741 H 2.26052 1.08965 0.10172 H 2.21326 0.25198 1.66091 O 0.30218 -3.17065 0.3902 H -0.48303 -3.65889 0.75745 H 1.08773 -3.65866 0.75702 H 0.30208 -1.49863 1.90837 Add virtual bond connecting atoms O14 and C2 Dist= 3.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1017 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.472 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4225 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.7791 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1017 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.472 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1012 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.1107 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1093 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1012 calculate D2E/DX2 analytically ! ! R15 R(14,15) 0.9949 calculate D2E/DX2 analytically ! ! R16 R(14,16) 0.9949 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.4599 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.2087 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 115.8936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 87.4303 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 106.695 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 126.5931 calculate D2E/DX2 analytically ! ! A7 A(3,2,14) 106.6946 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 126.5898 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 101.0193 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 122.4642 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.2057 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 115.8923 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.4002 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.7939 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.6193 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4491 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.3626 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 104.4521 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 111.6199 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 111.7936 calculate D2E/DX2 analytically ! ! A21 A(3,10,13) 115.3994 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 104.4524 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 106.3626 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 106.4493 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 112.8062 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 112.8072 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 104.2621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 66.0999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -40.5638 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -158.6776 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -121.8069 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,14) 131.5294 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,17) 13.4156 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.9187 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 122.7525 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) -120.6585 calculate D2E/DX2 analytically ! ! D10 D(4,1,6,7) 173.5056 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,8) -64.6606 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,9) 51.9283 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,5) -66.0982 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 121.8082 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,5) 40.5659 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,10) -131.5277 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,5) 158.677 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,10) -13.4166 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) -74.9263 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) 167.251 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) -167.2807 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,16) 74.8966 calculate D2E/DX2 analytically ! ! D23 D(17,2,14,15) 58.8985 calculate D2E/DX2 analytically ! ! D24 D(17,2,14,16) -58.9242 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,11) 120.6564 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,12) -122.7541 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,13) -0.9208 calculate D2E/DX2 analytically ! ! D28 D(5,3,10,11) -51.9313 calculate D2E/DX2 analytically ! ! D29 D(5,3,10,12) 64.6583 calculate D2E/DX2 analytically ! ! D30 D(5,3,10,13) -173.5085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 102. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681115 -0.820433 0.000000 2 6 0 0.302018 -1.443706 0.817640 3 6 0 1.285013 -0.820256 -0.000031 4 1 0 -0.817524 -1.079395 -1.062087 5 1 0 1.421477 -1.079117 -1.062129 6 6 0 -1.687889 0.086540 0.574946 7 1 0 -1.609572 0.251696 1.660891 8 1 0 -1.656934 1.089317 0.101681 9 1 0 -2.720597 -0.276743 0.387373 10 6 0 2.291634 0.086869 0.574960 11 1 0 3.324407 -0.276235 0.387408 12 1 0 2.260518 1.089653 0.101721 13 1 0 2.213255 0.251978 1.660908 14 8 0 0.302175 -3.170651 0.390202 15 1 0 -0.483031 -3.658887 0.757446 16 1 0 1.087725 -3.658657 0.757023 17 1 0 0.302076 -1.498628 1.908368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422517 0.000000 3 C 1.966128 1.422517 0.000000 4 H 1.101679 2.217988 2.369763 0.000000 5 H 2.369795 2.218027 1.101673 2.239001 0.000000 6 C 1.471991 2.521960 3.160858 2.190164 3.702287 7 H 2.184045 2.690657 3.505191 3.132691 4.286392 8 H 2.147023 3.281203 3.508827 2.600438 3.941215 9 H 2.145960 3.268506 4.060837 2.523266 4.461125 10 C 3.160856 2.521929 1.471997 3.702291 2.190150 11 H 4.060843 3.268474 2.145972 4.461131 2.523276 12 H 3.508843 3.281184 2.147025 3.941264 2.600404 13 H 3.505147 2.690590 2.184042 4.286359 3.132676 14 O 2.577332 1.779057 2.577326 2.781406 2.781477 15 H 2.944449 2.350947 3.428932 3.174329 3.686898 16 H 3.428906 2.350961 2.944244 3.686696 3.174072 17 H 2.251329 1.092110 2.251298 3.202009 3.202015 6 7 8 9 10 6 C 0.000000 7 H 1.101221 0.000000 8 H 1.109279 1.770590 0.000000 9 H 1.110695 1.770727 1.754742 0.000000 10 C 3.979523 4.052878 4.101230 5.028903 0.000000 11 H 5.028905 5.122950 5.173019 6.045004 1.110694 12 H 4.101231 4.255676 3.917452 5.173021 1.109279 13 H 4.052852 3.822827 4.255665 5.122922 1.101221 14 O 3.821489 4.120908 4.697731 4.184718 3.821455 15 H 3.938682 4.168689 4.934928 4.072168 4.665057 16 H 4.665157 4.835623 5.523213 5.106594 3.938465 17 H 2.872409 2.603704 3.714741 3.597635 2.872302 11 12 13 14 15 11 H 0.000000 12 H 1.754744 0.000000 13 H 1.770726 1.770592 0.000000 14 O 4.184679 4.697714 4.120838 0.000000 15 H 5.106451 5.523194 4.835397 0.994882 0.000000 16 H 4.071872 4.934705 4.168560 0.994885 1.570756 17 H 3.597506 3.714656 2.603548 2.258426 2.570551 16 17 16 H 0.000000 17 H 2.570713 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983098 -0.234183 -0.418884 2 6 0 -0.000035 0.389091 0.398756 3 6 0 -0.983030 -0.234359 -0.418915 4 1 0 1.119507 0.024779 -1.480971 5 1 0 -1.119494 0.024502 -1.481013 6 6 0 1.989871 -1.141156 0.156062 7 1 0 1.911554 -1.306312 1.242007 8 1 0 1.958916 -2.143933 -0.317203 9 1 0 3.022580 -0.777874 -0.031511 10 6 0 -1.989652 -1.141483 0.156076 11 1 0 -3.022424 -0.778379 -0.031476 12 1 0 -1.958536 -2.144267 -0.317163 13 1 0 -1.911273 -1.306592 1.242024 14 8 0 -0.000191 2.116036 -0.028682 15 1 0 0.785015 2.604271 0.338562 16 1 0 -0.785741 2.604042 0.338139 17 1 0 -0.000093 0.444013 1.489484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3549981 2.9314243 1.7473671 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.857785704187 -0.442541118682 -0.791575771487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.000065781827 0.735275160845 0.753539903806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.857657758192 -0.442873593337 -0.791634352997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 2.115561620576 0.046826000906 -2.798629330785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -2.115537080965 0.046302942439 -2.798708699282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 3.760311916129 -2.156472726240 0.294914709711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.612314066001 -2.468572255503 2.347053355088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.701814420129 -4.051446597000 -0.599426528569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 5.711847582180 -1.469968401615 -0.059546890212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 -3.759896693725 -2.157090384151 0.294941165877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.711554450536 -1.470922212221 -0.059480749798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.701096998938 -4.052077546351 -0.599350939524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.611782017686 -2.469101256228 2.347085480432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O14 Shell 14 SP 6 bf 29 - 32 -0.000360706099 3.998728257561 -0.054200854983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.483464090153 4.921359784300 0.639789728963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -1.484834571668 4.920926750594 0.638990374809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 35 - 35 -0.000175329882 0.839062699575 2.814717109276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.5724267587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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. SCF Done: E(RPM6) = 0.243339067904 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0112 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 35 NOA= 18 NOB= 18 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=879587. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=2.04D-02 Max=1.65D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.80D-03 Max=2.06D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=4.85D-04 Max=4.93D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=6.46D-05 Max=3.99D-04 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-05 Max=9.32D-05 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=1.59D-06 Max=1.00D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=2.40D-07 Max=1.93D-06 NDo= 54 LinEq1: Iter= 7 NonCon= 19 RMS=3.29D-08 Max=1.86D-07 NDo= 54 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=2.24D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31614 -1.28221 -1.14796 -1.08011 -0.93658 Alpha occ. eigenvalues -- -0.91424 -0.86679 -0.80707 -0.75643 -0.74760 Alpha occ. eigenvalues -- -0.70810 -0.68504 -0.67614 -0.65197 -0.64556 Alpha occ. eigenvalues -- -0.64078 -0.62321 -0.51801 Alpha virt. eigenvalues -- -0.19000 -0.18458 -0.05941 -0.04514 -0.03060 Alpha virt. eigenvalues -- -0.02051 -0.01591 -0.00190 0.01385 0.02387 Alpha virt. eigenvalues -- 0.02803 0.04633 0.04702 0.05102 0.05106 Alpha virt. eigenvalues -- 0.08519 0.08601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31614 -1.28221 -1.14796 -1.08011 -0.93658 1 1 C 1S 0.16441 0.42261 0.34714 0.02125 -0.24964 2 1PX -0.05740 -0.12474 0.14699 0.23309 0.00860 3 1PY 0.03376 0.02522 -0.06841 -0.18122 0.00605 4 1PZ 0.03424 0.07607 0.05387 -0.00848 0.28714 5 2 C 1S 0.25430 0.46736 -0.00001 -0.32519 0.37888 6 1PX -0.00001 0.00002 0.18778 -0.00001 0.00001 7 1PY 0.03172 -0.16014 0.00002 -0.01927 0.07683 8 1PZ -0.05257 -0.13382 0.00000 0.06214 0.36900 9 3 C 1S 0.16442 0.42261 -0.34713 0.02127 -0.24969 10 1PX 0.05739 0.12474 0.14698 -0.23306 -0.00860 11 1PY 0.03377 0.02524 0.06842 -0.18126 0.00604 12 1PZ 0.03424 0.07608 -0.05388 -0.00848 0.28716 13 4 H 1S 0.06059 0.14933 0.12871 0.01154 -0.27052 14 5 H 1S 0.06059 0.14932 -0.12871 0.01156 -0.27055 15 6 C 1S 0.05783 0.18715 0.45447 0.46154 0.10474 16 1PX -0.02691 -0.07610 -0.04874 0.02269 0.04527 17 1PY 0.02154 0.05397 0.05592 -0.01548 -0.04295 18 1PZ -0.00530 -0.01993 -0.03542 -0.01850 0.12900 19 7 H 1S 0.02508 0.07707 0.18232 0.19493 0.12528 20 8 H 1S 0.01917 0.06681 0.18231 0.21306 0.03646 21 9 H 1S 0.01887 0.06113 0.18859 0.21128 0.04902 22 10 C 1S 0.05784 0.18716 -0.45446 0.46155 0.10477 23 1PX 0.02690 0.07609 -0.04873 -0.02269 -0.04527 24 1PY 0.02155 0.05399 -0.05593 -0.01548 -0.04297 25 1PZ -0.00530 -0.01993 0.03542 -0.01850 0.12902 26 11 H 1S 0.01887 0.06113 -0.18858 0.21128 0.04904 27 12 H 1S 0.01917 0.06682 -0.18230 0.21306 0.03648 28 13 H 1S 0.02509 0.07707 -0.18231 0.19494 0.12531 29 14 O 1S 0.79467 -0.32159 0.00001 0.02723 -0.03971 30 1PX -0.00005 0.00003 0.03313 -0.00002 0.00010 31 1PY 0.09829 -0.13962 0.00001 0.12832 -0.12353 32 1PZ 0.13944 -0.05599 0.00000 0.00039 0.09935 33 15 H 1S 0.29762 -0.12206 0.01519 0.02712 -0.01191 34 16 H 1S 0.29762 -0.12206 -0.01519 0.02712 -0.01202 35 17 H 1S 0.09672 0.14099 -0.00001 -0.10662 0.38643 6 7 8 9 10 O O O O O Eigenvalues -- -0.91424 -0.86679 -0.80707 -0.75643 -0.74760 1 1 C 1S 0.34301 -0.19807 0.05698 0.09024 -0.00443 2 1PX 0.00606 -0.03877 -0.08162 0.28931 0.11041 3 1PY 0.13075 -0.01151 -0.17279 -0.04865 -0.08574 4 1PZ -0.03224 0.06173 0.15828 -0.16508 -0.40698 5 2 C 1S -0.00004 -0.00003 -0.04667 0.05110 -0.00002 6 1PX 0.32108 -0.04997 0.00003 -0.00012 -0.40558 7 1PY 0.00002 -0.00001 -0.41764 0.18745 -0.00007 8 1PZ -0.00003 0.00000 0.09468 0.45052 -0.00012 9 3 C 1S -0.34295 0.19814 0.05696 0.09022 0.00439 10 1PX 0.00608 -0.03879 0.08166 -0.28924 0.11053 11 1PY -0.13076 0.01148 -0.17277 -0.04865 0.08581 12 1PZ 0.03218 -0.06180 0.15829 -0.16492 0.40702 13 4 H 1S 0.18762 -0.12596 -0.10671 0.17757 0.24286 14 5 H 1S -0.18756 0.12603 -0.10671 0.17747 -0.24292 15 6 C 1S -0.23328 0.09582 -0.05502 -0.05217 -0.00086 16 1PX -0.13697 0.08979 -0.17491 -0.04064 0.11811 17 1PY 0.16129 -0.09508 0.03966 0.18522 -0.09104 18 1PZ -0.08469 0.08093 0.01991 -0.20621 -0.29529 19 7 H 1S -0.16034 0.09490 -0.01061 -0.16229 -0.18024 20 8 H 1S -0.16334 0.07197 -0.05234 -0.07467 0.12951 21 9 H 1S -0.13812 0.06621 -0.11939 0.01073 0.08347 22 10 C 1S 0.23327 -0.09585 -0.05501 -0.05217 0.00088 23 1PX -0.13693 0.08980 0.17489 0.04063 0.11806 24 1PY -0.16130 0.09511 0.03968 0.18523 0.09098 25 1PZ 0.08466 -0.08097 0.01992 -0.20607 0.29537 26 11 H 1S 0.13811 -0.06623 -0.11938 0.01071 -0.08346 27 12 H 1S 0.16334 -0.07198 -0.05234 -0.07471 -0.12947 28 13 H 1S 0.16031 -0.09494 -0.01060 -0.16219 0.18031 29 14 O 1S 0.00001 -0.00001 -0.20927 -0.13525 0.00002 30 1PX 0.37176 0.72719 -0.00013 -0.00009 0.10018 31 1PY 0.00006 0.00012 0.66369 0.03285 0.00001 32 1PZ 0.00007 0.00020 0.12366 0.29035 -0.00001 33 15 H 1S 0.17475 0.34980 0.16838 0.06127 0.05318 34 16 H 1S -0.17475 -0.34980 0.16838 0.06128 -0.05319 35 17 H 1S -0.00004 -0.00001 0.01907 0.34040 -0.00008 11 12 13 14 15 O O O O O Eigenvalues -- -0.70810 -0.68504 -0.67614 -0.65197 -0.64556 1 1 C 1S -0.07794 0.02410 -0.01977 0.04052 0.06100 2 1PX -0.19084 0.12350 -0.02797 0.04670 -0.21860 3 1PY 0.19802 0.19555 0.26765 -0.04034 0.25067 4 1PZ -0.21665 0.11757 -0.08548 0.06477 -0.20271 5 2 C 1S 0.09013 -0.01063 0.00001 -0.09728 -0.00003 6 1PX 0.00001 0.00000 0.11079 -0.00011 0.20501 7 1PY 0.02980 -0.00360 0.00000 0.19335 0.00009 8 1PZ -0.02630 -0.16758 0.00004 -0.21503 -0.00005 9 3 C 1S -0.07795 0.02411 0.01976 0.04055 -0.06097 10 1PX 0.19080 -0.12353 -0.02792 -0.04653 -0.21861 11 1PY 0.19805 0.19552 -0.26765 -0.04019 -0.25074 12 1PZ -0.21669 0.11758 0.08546 0.06467 0.20275 13 4 H 1S 0.12432 -0.03087 0.08884 -0.03647 0.20052 14 5 H 1S 0.12433 -0.03088 -0.08882 -0.03637 -0.20053 15 6 C 1S 0.00985 0.00898 -0.01300 0.01892 -0.03563 16 1PX 0.29533 0.23374 0.45508 -0.23513 0.01624 17 1PY -0.23167 0.40754 0.21943 0.00979 -0.40175 18 1PZ 0.04820 0.17906 0.12038 0.15948 0.20564 19 7 H 1S 0.05029 0.06765 0.03378 0.12517 0.17336 20 8 H 1S 0.12762 -0.29983 -0.18061 -0.04002 0.17948 21 9 H 1S 0.13383 0.21802 0.31764 -0.16008 -0.11930 22 10 C 1S 0.00985 0.00898 0.01300 0.01890 0.03564 23 1PX -0.29532 -0.23378 0.45509 0.23515 0.01635 24 1PY -0.23172 0.40750 -0.21938 0.00947 0.40176 25 1PZ 0.04818 0.17902 -0.12040 0.15953 -0.20554 26 11 H 1S 0.13385 0.21801 -0.31763 -0.16019 0.11918 27 12 H 1S 0.12763 -0.29981 0.18063 -0.03981 -0.17951 28 13 H 1S 0.05027 0.06763 -0.03379 0.12524 -0.17327 29 14 O 1S -0.24909 -0.06906 0.00000 -0.11529 -0.00005 30 1PX -0.00014 -0.00002 -0.04039 -0.00012 -0.04355 31 1PY 0.26241 0.13350 0.00003 -0.29356 -0.00010 32 1PZ 0.40545 0.03067 -0.00006 0.69861 0.00024 33 15 H 1S 0.14972 0.04761 -0.02212 0.05530 -0.02611 34 16 H 1S 0.14972 0.04760 0.02212 0.05527 0.02616 35 17 H 1S 0.04292 -0.12780 0.00003 -0.20778 -0.00006 16 17 18 19 20 O O O V V Eigenvalues -- -0.64078 -0.62321 -0.51801 -0.19000 -0.18458 1 1 C 1S 0.01594 -0.00569 -0.00003 -0.12278 -0.02452 2 1PX 0.01162 -0.12605 0.32145 0.49542 -0.19166 3 1PY 0.03196 0.11624 0.39172 0.44756 -0.27182 4 1PZ -0.23131 0.21728 0.13055 0.08124 -0.08482 5 2 C 1S -0.06409 0.00000 0.13107 0.00000 0.15333 6 1PX 0.00001 0.37900 -0.00002 -0.09630 -0.00005 7 1PY 0.02401 0.00005 0.27236 0.00000 0.69420 8 1PZ 0.24522 -0.00003 -0.17005 -0.00001 -0.16831 9 3 C 1S 0.01594 0.00570 -0.00002 0.12278 -0.02451 10 1PX -0.01163 -0.12604 -0.32153 0.49549 0.19171 11 1PY 0.03195 -0.11627 0.39169 -0.44748 -0.27178 12 1PZ -0.23134 -0.21724 0.13053 -0.08121 -0.08480 13 4 H 1S 0.20701 -0.15414 -0.00148 -0.01779 -0.08052 14 5 H 1S 0.20703 0.15410 -0.00148 0.01779 -0.08052 15 6 C 1S -0.01866 -0.01142 0.01913 0.02054 0.05188 16 1PX -0.12623 0.16134 -0.16460 -0.07650 -0.05078 17 1PY -0.02569 -0.17543 -0.13239 -0.02626 0.08906 18 1PZ 0.41841 -0.37201 -0.04429 -0.02277 -0.01741 19 7 H 1S 0.30503 -0.26572 -0.00421 0.00222 0.00921 20 8 H 1S -0.11531 0.22115 0.13394 0.08699 -0.06054 21 9 H 1S -0.14573 0.10592 -0.14895 -0.11188 0.03975 22 10 C 1S -0.01867 0.01143 0.01913 -0.02054 0.05188 23 1PX 0.12624 0.16133 0.16462 -0.07650 0.05076 24 1PY -0.02563 0.17548 -0.13237 0.02625 0.08907 25 1PZ 0.41848 0.37197 -0.04428 0.02277 -0.01741 26 11 H 1S -0.14574 -0.10591 -0.14896 0.11187 0.03974 27 12 H 1S -0.11535 -0.22115 0.13394 -0.08699 -0.06054 28 13 H 1S 0.30508 0.26570 -0.00420 -0.00223 0.00921 29 14 O 1S 0.03926 -0.00002 -0.12571 0.00000 -0.18779 30 1PX 0.00005 -0.04411 0.00002 -0.00978 0.00003 31 1PY 0.08115 -0.00004 0.28318 0.00000 0.17523 32 1PZ -0.24029 0.00008 -0.20560 0.00000 -0.22992 33 15 H 1S -0.02464 -0.02767 0.08824 -0.00254 0.17293 34 16 H 1S -0.02463 0.02769 0.08824 0.00254 0.17293 35 17 H 1S 0.18241 -0.00004 -0.06345 0.00000 -0.01186 21 22 23 24 25 V V V V V Eigenvalues -- -0.05941 -0.04514 -0.03060 -0.02051 -0.01591 1 1 C 1S -0.23256 -0.06867 -0.27404 0.23206 0.28156 2 1PX 0.29394 0.10671 0.24029 0.21145 0.24549 3 1PY -0.26731 -0.06205 -0.20444 -0.25918 -0.20434 4 1PZ -0.21103 -0.00949 -0.20988 0.22383 0.23033 5 2 C 1S 0.00000 0.03622 0.54772 0.09273 0.00003 6 1PX 0.67257 -0.00001 0.00005 0.00000 -0.16857 7 1PY 0.00004 -0.28533 -0.22500 0.15894 -0.00003 8 1PZ 0.00004 -0.04691 -0.33940 0.10273 -0.00005 9 3 C 1S 0.23255 -0.06868 -0.27400 0.23208 -0.28155 10 1PX 0.29390 -0.10674 -0.24029 -0.21142 0.24537 11 1PY 0.26738 -0.06211 -0.20451 -0.25922 0.20431 12 1PZ 0.21101 -0.00951 -0.20982 0.22389 -0.23036 13 4 H 1S 0.02205 0.05614 0.06309 0.09397 0.00690 14 5 H 1S -0.02206 0.05614 0.06312 0.09399 -0.00691 15 6 C 1S -0.03667 -0.02324 0.01955 -0.18509 -0.19163 16 1PX 0.06260 0.03473 -0.00564 0.30027 0.31814 17 1PY -0.05408 -0.03235 0.00345 -0.27226 -0.27775 18 1PZ 0.01654 0.01338 -0.02349 0.16368 0.16657 19 7 H 1S 0.03530 0.00260 0.04600 -0.04075 -0.04105 20 8 H 1S -0.05609 -0.01034 -0.06369 -0.04207 -0.02945 21 9 H 1S -0.04152 -0.01439 -0.03769 -0.02863 -0.04529 22 10 C 1S 0.03668 -0.02325 0.01952 -0.18511 0.19161 23 1PX 0.06260 -0.03475 0.00559 -0.30024 0.31804 24 1PY 0.05410 -0.03237 0.00341 -0.27233 0.27776 25 1PZ -0.01654 0.01339 -0.02347 0.16372 -0.16658 26 11 H 1S 0.04152 -0.01440 -0.03769 -0.02863 0.04527 27 12 H 1S 0.05609 -0.01035 -0.06369 -0.04207 0.02944 28 13 H 1S -0.03530 0.00261 0.04599 -0.04076 0.04106 29 14 O 1S -0.00002 -0.25142 0.06798 0.00946 0.00000 30 1PX 0.01632 0.00013 -0.00004 0.00001 -0.04210 31 1PY -0.00003 -0.43349 0.12292 0.05228 0.00000 32 1PZ 0.00000 -0.23604 0.07220 -0.00627 -0.00001 33 15 H 1S -0.04632 0.52683 -0.13256 -0.03484 0.05604 34 16 H 1S 0.04639 0.52683 -0.13257 -0.03481 -0.05604 35 17 H 1S -0.00002 -0.01167 -0.10793 -0.20423 0.00002 26 27 28 29 30 V V V V V Eigenvalues -- -0.00190 0.01385 0.02387 0.02803 0.04633 1 1 C 1S 0.17841 -0.02955 -0.25660 -0.20550 -0.01972 2 1PX 0.14288 -0.00626 -0.03371 -0.03875 -0.02244 3 1PY -0.04576 0.00649 -0.06766 -0.07816 -0.04664 4 1PZ -0.14048 -0.04144 0.32220 0.28202 0.00581 5 2 C 1S -0.21098 -0.00001 -0.00005 -0.19899 0.00946 6 1PX 0.00004 0.06621 0.01399 0.00001 0.00001 7 1PY -0.03787 0.00002 0.00001 0.04274 0.01584 8 1PZ -0.43612 0.00002 -0.00011 -0.33958 -0.02305 9 3 C 1S 0.17844 0.02953 0.25651 -0.20563 -0.01971 10 1PX -0.14288 -0.00624 -0.03373 0.03879 0.02236 11 1PY -0.04581 -0.00649 0.06758 -0.07816 -0.04653 12 1PZ -0.14042 0.04150 -0.32207 0.28219 0.00583 13 4 H 1S -0.30072 -0.01541 0.52636 0.40337 0.02753 14 5 H 1S -0.30067 0.01548 -0.52617 0.40364 0.02750 15 6 C 1S -0.06541 0.01081 0.02663 0.01660 0.00258 16 1PX 0.12098 -0.02110 -0.06424 -0.05885 0.25524 17 1PY -0.08650 0.01936 0.01596 -0.00670 0.34173 18 1PZ 0.00298 -0.01899 0.09654 0.08773 0.09354 19 7 H 1S 0.06321 0.01416 -0.16342 -0.14919 -0.02714 20 8 H 1S -0.03227 -0.00165 0.04481 0.01934 0.40011 21 9 H 1S -0.05270 0.00059 0.06343 0.07789 -0.38087 22 10 C 1S -0.06543 -0.01081 -0.02663 0.01661 0.00258 23 1PX -0.12099 -0.02109 -0.06422 0.05889 -0.25481 24 1PY -0.08655 -0.01936 -0.01600 -0.00667 0.34103 25 1PZ 0.00300 0.01901 -0.09650 0.08778 0.09338 26 11 H 1S -0.05270 -0.00058 -0.06339 0.07791 -0.38015 27 12 H 1S -0.03227 0.00166 -0.04482 0.01938 0.39935 28 13 H 1S 0.06320 -0.01418 0.16335 -0.14927 -0.02712 29 14 O 1S 0.00310 0.00000 0.00000 0.00433 -0.00161 30 1PX -0.00003 -0.56020 -0.02016 0.00002 0.00000 31 1PY 0.00197 -0.00008 0.00001 0.03658 0.00762 32 1PZ 0.01499 -0.00015 0.00000 0.02211 -0.00187 33 15 H 1S -0.01099 0.58007 0.01767 -0.03191 -0.00148 34 16 H 1S -0.01105 -0.58007 -0.01770 -0.03185 -0.00148 35 17 H 1S 0.60493 -0.00002 0.00012 0.41767 0.01017 31 32 33 34 35 V V V V V Eigenvalues -- 0.04702 0.05102 0.05106 0.08519 0.08601 1 1 C 1S 0.00493 -0.05758 -0.05359 -0.00292 0.00406 2 1PX 0.04724 -0.04493 -0.06196 -0.04704 0.05184 3 1PY 0.05016 0.00016 0.00444 0.04971 -0.04581 4 1PZ 0.00662 0.14063 0.14439 -0.03064 0.04063 5 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0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.78467 22 10 C 1S 0.00000 1.08216 23 1PX 0.00000 0.00000 1.11609 24 1PY 0.00000 0.00000 0.00000 1.13234 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.18901 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.78467 27 12 H 1S 0.00000 0.78901 28 13 H 1S 0.00000 0.00000 0.80959 29 14 O 1S 0.00000 0.00000 0.00000 1.79356 30 1PX 0.00000 0.00000 0.00000 0.00000 1.36723 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.52417 32 1PZ 0.00000 1.77090 33 15 H 1S 0.00000 0.00000 0.66098 34 16 H 1S 0.00000 0.00000 0.00000 0.66098 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80962 Gross orbital populations: 1 1 1 C 1S 1.13980 2 1PX 0.84148 3 1PY 0.95534 4 1PZ 1.09257 5 2 C 1S 1.15234 6 1PX 1.00658 7 1PY 0.71105 8 1PZ 1.07338 9 3 C 1S 1.13980 10 1PX 0.84148 11 1PY 0.95538 12 1PZ 1.09257 13 4 H 1S 0.80253 14 5 H 1S 0.80253 15 6 C 1S 1.08216 16 1PX 1.11606 17 1PY 1.13237 18 1PZ 1.18902 19 7 H 1S 0.80958 20 8 H 1S 0.78900 21 9 H 1S 0.78467 22 10 C 1S 1.08216 23 1PX 1.11609 24 1PY 1.13234 25 1PZ 1.18901 26 11 H 1S 0.78467 27 12 H 1S 0.78901 28 13 H 1S 0.80959 29 14 O 1S 1.79356 30 1PX 1.36723 31 1PY 1.52417 32 1PZ 1.77090 33 15 H 1S 0.66098 34 16 H 1S 0.66098 35 17 H 1S 0.80962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.029185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.029230 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.802533 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.802531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.519607 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.809584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.789004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.784669 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.519600 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.784673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.789007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.809589 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.455860 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.660984 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.660983 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.809620 Mulliken charges: 1 1 C -0.029185 2 C 0.056659 3 C -0.029230 4 H 0.197467 5 H 0.197469 6 C -0.519607 7 H 0.190416 8 H 0.210996 9 H 0.215331 10 C -0.519600 11 H 0.215327 12 H 0.210993 13 H 0.190411 14 O -0.455860 15 H 0.339016 16 H 0.339017 17 H 0.190380 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168282 2 C 0.247039 3 C 0.168239 6 C 0.097136 10 C 0.097131 14 O 0.222173 APT charges: 1 1 C -0.029185 2 C 0.056659 3 C -0.029230 4 H 0.197467 5 H 0.197469 6 C -0.519607 7 H 0.190416 8 H 0.210996 9 H 0.215331 10 C -0.519600 11 H 0.215327 12 H 0.210993 13 H 0.190411 14 O -0.455860 15 H 0.339016 16 H 0.339017 17 H 0.190380 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.168282 2 C 0.247039 3 C 0.168239 6 C 0.097136 10 C 0.097131 14 O 0.222173 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 1.9475 Z= 0.9818 Tot= 2.1810 N-N= 1.625724267587D+02 E-N=-2.729091635805D+02 KE=-2.174114790677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.316144 -0.939533 2 O -1.282205 -1.030747 3 O -1.147957 -0.986274 4 O -1.080107 -0.911104 5 O -0.936584 -0.743876 6 O -0.914237 -0.699609 7 O -0.866793 -0.540608 8 O -0.807065 -0.485381 9 O -0.756431 -0.524270 10 O -0.747599 -0.532736 11 O -0.708098 -0.443456 12 O -0.685038 -0.509069 13 O -0.676142 -0.498637 14 O -0.651972 -0.335757 15 O -0.645561 -0.449887 16 O -0.640778 -0.464514 17 O -0.623206 -0.445597 18 O -0.518014 -0.329519 19 V -0.190004 -0.270309 20 V -0.184578 -0.247671 21 V -0.059407 -0.174744 22 V -0.045145 -0.171150 23 V -0.030604 -0.184176 24 V -0.020513 -0.175924 25 V -0.015912 -0.169886 26 V -0.001900 -0.248117 27 V 0.013853 -0.135041 28 V 0.023875 -0.248520 29 V 0.028029 -0.229530 30 V 0.046326 -0.233082 31 V 0.047024 -0.231571 32 V 0.051023 -0.225066 33 V 0.051055 -0.222977 34 V 0.085192 -0.239507 35 V 0.086005 -0.238908 Total kinetic energy from orbitals=-2.174114790677D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.848 0.001 38.062 0.000 6.089 24.863 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005854 -0.000006445 -0.000003616 2 6 0.000003484 0.000003508 0.000002970 3 6 -0.000001949 -0.000000537 0.000000290 4 1 -0.000003202 0.000002478 0.000000398 5 1 0.000000067 -0.000000137 0.000000000 6 6 -0.000000335 0.000000600 -0.000000158 7 1 0.000000609 -0.000000972 0.000000268 8 1 0.000000441 -0.000000006 0.000000021 9 1 -0.000000428 0.000000337 0.000000511 10 6 -0.000000355 0.000001272 -0.000000648 11 1 -0.000000013 0.000000118 0.000000007 12 1 -0.000000068 -0.000000106 0.000000286 13 1 0.000000351 -0.000000190 0.000000037 14 8 -0.000001274 -0.000003698 0.000000048 15 1 -0.000000445 0.000000989 -0.000000913 16 1 -0.000000293 0.000002778 -0.000000222 17 1 -0.000002443 0.000000013 0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000001877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007172 RMS 0.000001380 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04905 0.00041 0.00048 0.00052 0.01111 Eigenvalues --- 0.01363 0.01842 0.01895 0.02210 0.03427 Eigenvalues --- 0.04094 0.04298 0.04334 0.04343 0.04413 Eigenvalues --- 0.05849 0.06577 0.07072 0.07433 0.09788 Eigenvalues --- 0.09795 0.10118 0.10612 0.10999 0.11019 Eigenvalues --- 0.11716 0.12350 0.12474 0.13146 0.13956 Eigenvalues --- 0.22264 0.24874 0.25080 0.25099 0.25486 Eigenvalues --- 0.25517 0.26051 0.26088 0.26599 0.27411 Eigenvalues --- 0.27684 0.41190 0.44056 0.50471 0.62508 Eigenvectors required to have negative eigenvalues: R5 A4 D1 D13 D19 1 -0.46265 -0.42452 0.27425 -0.27424 -0.21214 D22 D2 D15 D14 D4 1 0.21214 0.20813 -0.20812 -0.18031 0.18031 RFO step: Lambda0=9.011404470D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021665 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68817 0.00000 0.00000 -0.00001 -0.00001 2.68816 R2 2.08187 0.00000 0.00000 -0.00001 -0.00001 2.08186 R3 2.78166 0.00000 0.00000 0.00001 0.00001 2.78167 R4 2.68817 0.00000 0.00000 -0.00001 -0.00001 2.68816 R5 3.36193 0.00000 0.00000 0.00005 0.00005 3.36198 R6 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R7 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 R8 2.78167 0.00000 0.00000 0.00000 0.00000 2.78167 R9 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 R10 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 R11 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 R12 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 R13 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 R14 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 R15 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 R16 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 A1 2.13733 0.00001 0.00000 0.00007 0.00007 2.13740 A2 2.11549 -0.00001 0.00000 -0.00005 -0.00005 2.11545 A3 2.02272 0.00000 0.00000 -0.00002 -0.00002 2.02271 A4 1.52595 0.00000 0.00000 0.00001 0.00001 1.52595 A5 1.86218 0.00000 0.00000 -0.00002 -0.00002 1.86216 A6 2.20947 0.00000 0.00000 -0.00002 -0.00002 2.20945 A7 1.86217 0.00000 0.00000 -0.00001 -0.00001 1.86216 A8 2.20941 0.00000 0.00000 0.00004 0.00004 2.20945 A9 1.76312 0.00000 0.00000 0.00000 0.00000 1.76312 A10 2.13740 0.00000 0.00000 -0.00001 -0.00001 2.13740 A11 2.11544 0.00000 0.00000 0.00001 0.00001 2.11545 A12 2.02270 0.00000 0.00000 0.00000 0.00000 2.02271 A13 2.01411 0.00000 0.00000 -0.00002 -0.00002 2.01410 A14 1.95117 0.00000 0.00000 -0.00001 -0.00001 1.95116 A15 1.94812 0.00000 0.00000 0.00002 0.00002 1.94814 A16 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A17 1.85638 0.00000 0.00000 0.00000 0.00000 1.85638 A18 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 A19 1.94814 0.00000 0.00000 0.00001 0.00001 1.94814 A20 1.95117 0.00000 0.00000 0.00000 0.00000 1.95116 A21 2.01410 0.00000 0.00000 0.00000 0.00000 2.01410 A22 1.82304 0.00000 0.00000 0.00000 0.00000 1.82303 A23 1.85638 0.00000 0.00000 0.00000 0.00000 1.85638 A24 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A25 1.96884 0.00000 0.00000 0.00000 0.00000 1.96884 A26 1.96886 0.00000 0.00000 -0.00002 -0.00002 1.96884 A27 1.81972 0.00000 0.00000 0.00002 0.00002 1.81974 D1 1.15366 0.00000 0.00000 -0.00003 -0.00003 1.15363 D2 -0.70797 0.00000 0.00000 -0.00002 -0.00002 -0.70799 D3 -2.76945 0.00000 0.00000 0.00002 0.00002 -2.76943 D4 -2.12593 0.00000 0.00000 0.00001 0.00001 -2.12593 D5 2.29562 0.00000 0.00000 0.00002 0.00002 2.29564 D6 0.23415 0.00000 0.00000 0.00005 0.00005 0.23420 D7 0.01603 0.00000 0.00000 -0.00038 -0.00038 0.01566 D8 2.14244 0.00000 0.00000 -0.00039 -0.00039 2.14205 D9 -2.10589 0.00000 0.00000 -0.00038 -0.00038 -2.10627 D10 3.02824 0.00000 0.00000 -0.00034 -0.00034 3.02791 D11 -1.12854 0.00000 0.00000 -0.00035 -0.00035 -1.12889 D12 0.90632 0.00000 0.00000 -0.00034 -0.00034 0.90598 D13 -1.15363 0.00000 0.00000 0.00000 0.00000 -1.15363 D14 2.12595 0.00000 0.00000 -0.00003 -0.00003 2.12593 D15 0.70801 0.00000 0.00000 -0.00002 -0.00002 0.70799 D16 -2.29559 0.00000 0.00000 -0.00005 -0.00005 -2.29564 D17 2.76944 0.00000 0.00000 -0.00001 -0.00001 2.76943 D18 -0.23416 0.00000 0.00000 -0.00003 -0.00003 -0.23420 D19 -1.30771 0.00000 0.00000 0.00026 0.00026 -1.30745 D20 2.91908 0.00000 0.00000 0.00025 0.00025 2.91933 D21 -2.91960 0.00000 0.00000 0.00027 0.00027 -2.91933 D22 1.30719 0.00000 0.00000 0.00025 0.00025 1.30745 D23 1.02797 0.00000 0.00000 0.00023 0.00023 1.02820 D24 -1.02842 0.00000 0.00000 0.00022 0.00022 -1.02820 D25 2.10585 0.00000 0.00000 0.00042 0.00042 2.10627 D26 -2.14246 0.00000 0.00000 0.00042 0.00042 -2.14205 D27 -0.01607 0.00000 0.00000 0.00041 0.00041 -0.01566 D28 -0.90637 0.00000 0.00000 0.00039 0.00039 -0.90598 D29 1.12850 0.00000 0.00000 0.00039 0.00039 1.12889 D30 -3.02829 0.00000 0.00000 0.00039 0.00039 -3.02791 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.182154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1017 -DE/DX = 0.0 ! ! R3 R(1,6) 1.472 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4225 -DE/DX = 0.0 ! ! R5 R(2,14) 1.7791 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1017 -DE/DX = 0.0 ! ! R8 R(3,10) 1.472 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1012 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1093 -DE/DX = 0.0 ! ! R11 R(6,9) 1.1107 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1107 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1093 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1012 -DE/DX = 0.0 ! ! R15 R(14,15) 0.9949 -DE/DX = 0.0 ! ! R16 R(14,16) 0.9949 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.4599 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2087 -DE/DX = 0.0 ! ! A3 A(4,1,6) 115.8936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 87.4303 -DE/DX = 0.0 ! ! A5 A(1,2,14) 106.695 -DE/DX = 0.0 ! ! A6 A(1,2,17) 126.5931 -DE/DX = 0.0 ! ! A7 A(3,2,14) 106.6946 -DE/DX = 0.0 ! ! A8 A(3,2,17) 126.5898 -DE/DX = 0.0 ! ! A9 A(14,2,17) 101.0193 -DE/DX = 0.0 ! ! A10 A(2,3,5) 122.4642 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.2057 -DE/DX = 0.0 ! ! A12 A(5,3,10) 115.8923 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.4002 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.7939 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6193 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4491 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.3626 -DE/DX = 0.0 ! ! A18 A(8,6,9) 104.4521 -DE/DX = 0.0 ! ! A19 A(3,10,11) 111.6199 -DE/DX = 0.0 ! ! A20 A(3,10,12) 111.7936 -DE/DX = 0.0 ! ! A21 A(3,10,13) 115.3994 -DE/DX = 0.0 ! ! A22 A(11,10,12) 104.4524 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.3626 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.4493 -DE/DX = 0.0 ! ! A25 A(2,14,15) 112.8062 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.8072 -DE/DX = 0.0 ! ! A27 A(15,14,16) 104.2621 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 66.0999 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -40.5638 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -158.6776 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -121.8069 -DE/DX = 0.0 ! ! D5 D(6,1,2,14) 131.5294 -DE/DX = 0.0 ! ! D6 D(6,1,2,17) 13.4156 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.9187 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 122.7525 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -120.6585 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 173.5056 -DE/DX = 0.0 ! ! D11 D(4,1,6,8) -64.6606 -DE/DX = 0.0 ! ! D12 D(4,1,6,9) 51.9283 -DE/DX = 0.0 ! ! D13 D(1,2,3,5) -66.0982 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 121.8082 -DE/DX = 0.0 ! ! D15 D(14,2,3,5) 40.5659 -DE/DX = 0.0 ! ! D16 D(14,2,3,10) -131.5277 -DE/DX = 0.0 ! ! D17 D(17,2,3,5) 158.677 -DE/DX = 0.0 ! ! D18 D(17,2,3,10) -13.4166 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -74.9263 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 167.251 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) -167.2807 -DE/DX = 0.0 ! ! D22 D(3,2,14,16) 74.8966 -DE/DX = 0.0 ! ! D23 D(17,2,14,15) 58.8985 -DE/DX = 0.0 ! ! D24 D(17,2,14,16) -58.9242 -DE/DX = 0.0 ! ! D25 D(2,3,10,11) 120.6564 -DE/DX = 0.0 ! ! D26 D(2,3,10,12) -122.7541 -DE/DX = 0.0 ! ! D27 D(2,3,10,13) -0.9208 -DE/DX = 0.0 ! ! D28 D(5,3,10,11) -51.9313 -DE/DX = 0.0 ! ! D29 D(5,3,10,12) 64.6583 -DE/DX = 0.0 ! ! D30 D(5,3,10,13) -173.5085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681115 -0.820433 0.000000 2 6 0 0.302018 -1.443706 0.817640 3 6 0 1.285013 -0.820256 -0.000031 4 1 0 -0.817524 -1.079395 -1.062087 5 1 0 1.421477 -1.079117 -1.062129 6 6 0 -1.687889 0.086540 0.574946 7 1 0 -1.609572 0.251696 1.660891 8 1 0 -1.656934 1.089317 0.101681 9 1 0 -2.720597 -0.276743 0.387373 10 6 0 2.291634 0.086869 0.574960 11 1 0 3.324407 -0.276235 0.387408 12 1 0 2.260518 1.089653 0.101721 13 1 0 2.213255 0.251978 1.660908 14 8 0 0.302175 -3.170651 0.390202 15 1 0 -0.483031 -3.658887 0.757446 16 1 0 1.087725 -3.658657 0.757023 17 1 0 0.302076 -1.498628 1.908368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422517 0.000000 3 C 1.966128 1.422517 0.000000 4 H 1.101679 2.217988 2.369763 0.000000 5 H 2.369795 2.218027 1.101673 2.239001 0.000000 6 C 1.471991 2.521960 3.160858 2.190164 3.702287 7 H 2.184045 2.690657 3.505191 3.132691 4.286392 8 H 2.147023 3.281203 3.508827 2.600438 3.941215 9 H 2.145960 3.268506 4.060837 2.523266 4.461125 10 C 3.160856 2.521929 1.471997 3.702291 2.190150 11 H 4.060843 3.268474 2.145972 4.461131 2.523276 12 H 3.508843 3.281184 2.147025 3.941264 2.600404 13 H 3.505147 2.690590 2.184042 4.286359 3.132676 14 O 2.577332 1.779057 2.577326 2.781406 2.781477 15 H 2.944449 2.350947 3.428932 3.174329 3.686898 16 H 3.428906 2.350961 2.944244 3.686696 3.174072 17 H 2.251329 1.092110 2.251298 3.202009 3.202015 6 7 8 9 10 6 C 0.000000 7 H 1.101221 0.000000 8 H 1.109279 1.770590 0.000000 9 H 1.110695 1.770727 1.754742 0.000000 10 C 3.979523 4.052878 4.101230 5.028903 0.000000 11 H 5.028905 5.122950 5.173019 6.045004 1.110694 12 H 4.101231 4.255676 3.917452 5.173021 1.109279 13 H 4.052852 3.822827 4.255665 5.122922 1.101221 14 O 3.821489 4.120908 4.697731 4.184718 3.821455 15 H 3.938682 4.168689 4.934928 4.072168 4.665057 16 H 4.665157 4.835623 5.523213 5.106594 3.938465 17 H 2.872409 2.603704 3.714741 3.597635 2.872302 11 12 13 14 15 11 H 0.000000 12 H 1.754744 0.000000 13 H 1.770726 1.770592 0.000000 14 O 4.184679 4.697714 4.120838 0.000000 15 H 5.106451 5.523194 4.835397 0.994882 0.000000 16 H 4.071872 4.934705 4.168560 0.994885 1.570756 17 H 3.597506 3.714656 2.603548 2.258426 2.570551 16 17 16 H 0.000000 17 H 2.570713 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983098 -0.234183 -0.418884 2 6 0 -0.000035 0.389091 0.398756 3 6 0 -0.983030 -0.234359 -0.418915 4 1 0 1.119507 0.024779 -1.480971 5 1 0 -1.119494 0.024502 -1.481013 6 6 0 1.989871 -1.141156 0.156062 7 1 0 1.911554 -1.306312 1.242007 8 1 0 1.958916 -2.143933 -0.317203 9 1 0 3.022580 -0.777874 -0.031511 10 6 0 -1.989652 -1.141483 0.156076 11 1 0 -3.022424 -0.778379 -0.031476 12 1 0 -1.958536 -2.144267 -0.317163 13 1 0 -1.911273 -1.306592 1.242024 14 8 0 -0.000191 2.116036 -0.028682 15 1 0 0.785015 2.604271 0.338562 16 1 0 -0.785741 2.604042 0.338139 17 1 0 -0.000093 0.444013 1.489484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3549981 2.9314243 1.7473671 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb- 2018|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint i ntegral=grid=ultrafine pop=full||Title Card Required||1,1|C,-0.6811145 5,-0.82043342,0.|C,0.30201845,-1.44370642,0.81764|C,1.28501345,-0.8202 5642,-0.000031|H,-0.81752355,-1.07939542,-1.062087|H,1.42147745,-1.079 11742,-1.062129|C,-1.68788855,0.08653958,0.574946|H,-1.60957155,0.2516 9558,1.660891|H,-1.65693355,1.08931658,0.101681|H,-2.72059655,-0.27674 342,0.387373|C,2.29163445,0.08686858,0.57496|H,3.32440745,-0.27623542, 0.387408|H,2.26051845,1.08965258,0.101721|H,2.21325545,0.25197758,1.66 0908|O,0.30217545,-3.17065142,0.390202|H,-0.48303055,-3.65888742,0.757 446|H,1.08772545,-3.65865742,0.757023|H,0.30207645,-1.49862842,1.90836 8||Version=EM64W-G09RevD.01|State=1-A|HF=0.2433391|RMSD=5.538e-009|RMS F=1.877e-006|Dipole=0.0001751,-0.7662038,0.3862713|Polar=0.,0.,0.,0.,0 .,0.|PG=C01 [X(C5H11O1)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:12:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\7TS.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.68111455,-0.82043342,0. C,0,0.30201845,-1.44370642,0.81764 C,0,1.28501345,-0.82025642,-0.000031 H,0,-0.81752355,-1.07939542,-1.062087 H,0,1.42147745,-1.07911742,-1.062129 C,0,-1.68788855,0.08653958,0.574946 H,0,-1.60957155,0.25169558,1.660891 H,0,-1.65693355,1.08931658,0.101681 H,0,-2.72059655,-0.27674342,0.387373 C,0,2.29163445,0.08686858,0.57496 H,0,3.32440745,-0.27623542,0.387408 H,0,2.26051845,1.08965258,0.101721 H,0,2.21325545,0.25197758,1.660908 O,0,0.30217545,-3.17065142,0.390202 H,0,-0.48303055,-3.65888742,0.757446 H,0,1.08772545,-3.65865742,0.757023 H,0,0.30207645,-1.49862842,1.908368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1017 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.472 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4225 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.7791 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1017 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.472 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1012 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.1107 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1107 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1093 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1012 calculate D2E/DX2 analytically ! ! R15 R(14,15) 0.9949 calculate D2E/DX2 analytically ! ! R16 R(14,16) 0.9949 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.4599 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.2087 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 115.8936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 87.4303 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 106.695 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 126.5931 calculate D2E/DX2 analytically ! ! A7 A(3,2,14) 106.6946 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 126.5898 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 101.0193 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 122.4642 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.2057 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 115.8923 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.4002 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.7939 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.6193 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4491 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.3626 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 104.4521 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 111.6199 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 111.7936 calculate D2E/DX2 analytically ! ! A21 A(3,10,13) 115.3994 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 104.4524 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 106.3626 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 106.4493 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 112.8062 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 112.8072 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 104.2621 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 66.0999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -40.5638 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -158.6776 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -121.8069 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,14) 131.5294 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,17) 13.4156 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.9187 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 122.7525 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) -120.6585 calculate D2E/DX2 analytically ! ! D10 D(4,1,6,7) 173.5056 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,8) -64.6606 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,9) 51.9283 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,5) -66.0982 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 121.8082 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,5) 40.5659 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,10) -131.5277 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,5) 158.677 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,10) -13.4166 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) -74.9263 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) 167.251 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) -167.2807 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,16) 74.8966 calculate D2E/DX2 analytically ! ! D23 D(17,2,14,15) 58.8985 calculate D2E/DX2 analytically ! ! D24 D(17,2,14,16) -58.9242 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,11) 120.6564 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,12) -122.7541 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,13) -0.9208 calculate D2E/DX2 analytically ! ! D28 D(5,3,10,11) -51.9313 calculate D2E/DX2 analytically ! ! D29 D(5,3,10,12) 64.6583 calculate D2E/DX2 analytically ! ! D30 D(5,3,10,13) -173.5085 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 6 0 -0.681115 -0.820433 0.000000 2 6 0 0.302018 -1.443706 0.817640 3 6 0 1.285013 -0.820256 -0.000031 4 1 0 -0.817524 -1.079395 -1.062087 5 1 0 1.421477 -1.079117 -1.062129 6 6 0 -1.687889 0.086540 0.574946 7 1 0 -1.609572 0.251696 1.660891 8 1 0 -1.656934 1.089317 0.101681 9 1 0 -2.720597 -0.276743 0.387373 10 6 0 2.291634 0.086869 0.574960 11 1 0 3.324407 -0.276235 0.387408 12 1 0 2.260518 1.089653 0.101721 13 1 0 2.213255 0.251978 1.660908 14 8 0 0.302175 -3.170651 0.390202 15 1 0 -0.483031 -3.658887 0.757446 16 1 0 1.087725 -3.658657 0.757023 17 1 0 0.302076 -1.498628 1.908368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422517 0.000000 3 C 1.966128 1.422517 0.000000 4 H 1.101679 2.217988 2.369763 0.000000 5 H 2.369795 2.218027 1.101673 2.239001 0.000000 6 C 1.471991 2.521960 3.160858 2.190164 3.702287 7 H 2.184045 2.690657 3.505191 3.132691 4.286392 8 H 2.147023 3.281203 3.508827 2.600438 3.941215 9 H 2.145960 3.268506 4.060837 2.523266 4.461125 10 C 3.160856 2.521929 1.471997 3.702291 2.190150 11 H 4.060843 3.268474 2.145972 4.461131 2.523276 12 H 3.508843 3.281184 2.147025 3.941264 2.600404 13 H 3.505147 2.690590 2.184042 4.286359 3.132676 14 O 2.577332 1.779057 2.577326 2.781406 2.781477 15 H 2.944449 2.350947 3.428932 3.174329 3.686898 16 H 3.428906 2.350961 2.944244 3.686696 3.174072 17 H 2.251329 1.092110 2.251298 3.202009 3.202015 6 7 8 9 10 6 C 0.000000 7 H 1.101221 0.000000 8 H 1.109279 1.770590 0.000000 9 H 1.110695 1.770727 1.754742 0.000000 10 C 3.979523 4.052878 4.101230 5.028903 0.000000 11 H 5.028905 5.122950 5.173019 6.045004 1.110694 12 H 4.101231 4.255676 3.917452 5.173021 1.109279 13 H 4.052852 3.822827 4.255665 5.122922 1.101221 14 O 3.821489 4.120908 4.697731 4.184718 3.821455 15 H 3.938682 4.168689 4.934928 4.072168 4.665057 16 H 4.665157 4.835623 5.523213 5.106594 3.938465 17 H 2.872409 2.603704 3.714741 3.597635 2.872302 11 12 13 14 15 11 H 0.000000 12 H 1.754744 0.000000 13 H 1.770726 1.770592 0.000000 14 O 4.184679 4.697714 4.120838 0.000000 15 H 5.106451 5.523194 4.835397 0.994882 0.000000 16 H 4.071872 4.934705 4.168560 0.994885 1.570756 17 H 3.597506 3.714656 2.603548 2.258426 2.570551 16 17 16 H 0.000000 17 H 2.570713 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983098 -0.234183 -0.418884 2 6 0 -0.000035 0.389091 0.398756 3 6 0 -0.983030 -0.234359 -0.418915 4 1 0 1.119507 0.024779 -1.480971 5 1 0 -1.119494 0.024502 -1.481013 6 6 0 1.989871 -1.141156 0.156062 7 1 0 1.911554 -1.306312 1.242007 8 1 0 1.958916 -2.143933 -0.317203 9 1 0 3.022580 -0.777874 -0.031511 10 6 0 -1.989652 -1.141483 0.156076 11 1 0 -3.022424 -0.778379 -0.031476 12 1 0 -1.958536 -2.144267 -0.317163 13 1 0 -1.911273 -1.306592 1.242024 14 8 0 -0.000191 2.116036 -0.028682 15 1 0 0.785015 2.604271 0.338562 16 1 0 -0.785741 2.604042 0.338139 17 1 0 -0.000093 0.444013 1.489484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3549981 2.9314243 1.7473671 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.857785704187 -0.442541118682 -0.791575771487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.000065781827 0.735275160845 0.753539903806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.857657758192 -0.442873593337 -0.791634352997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 2.115561620576 0.046826000906 -2.798629330785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -2.115537080965 0.046302942439 -2.798708699282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 3.760311916129 -2.156472726240 0.294914709711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.612314066001 -2.468572255503 2.347053355088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.701814420129 -4.051446597000 -0.599426528569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 5.711847582180 -1.469968401615 -0.059546890212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 -3.759896693725 -2.157090384151 0.294941165877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.711554450536 -1.470922212221 -0.059480749798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.701096998938 -4.052077546351 -0.599350939524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.611782017686 -2.469101256228 2.347085480432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O14 Shell 14 SP 6 bf 29 - 32 -0.000360706099 3.998728257561 -0.054200854983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.483464090153 4.921359784300 0.639789728963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -1.484834571668 4.920926750594 0.638990374809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 35 - 35 -0.000175329882 0.839062699575 2.814717109276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.5724267587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\7TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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. SCF Done: E(RPM6) = 0.243339067904 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0112 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 35 NOA= 18 NOB= 18 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=879587. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=3.30D-01 Max=4.92D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=5.12D-02 Max=2.23D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.09D-02 Max=6.84D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=1.17D-03 Max=7.19D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.08D-04 Max=7.33D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=1.42D-05 Max=1.10D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=1.76D-06 Max=9.04D-06 NDo= 54 LinEq1: Iter= 7 NonCon= 22 RMS=2.40D-07 Max=1.24D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 3 RMS=3.10D-08 Max=1.92D-07 NDo= 54 LinEq1: Iter= 9 NonCon= 0 RMS=4.04D-09 Max=2.30D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31614 -1.28221 -1.14796 -1.08011 -0.93658 Alpha occ. eigenvalues -- -0.91424 -0.86679 -0.80707 -0.75643 -0.74760 Alpha occ. eigenvalues -- -0.70810 -0.68504 -0.67614 -0.65197 -0.64556 Alpha occ. eigenvalues -- -0.64078 -0.62321 -0.51801 Alpha virt. eigenvalues -- -0.19000 -0.18458 -0.05941 -0.04514 -0.03060 Alpha virt. eigenvalues -- -0.02051 -0.01591 -0.00190 0.01385 0.02387 Alpha virt. eigenvalues -- 0.02803 0.04633 0.04702 0.05102 0.05106 Alpha virt. eigenvalues -- 0.08519 0.08601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31614 -1.28221 -1.14796 -1.08011 -0.93658 1 1 C 1S 0.16441 0.42261 0.34714 0.02125 -0.24964 2 1PX -0.05740 -0.12474 0.14699 0.23309 0.00860 3 1PY 0.03376 0.02522 -0.06841 -0.18122 0.00605 4 1PZ 0.03424 0.07607 0.05387 -0.00848 0.28714 5 2 C 1S 0.25430 0.46736 -0.00001 -0.32519 0.37888 6 1PX -0.00001 0.00002 0.18778 -0.00001 0.00001 7 1PY 0.03172 -0.16014 0.00002 -0.01927 0.07683 8 1PZ -0.05257 -0.13382 0.00000 0.06214 0.36900 9 3 C 1S 0.16442 0.42261 -0.34713 0.02127 -0.24969 10 1PX 0.05739 0.12474 0.14698 -0.23306 -0.00860 11 1PY 0.03377 0.02524 0.06842 -0.18126 0.00604 12 1PZ 0.03424 0.07608 -0.05388 -0.00848 0.28716 13 4 H 1S 0.06059 0.14933 0.12871 0.01154 -0.27052 14 5 H 1S 0.06059 0.14932 -0.12871 0.01156 -0.27055 15 6 C 1S 0.05783 0.18715 0.45447 0.46154 0.10474 16 1PX -0.02691 -0.07610 -0.04874 0.02269 0.04527 17 1PY 0.02154 0.05397 0.05592 -0.01548 -0.04295 18 1PZ -0.00530 -0.01993 -0.03542 -0.01850 0.12900 19 7 H 1S 0.02508 0.07707 0.18232 0.19493 0.12528 20 8 H 1S 0.01917 0.06681 0.18231 0.21306 0.03646 21 9 H 1S 0.01887 0.06113 0.18859 0.21128 0.04902 22 10 C 1S 0.05784 0.18716 -0.45446 0.46155 0.10477 23 1PX 0.02690 0.07609 -0.04873 -0.02269 -0.04527 24 1PY 0.02155 0.05399 -0.05593 -0.01548 -0.04297 25 1PZ -0.00530 -0.01993 0.03542 -0.01850 0.12902 26 11 H 1S 0.01887 0.06113 -0.18858 0.21128 0.04904 27 12 H 1S 0.01917 0.06682 -0.18230 0.21306 0.03648 28 13 H 1S 0.02509 0.07707 -0.18231 0.19494 0.12531 29 14 O 1S 0.79467 -0.32159 0.00001 0.02723 -0.03971 30 1PX -0.00005 0.00003 0.03313 -0.00002 0.00010 31 1PY 0.09829 -0.13962 0.00001 0.12832 -0.12353 32 1PZ 0.13944 -0.05599 0.00000 0.00039 0.09935 33 15 H 1S 0.29762 -0.12206 0.01519 0.02712 -0.01191 34 16 H 1S 0.29762 -0.12206 -0.01519 0.02712 -0.01202 35 17 H 1S 0.09672 0.14099 -0.00001 -0.10662 0.38643 6 7 8 9 10 O O O O O Eigenvalues -- -0.91424 -0.86679 -0.80707 -0.75643 -0.74760 1 1 C 1S 0.34301 -0.19807 0.05698 0.09024 -0.00443 2 1PX 0.00606 -0.03877 -0.08162 0.28931 0.11041 3 1PY 0.13075 -0.01151 -0.17279 -0.04865 -0.08574 4 1PZ -0.03224 0.06173 0.15828 -0.16508 -0.40698 5 2 C 1S -0.00004 -0.00003 -0.04667 0.05110 -0.00002 6 1PX 0.32108 -0.04997 0.00003 -0.00012 -0.40558 7 1PY 0.00002 -0.00001 -0.41764 0.18745 -0.00007 8 1PZ -0.00003 0.00000 0.09468 0.45052 -0.00012 9 3 C 1S -0.34295 0.19814 0.05696 0.09022 0.00439 10 1PX 0.00608 -0.03879 0.08166 -0.28924 0.11053 11 1PY -0.13076 0.01148 -0.17277 -0.04865 0.08581 12 1PZ 0.03218 -0.06180 0.15829 -0.16492 0.40702 13 4 H 1S 0.18762 -0.12596 -0.10671 0.17757 0.24286 14 5 H 1S -0.18756 0.12603 -0.10671 0.17747 -0.24292 15 6 C 1S -0.23328 0.09582 -0.05502 -0.05217 -0.00086 16 1PX -0.13697 0.08979 -0.17491 -0.04064 0.11811 17 1PY 0.16129 -0.09508 0.03966 0.18522 -0.09104 18 1PZ -0.08469 0.08093 0.01991 -0.20621 -0.29529 19 7 H 1S -0.16034 0.09490 -0.01061 -0.16229 -0.18024 20 8 H 1S -0.16334 0.07197 -0.05234 -0.07467 0.12951 21 9 H 1S -0.13812 0.06621 -0.11939 0.01073 0.08347 22 10 C 1S 0.23327 -0.09585 -0.05501 -0.05217 0.00088 23 1PX -0.13693 0.08980 0.17489 0.04063 0.11806 24 1PY -0.16130 0.09511 0.03968 0.18523 0.09098 25 1PZ 0.08466 -0.08097 0.01992 -0.20607 0.29537 26 11 H 1S 0.13811 -0.06623 -0.11938 0.01071 -0.08346 27 12 H 1S 0.16334 -0.07198 -0.05234 -0.07471 -0.12947 28 13 H 1S 0.16031 -0.09494 -0.01060 -0.16219 0.18031 29 14 O 1S 0.00001 -0.00001 -0.20927 -0.13525 0.00002 30 1PX 0.37176 0.72719 -0.00013 -0.00009 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0.01147 0.00437 -0.00819 0.01860 -0.04082 18 1PZ -0.02415 -0.00441 0.02218 -0.00532 0.02814 19 7 H 1S 0.00330 0.00343 0.06565 0.00025 0.50329 20 8 H 1S 0.03410 0.00640 -0.00072 -0.00502 0.49247 21 9 H 1S -0.06336 -0.01461 -0.00368 0.00320 0.48884 22 10 C 1S -0.26166 0.18675 0.01102 -0.00534 -0.00468 23 1PX -0.37917 0.21353 0.01118 -0.00576 -0.00194 24 1PY -0.13351 0.21864 0.01861 -0.00819 -0.00972 25 1PZ 0.20094 -0.03150 -0.00532 0.02217 0.00002 26 11 H 1S 0.05083 0.00444 0.00320 -0.00368 -0.00359 27 12 H 1S -0.05948 -0.01792 -0.00502 -0.00072 0.00781 28 13 H 1S 0.01345 -0.00270 0.00025 0.06565 -0.00042 29 14 O 1S -0.09979 -0.01360 -0.01363 -0.01363 0.00872 30 1PX -0.00506 0.00670 0.00238 -0.00238 0.00103 31 1PY 0.12586 0.02770 0.02118 0.02118 -0.02050 32 1PZ -0.12343 -0.01915 -0.02773 -0.02773 0.00851 33 15 H 1S 0.08576 0.02281 0.01361 0.01104 -0.00116 34 16 H 1S 0.07591 0.00811 0.01105 0.01362 -0.00576 35 17 H 1S -0.03705 -0.03099 0.06847 0.06847 -0.00966 16 17 18 19 20 16 1PX 1.11606 17 1PY 0.09809 1.13237 18 1PZ -0.06229 0.05449 1.18902 19 7 H 1S -0.09789 -0.09643 0.82608 0.80958 20 8 H 1S -0.05150 -0.73798 -0.37311 0.03792 0.78900 21 9 H 1S 0.75714 0.29750 -0.15577 0.03864 0.05765 22 10 C 1S 0.00194 -0.00972 0.00002 -0.00042 0.00781 23 1PX -0.00995 -0.01452 -0.00236 0.00046 0.01814 24 1PY 0.01453 -0.01485 0.00399 -0.00088 0.00332 25 1PZ 0.00236 0.00399 -0.00032 -0.00025 -0.00450 26 11 H 1S 0.01628 0.00388 0.00403 -0.00010 -0.01100 27 12 H 1S -0.01814 0.00332 -0.00450 0.00129 0.00655 28 13 H 1S -0.00046 -0.00088 -0.00025 0.00065 0.00129 29 14 O 1S -0.00571 0.02358 -0.00096 0.00104 -0.01740 30 1PX -0.00321 -0.00017 -0.00156 0.00042 0.00071 31 1PY 0.01752 -0.03695 0.00308 -0.00419 0.02390 32 1PZ -0.00319 0.02613 0.00163 0.00156 -0.02136 33 15 H 1S -0.00319 -0.01285 -0.00119 0.00070 0.01252 34 16 H 1S 0.00457 -0.01860 0.00067 -0.00109 0.01464 35 17 H 1S 0.00730 -0.00352 0.00779 0.01781 -0.00244 21 22 23 24 25 21 9 H 1S 0.78467 22 10 C 1S -0.00359 1.08216 23 1PX -0.01628 -0.04178 1.11609 24 1PY 0.00388 -0.04082 -0.09809 1.13234 25 1PZ 0.00403 0.02814 0.06228 0.05450 1.18901 26 11 H 1S 0.01540 0.48884 -0.75719 0.29737 -0.15576 27 12 H 1S -0.01100 0.49247 0.05161 -0.73798 -0.37310 28 13 H 1S -0.00010 0.50329 0.09793 -0.09639 0.82609 29 14 O 1S 0.01150 0.00872 0.00570 0.02358 -0.00096 30 1PX -0.00178 -0.00103 -0.00321 0.00016 0.00155 31 1PY -0.01455 -0.02050 -0.01751 -0.03695 0.00308 32 1PZ 0.01447 0.00852 0.00319 0.02613 0.00163 33 15 H 1S -0.00928 -0.00576 -0.00457 -0.01860 0.00067 34 16 H 1S -0.00725 -0.00116 0.00319 -0.01285 -0.00119 35 17 H 1S 0.00452 -0.00966 -0.00730 -0.00352 0.00779 26 27 28 29 30 26 11 H 1S 0.78467 27 12 H 1S 0.05765 0.78901 28 13 H 1S 0.03864 0.03792 0.80959 29 14 O 1S 0.01150 -0.01740 0.00104 1.79356 30 1PX 0.00177 -0.00070 -0.00042 0.00008 1.36723 31 1PY -0.01455 0.02390 -0.00419 -0.17016 0.00002 32 1PZ 0.01447 -0.02136 0.00156 -0.21503 -0.00009 33 15 H 1S -0.00725 0.01464 -0.00109 0.34888 0.65668 34 16 H 1S -0.00929 0.01252 0.00070 0.34888 -0.65700 35 17 H 1S 0.00452 -0.00244 0.01782 0.00094 0.00001 31 32 33 34 35 31 1PY 1.52417 32 1PZ -0.14282 1.77090 33 15 H 1S 0.43494 0.34885 0.66098 34 16 H 1S 0.43474 0.34850 0.02940 0.66098 35 17 H 1S 0.00854 -0.03465 0.01378 0.01378 0.80962 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13980 2 1PX 0.00000 0.84148 3 1PY 0.00000 0.00000 0.95534 4 1PZ 0.00000 0.00000 0.00000 1.09257 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15234 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.07338 9 3 C 1S 0.00000 0.00000 0.00000 1.13980 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84148 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95538 12 1PZ 0.00000 1.09257 13 4 H 1S 0.00000 0.00000 0.80253 14 5 H 1S 0.00000 0.00000 0.00000 0.80253 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.08216 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.11606 17 1PY 0.00000 1.13237 18 1PZ 0.00000 0.00000 1.18902 19 7 H 1S 0.00000 0.00000 0.00000 0.80958 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.78900 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.78467 22 10 C 1S 0.00000 1.08216 23 1PX 0.00000 0.00000 1.11609 24 1PY 0.00000 0.00000 0.00000 1.13234 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.18901 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.78467 27 12 H 1S 0.00000 0.78901 28 13 H 1S 0.00000 0.00000 0.80959 29 14 O 1S 0.00000 0.00000 0.00000 1.79356 30 1PX 0.00000 0.00000 0.00000 0.00000 1.36723 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.52417 32 1PZ 0.00000 1.77090 33 15 H 1S 0.00000 0.00000 0.66098 34 16 H 1S 0.00000 0.00000 0.00000 0.66098 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.80962 Gross orbital populations: 1 1 1 C 1S 1.13980 2 1PX 0.84148 3 1PY 0.95534 4 1PZ 1.09257 5 2 C 1S 1.15234 6 1PX 1.00658 7 1PY 0.71105 8 1PZ 1.07338 9 3 C 1S 1.13980 10 1PX 0.84148 11 1PY 0.95538 12 1PZ 1.09257 13 4 H 1S 0.80253 14 5 H 1S 0.80253 15 6 C 1S 1.08216 16 1PX 1.11606 17 1PY 1.13237 18 1PZ 1.18902 19 7 H 1S 0.80958 20 8 H 1S 0.78900 21 9 H 1S 0.78467 22 10 C 1S 1.08216 23 1PX 1.11609 24 1PY 1.13234 25 1PZ 1.18901 26 11 H 1S 0.78467 27 12 H 1S 0.78901 28 13 H 1S 0.80959 29 14 O 1S 1.79356 30 1PX 1.36723 31 1PY 1.52417 32 1PZ 1.77090 33 15 H 1S 0.66098 34 16 H 1S 0.66098 35 17 H 1S 0.80962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.029185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943341 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.029230 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.802533 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.802531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.519606 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.809584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.789004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.784669 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.519600 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.784673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.789007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.809589 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.455860 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.660984 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.660983 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.809620 Mulliken charges: 1 1 C -0.029185 2 C 0.056659 3 C -0.029230 4 H 0.197467 5 H 0.197469 6 C -0.519606 7 H 0.190416 8 H 0.210996 9 H 0.215331 10 C -0.519600 11 H 0.215327 12 H 0.210993 13 H 0.190411 14 O -0.455860 15 H 0.339016 16 H 0.339017 17 H 0.190380 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168282 2 C 0.247039 3 C 0.168239 6 C 0.097136 10 C 0.097131 14 O 0.222173 APT charges: 1 1 C 0.142012 2 C 0.535065 3 C 0.141913 4 H 0.228375 5 H 0.228383 6 C -0.947245 7 H 0.231491 8 H 0.286434 9 H 0.302665 10 C -0.947211 11 H 0.302657 12 H 0.286428 13 H 0.231483 14 O -0.831158 15 H 0.316144 16 H 0.316126 17 H 0.176407 Sum of APT charges = 0.99997 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.370387 2 C 0.711472 3 C 0.370296 6 C -0.126655 10 C -0.126643 14 O -0.198888 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 1.9475 Z= 0.9818 Tot= 2.1810 N-N= 1.625724267587D+02 E-N=-2.729091635773D+02 KE=-2.174114790843D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.316144 -0.939533 2 O -1.282205 -1.030747 3 O -1.147957 -0.986274 4 O -1.080107 -0.911104 5 O -0.936584 -0.743876 6 O -0.914237 -0.699609 7 O -0.866793 -0.540608 8 O -0.807065 -0.485381 9 O -0.756431 -0.524270 10 O -0.747599 -0.532736 11 O -0.708098 -0.443456 12 O -0.685038 -0.509069 13 O -0.676142 -0.498637 14 O -0.651972 -0.335757 15 O -0.645561 -0.449887 16 O -0.640778 -0.464514 17 O -0.623206 -0.445597 18 O -0.518014 -0.329519 19 V -0.190004 -0.270309 20 V -0.184578 -0.247671 21 V -0.059407 -0.174744 22 V -0.045145 -0.171150 23 V -0.030604 -0.184176 24 V -0.020513 -0.175924 25 V -0.015912 -0.169886 26 V -0.001900 -0.248117 27 V 0.013853 -0.135041 28 V 0.023875 -0.248520 29 V 0.028029 -0.229530 30 V 0.046326 -0.233082 31 V 0.047024 -0.231571 32 V 0.051023 -0.225066 33 V 0.051055 -0.222977 34 V 0.085192 -0.239507 35 V 0.086005 -0.238908 Total kinetic energy from orbitals=-2.174114790843D+01 Exact polarizability: 85.433 0.001 59.831 0.000 9.068 34.592 Approx polarizability: 54.848 0.001 38.062 0.000 6.089 24.863 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 --- -401.2971 -1.6696 -1.0078 -0.0470 -0.0026 0.7527 Low frequencies --- 0.8764 78.0407 82.9976 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 78.4151983 140.2793032 28.7490558 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 -- -401.2971 78.0407 82.9976 Red. masses -- 6.4065 1.0303 1.0234 Frc consts -- 0.6079 0.0037 0.0042 IR Inten -- 525.6194 0.0020 1.5540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.07 -0.03 0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.00 0.44 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.07 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.01 0.13 0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 5 1 0.01 0.13 0.05 0.01 0.01 -0.01 0.00 -0.01 0.00 6 6 -0.19 -0.04 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 7 1 -0.19 -0.04 -0.03 0.23 0.32 0.09 -0.23 -0.29 -0.05 8 1 -0.14 -0.04 -0.01 -0.27 -0.12 0.31 0.30 0.13 -0.26 9 1 -0.24 0.06 -0.03 0.02 -0.21 -0.32 -0.01 0.24 0.36 10 6 0.19 -0.04 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 11 1 0.24 0.06 -0.03 0.02 0.21 0.32 0.01 0.24 0.36 12 1 0.14 -0.04 -0.01 -0.27 0.12 -0.30 -0.30 0.13 -0.26 13 1 0.19 -0.04 -0.03 0.23 -0.32 -0.09 0.23 -0.29 -0.05 14 8 0.00 -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 15 1 0.04 -0.21 0.19 0.04 -0.02 -0.11 0.00 0.00 -0.03 16 1 -0.04 -0.21 0.19 0.04 0.02 0.11 0.00 0.00 -0.03 17 1 0.00 0.25 0.09 -0.01 0.00 0.00 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 112.2898 153.0833 189.4910 Red. masses -- 1.1950 2.4363 2.6646 Frc consts -- 0.0089 0.0336 0.0564 IR Inten -- 25.9234 1.5504 44.4823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.10 0.02 0.00 -0.03 -0.07 -0.05 2 6 -0.03 0.00 0.00 -0.10 0.00 0.00 0.00 0.01 -0.04 3 6 -0.02 -0.02 0.00 -0.10 -0.02 0.00 0.03 -0.07 -0.05 4 1 -0.02 0.05 0.00 -0.15 -0.03 -0.02 -0.05 -0.12 -0.06 5 1 -0.02 -0.05 0.00 -0.15 0.03 0.02 0.05 -0.12 -0.06 6 6 -0.01 0.03 -0.01 -0.01 0.14 0.02 0.14 0.15 0.01 7 1 0.05 0.08 0.00 0.01 0.17 0.03 0.21 0.27 0.03 8 1 -0.06 0.00 0.04 0.10 0.12 0.06 0.30 0.09 0.14 9 1 -0.01 -0.01 -0.09 -0.05 0.25 0.00 0.06 0.32 -0.08 10 6 -0.01 -0.03 0.01 -0.01 -0.14 -0.02 -0.14 0.15 0.01 11 1 -0.01 0.01 0.09 -0.05 -0.25 0.00 -0.06 0.32 -0.08 12 1 -0.06 0.00 -0.04 0.10 -0.12 -0.06 -0.30 0.09 0.14 13 1 0.05 -0.08 0.00 0.01 -0.17 -0.03 -0.21 0.27 0.03 14 8 0.10 0.00 0.00 0.21 0.00 0.00 0.00 -0.18 0.06 15 1 -0.26 0.11 0.62 0.44 -0.25 -0.17 0.01 -0.21 0.14 16 1 -0.26 -0.11 -0.62 0.44 0.25 0.18 -0.01 -0.21 0.14 17 1 -0.04 0.00 0.00 -0.12 0.00 0.00 0.00 -0.08 -0.03 7 8 9 A A A Frequencies -- 211.1207 296.8540 311.7958 Red. masses -- 3.1868 3.7108 2.1234 Frc consts -- 0.0837 0.1927 0.1216 IR Inten -- 10.5484 3.3007 12.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.15 0.13 0.18 -0.05 0.07 0.17 0.08 2 6 0.00 -0.01 0.23 0.00 0.00 -0.07 -0.11 0.00 0.00 3 6 0.02 0.07 0.15 -0.13 0.18 -0.05 0.07 -0.17 -0.08 4 1 -0.08 0.23 0.17 0.18 0.25 -0.01 0.17 0.40 0.14 5 1 0.08 0.23 0.17 -0.18 0.25 -0.01 0.17 -0.40 -0.14 6 6 0.07 0.01 -0.11 -0.09 0.03 0.06 -0.03 -0.01 -0.06 7 1 0.25 -0.12 -0.12 -0.26 0.03 0.05 -0.02 -0.15 -0.08 8 1 0.00 0.07 -0.23 -0.22 0.03 0.05 -0.22 0.05 -0.20 9 1 0.04 0.04 -0.24 0.01 -0.18 0.21 0.03 -0.18 -0.05 10 6 -0.07 0.01 -0.11 0.09 0.03 0.06 -0.03 0.01 0.06 11 1 -0.04 0.04 -0.23 -0.01 -0.18 0.21 0.03 0.18 0.05 12 1 -0.01 0.07 -0.23 0.22 0.03 0.05 -0.22 -0.05 0.20 13 1 -0.25 -0.12 -0.12 0.26 0.03 0.05 -0.02 0.15 0.08 14 8 0.00 -0.13 -0.15 0.00 -0.28 -0.01 0.03 0.00 0.00 15 1 0.00 -0.02 -0.30 0.02 -0.25 -0.02 0.15 -0.13 -0.07 16 1 0.00 -0.02 -0.30 -0.01 -0.25 -0.02 0.15 0.13 0.07 17 1 0.00 0.02 0.22 0.00 -0.26 -0.04 -0.27 0.00 0.00 10 11 12 A A A Frequencies -- 418.3175 516.6182 684.9336 Red. masses -- 2.9031 3.0911 1.3338 Frc consts -- 0.2993 0.4861 0.3687 IR Inten -- 5.4528 28.8164 151.4571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.19 0.11 0.02 0.10 0.01 0.00 0.00 2 6 -0.13 0.00 0.00 0.00 0.27 -0.17 0.00 0.06 -0.04 3 6 -0.07 0.12 -0.19 -0.11 0.02 0.10 -0.01 0.00 0.00 4 1 -0.04 -0.09 0.18 0.04 -0.23 0.03 -0.08 -0.19 -0.06 5 1 -0.04 0.09 -0.18 -0.04 -0.23 0.03 0.08 -0.19 -0.06 6 6 0.12 -0.07 -0.04 0.11 -0.09 -0.01 0.00 -0.01 -0.01 7 1 0.37 -0.17 -0.04 0.18 -0.23 -0.04 0.01 -0.02 -0.01 8 1 0.17 -0.02 -0.14 -0.02 -0.02 -0.16 -0.02 0.00 -0.03 9 1 0.03 0.11 -0.24 0.13 -0.16 -0.06 0.01 -0.03 0.00 10 6 0.12 0.07 0.04 -0.11 -0.09 -0.01 0.00 -0.01 -0.01 11 1 0.03 -0.11 0.24 -0.13 -0.16 -0.06 -0.01 -0.03 0.00 12 1 0.17 0.02 0.14 0.02 -0.02 -0.16 0.02 0.00 -0.03 13 1 0.37 0.17 0.04 -0.18 -0.23 -0.04 -0.01 -0.02 -0.01 14 8 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.12 15 1 -0.01 -0.05 0.05 0.01 -0.18 0.32 0.03 0.30 -0.58 16 1 -0.01 0.05 -0.05 -0.01 -0.18 0.32 -0.03 0.30 -0.58 17 1 -0.39 0.00 0.00 0.00 0.28 -0.15 0.00 0.17 -0.04 13 14 15 A A A Frequencies -- 743.7784 810.3430 853.9602 Red. masses -- 1.1142 1.2063 1.1333 Frc consts -- 0.3631 0.4667 0.4869 IR Inten -- 2.7866 185.9523 27.1128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.03 -0.02 -0.02 -0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.05 -0.03 0.02 0.00 0.00 3 6 -0.02 0.00 -0.02 0.00 -0.03 -0.02 -0.02 0.05 0.03 4 1 0.02 0.10 0.05 0.38 0.50 0.16 0.27 0.50 0.14 5 1 0.02 -0.10 -0.05 -0.38 0.50 0.16 0.27 -0.50 -0.14 6 6 -0.02 0.01 0.00 0.06 -0.05 0.02 -0.01 -0.03 -0.02 7 1 0.02 0.01 0.00 0.04 0.02 0.02 -0.02 0.13 0.01 8 1 0.01 0.01 -0.01 0.14 -0.08 0.10 0.23 -0.11 0.17 9 1 -0.03 0.05 -0.03 0.02 0.03 0.01 -0.07 0.17 -0.03 10 6 -0.02 -0.01 0.00 -0.06 -0.05 0.02 -0.01 0.03 0.02 11 1 -0.03 -0.05 0.03 -0.02 0.03 0.01 -0.07 -0.17 0.03 12 1 0.01 -0.01 0.01 -0.14 -0.08 0.10 0.23 0.11 -0.17 13 1 0.02 -0.01 0.00 -0.04 0.02 0.02 -0.02 -0.13 -0.01 14 8 0.07 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 15 1 -0.17 0.60 -0.30 0.01 0.10 -0.14 0.03 -0.08 0.02 16 1 -0.17 -0.60 0.30 -0.01 0.10 -0.14 0.03 0.08 -0.02 17 1 -0.04 0.00 0.00 0.00 -0.07 -0.02 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 969.8867 971.8344 989.8551 Red. masses -- 1.2451 1.2830 1.3855 Frc consts -- 0.6901 0.7139 0.7998 IR Inten -- 24.5363 42.4179 54.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.04 -0.05 -0.01 2 6 0.06 0.00 0.00 0.00 0.02 0.06 0.00 -0.02 -0.03 3 6 -0.01 0.00 -0.01 0.02 -0.02 -0.02 0.04 -0.05 -0.01 4 1 0.19 0.02 0.04 -0.14 0.06 -0.01 0.15 0.05 0.04 5 1 0.19 -0.02 -0.04 0.14 0.06 -0.01 -0.15 0.05 0.04 6 6 -0.06 0.03 0.06 0.09 0.01 -0.05 0.03 0.09 0.06 7 1 0.31 -0.23 0.02 -0.34 0.15 -0.03 0.09 -0.27 -0.01 8 1 -0.11 0.14 -0.21 -0.08 -0.06 0.12 -0.40 0.22 -0.30 9 1 -0.15 0.18 -0.25 0.24 -0.35 0.30 0.11 -0.24 -0.02 10 6 -0.06 -0.03 -0.06 -0.09 0.01 -0.05 -0.03 0.09 0.06 11 1 -0.15 -0.18 0.25 -0.24 -0.35 0.30 -0.11 -0.24 -0.02 12 1 -0.11 -0.14 0.21 0.08 -0.06 0.12 0.40 0.22 -0.30 13 1 0.31 0.23 -0.02 0.34 0.15 -0.03 -0.09 -0.27 -0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.05 0.02 0.00 -0.01 0.02 0.00 0.01 -0.03 16 1 0.02 0.05 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.03 17 1 0.45 0.00 0.00 0.00 0.25 0.04 0.00 -0.12 -0.02 19 20 21 A A A Frequencies -- 1009.1419 1066.0310 1120.0724 Red. masses -- 1.5501 1.1367 1.3347 Frc consts -- 0.9301 0.7611 0.9866 IR Inten -- 84.7080 1.7638 0.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.01 0.02 -0.02 0.00 0.03 -0.05 -0.04 2 6 -0.02 0.00 0.00 0.00 -0.08 -0.02 0.12 0.00 0.00 3 6 0.08 -0.08 -0.01 -0.02 -0.02 0.00 0.03 0.05 0.04 4 1 -0.10 -0.26 -0.10 0.03 0.16 0.04 0.04 0.01 -0.03 5 1 -0.10 0.26 0.10 -0.03 0.16 0.04 0.04 -0.01 0.03 6 6 -0.08 -0.07 -0.02 -0.03 0.02 0.01 -0.04 0.04 0.02 7 1 0.14 0.12 0.03 0.02 -0.02 0.00 0.04 -0.05 0.00 8 1 0.35 -0.12 0.13 -0.01 0.04 -0.05 -0.09 0.10 -0.13 9 1 -0.21 0.35 -0.15 -0.05 0.06 -0.08 -0.04 0.02 -0.09 10 6 -0.08 0.07 0.02 0.03 0.02 0.01 -0.04 -0.04 -0.02 11 1 -0.21 -0.35 0.15 0.05 0.06 -0.08 -0.04 -0.02 0.09 12 1 0.35 0.12 -0.13 0.01 0.04 -0.05 -0.09 -0.10 0.13 13 1 0.14 -0.12 -0.03 -0.02 -0.02 0.00 0.04 0.05 0.00 14 8 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.07 0.04 0.00 -0.02 0.01 16 1 0.00 0.01 0.00 0.00 -0.07 0.04 0.00 0.02 -0.01 17 1 -0.17 0.00 0.00 0.00 0.93 -0.10 -0.93 0.00 0.00 22 23 24 A A A Frequencies -- 1173.4538 1178.2725 1187.1165 Red. masses -- 1.1917 1.1402 2.5376 Frc consts -- 0.9668 0.9327 2.1069 IR Inten -- 174.1823 129.1934 2.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 -0.03 0.03 0.03 -0.05 0.18 2 6 -0.07 0.00 0.00 0.00 0.01 -0.02 0.16 0.00 0.00 3 6 0.00 0.00 0.05 -0.01 -0.03 0.03 0.03 0.05 -0.18 4 1 0.03 0.00 -0.04 -0.03 0.05 0.04 -0.10 -0.04 0.13 5 1 0.03 0.00 0.04 0.03 0.05 0.04 -0.10 0.04 -0.13 6 6 -0.01 0.00 0.06 -0.05 0.04 0.02 -0.09 0.09 -0.07 7 1 -0.03 -0.01 0.03 -0.21 0.09 0.00 -0.42 0.29 -0.05 8 1 0.44 0.08 -0.18 0.42 0.08 -0.15 0.19 0.06 -0.06 9 1 0.09 -0.40 -0.28 0.05 -0.36 -0.31 -0.01 -0.15 -0.17 10 6 -0.01 0.00 -0.06 0.05 0.04 0.02 -0.09 -0.09 0.07 11 1 0.09 0.40 0.28 -0.05 -0.36 -0.31 -0.01 0.15 0.17 12 1 0.44 -0.08 0.18 -0.42 0.08 -0.15 0.19 -0.06 0.06 13 1 -0.02 0.01 -0.03 0.21 0.09 0.00 -0.42 -0.29 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.06 0.03 16 1 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 0.06 -0.03 17 1 -0.01 0.00 0.00 0.00 -0.09 -0.01 0.26 0.00 0.00 25 26 27 A A A Frequencies -- 1200.9206 1203.5483 1204.3396 Red. masses -- 1.0741 1.1109 2.7747 Frc consts -- 0.9127 0.9481 2.3712 IR Inten -- 20.1341 27.2476 9.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.05 -0.11 0.17 2 6 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.15 3 6 0.01 0.00 0.01 0.00 0.02 0.01 -0.05 -0.11 0.17 4 1 0.20 -0.14 -0.01 0.56 -0.31 0.00 0.08 0.09 0.19 5 1 0.20 0.14 0.01 0.56 0.31 0.00 -0.08 0.09 0.19 6 6 0.03 0.04 -0.01 -0.02 0.01 -0.05 -0.08 0.07 -0.12 7 1 -0.32 -0.37 -0.09 0.03 0.22 -0.01 -0.18 0.33 -0.05 8 1 -0.03 -0.12 0.30 -0.02 0.04 -0.11 -0.27 0.01 0.01 9 1 -0.05 0.06 -0.29 0.03 -0.02 0.14 -0.05 0.21 0.24 10 6 0.03 -0.04 0.01 -0.02 -0.01 0.05 0.08 0.07 -0.12 11 1 -0.05 -0.06 0.29 0.03 0.02 -0.14 0.05 0.21 0.24 12 1 -0.03 0.12 -0.30 -0.02 -0.04 0.11 0.27 0.01 0.01 13 1 -0.32 0.37 0.09 0.03 -0.22 0.01 0.18 0.33 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 16 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 17 1 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 -0.27 -0.11 28 29 30 A A A Frequencies -- 1207.3006 1250.8830 1306.4120 Red. masses -- 1.0735 1.0855 1.2950 Frc consts -- 0.9219 1.0007 1.3022 IR Inten -- 77.6005 1.3458 220.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.02 0.01 0.02 -0.02 0.01 2 6 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.02 0.02 0.01 0.02 0.02 -0.01 4 1 0.00 -0.02 0.01 0.58 -0.36 0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.01 -0.58 -0.36 0.00 -0.01 -0.01 0.00 6 6 0.03 0.04 -0.01 0.00 0.01 -0.03 -0.07 0.07 -0.05 7 1 -0.33 -0.39 -0.09 -0.10 0.09 -0.03 0.38 -0.28 -0.05 8 1 -0.08 -0.13 0.33 0.04 0.00 -0.01 0.18 -0.11 0.29 9 1 -0.06 0.10 -0.28 0.01 -0.03 -0.01 0.10 -0.23 0.27 10 6 -0.03 0.04 -0.01 0.00 0.01 -0.03 -0.07 -0.07 0.05 11 1 0.06 0.10 -0.28 -0.01 -0.03 -0.01 0.10 0.23 -0.27 12 1 0.08 -0.13 0.33 -0.04 0.00 -0.01 0.18 0.11 -0.29 13 1 0.33 -0.39 -0.09 0.10 0.09 -0.03 0.38 0.28 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 17 1 0.00 -0.04 -0.01 0.00 0.12 0.05 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1312.3633 1406.1849 1457.8317 Red. masses -- 1.2289 5.2404 1.1065 Frc consts -- 1.2470 6.1052 1.3855 IR Inten -- 168.3222 134.4251 105.8040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.27 0.23 0.05 -0.02 0.02 0.01 2 6 0.00 0.00 -0.01 0.33 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 -0.01 0.01 -0.27 -0.23 -0.05 0.02 0.02 0.01 4 1 0.04 0.00 0.01 0.29 -0.17 0.05 0.00 0.00 0.00 5 1 -0.04 0.00 0.01 0.29 0.17 -0.05 0.00 0.00 0.00 6 6 -0.07 0.06 -0.05 0.06 -0.07 0.02 0.01 -0.01 0.00 7 1 0.37 -0.28 -0.05 0.07 -0.07 0.00 0.00 0.01 0.00 8 1 0.21 -0.11 0.29 0.27 -0.08 0.16 0.01 0.00 0.00 9 1 0.10 -0.24 0.25 0.06 -0.21 0.05 0.00 -0.01 0.00 10 6 0.07 0.06 -0.05 0.06 0.07 -0.02 -0.01 -0.01 0.00 11 1 -0.10 -0.24 0.25 0.06 0.21 -0.05 0.00 -0.01 0.00 12 1 -0.21 -0.11 0.29 0.27 0.08 -0.16 -0.01 0.00 0.00 13 1 -0.37 -0.28 -0.05 0.07 0.07 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.03 15 1 0.00 -0.01 0.00 0.01 -0.02 0.03 0.33 -0.56 -0.28 16 1 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.33 -0.56 -0.28 17 1 0.00 0.02 -0.01 -0.25 0.00 0.00 0.00 -0.04 0.00 34 35 36 A A A Frequencies -- 1538.1498 2504.8222 2572.2994 Red. masses -- 7.4091 1.0801 1.0249 Frc consts -- 10.3279 3.9927 3.9957 IR Inten -- 17.1919 271.4625 241.8972 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.23 0.37 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.34 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.00 -0.09 0.00 0.00 -0.01 0.00 -0.01 0.03 5 1 -0.06 0.00 -0.09 0.00 0.00 0.01 0.00 -0.01 0.03 6 6 -0.07 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.15 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.15 -0.06 0.01 0.00 0.00 -0.02 -0.01 0.00 10 6 0.07 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.15 -0.06 0.01 0.00 0.00 0.02 -0.01 0.00 12 1 0.15 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.05 0.01 0.07 0.00 0.00 0.00 -0.03 -0.02 15 1 0.15 -0.16 -0.10 -0.55 -0.35 -0.26 0.63 0.26 0.16 16 1 -0.15 -0.16 -0.10 -0.55 0.35 0.26 -0.64 0.26 0.16 17 1 0.00 0.02 0.37 0.00 0.00 0.00 0.00 0.00 -0.07 37 38 39 A A A Frequencies -- 2639.8971 2641.8455 2661.2747 Red. masses -- 1.0829 1.0833 1.0791 Frc consts -- 4.4465 4.4548 4.5031 IR Inten -- 123.9085 188.0341 6.1096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 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 0.01 -0.02 4 1 -0.01 -0.01 0.04 0.00 -0.01 0.03 0.05 0.08 -0.35 5 1 -0.01 0.01 -0.04 0.00 -0.01 0.03 0.05 -0.08 0.35 6 6 -0.04 -0.04 -0.01 -0.04 -0.04 -0.01 0.02 -0.01 -0.05 7 1 -0.02 -0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.08 0.46 8 1 -0.01 0.43 0.20 -0.01 0.42 0.20 0.01 0.28 0.11 9 1 0.48 0.15 -0.09 0.49 0.15 -0.09 -0.22 -0.08 0.02 10 6 -0.04 0.04 0.01 0.04 -0.04 -0.01 0.02 0.01 0.05 11 1 0.48 -0.15 0.09 -0.49 0.15 -0.09 -0.22 0.08 -0.02 12 1 -0.01 -0.43 -0.20 0.01 0.42 0.20 0.01 -0.28 -0.11 13 1 -0.02 0.02 0.02 0.01 -0.02 -0.03 -0.02 0.08 -0.46 14 8 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 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2665.2554 2681.6617 2696.4007 Red. masses -- 1.0828 1.0778 1.0716 Frc consts -- 4.5318 4.5666 4.5903 IR Inten -- 90.9309 191.7668 132.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.01 -0.05 0.01 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 3 6 0.00 -0.01 0.02 0.01 -0.01 0.05 -0.01 0.01 -0.04 4 1 0.03 0.05 -0.23 -0.08 -0.14 0.58 -0.07 -0.14 0.55 5 1 -0.03 0.05 -0.23 -0.08 0.14 -0.58 0.07 -0.14 0.55 6 6 0.02 -0.01 -0.05 0.01 0.00 -0.03 0.01 0.00 -0.02 7 1 -0.03 -0.09 0.49 -0.01 -0.04 0.23 -0.01 -0.03 0.17 8 1 0.02 0.32 0.12 0.01 0.17 0.07 0.00 0.07 0.03 9 1 -0.25 -0.09 0.02 -0.19 -0.07 0.02 -0.09 -0.03 0.01 10 6 -0.02 -0.01 -0.05 0.01 0.00 0.03 -0.01 0.00 -0.02 11 1 0.25 -0.09 0.02 -0.19 0.07 -0.02 0.09 -0.03 0.01 12 1 -0.02 0.32 0.12 0.01 -0.17 -0.07 0.00 0.07 0.03 13 1 0.03 -0.09 0.49 -0.01 0.04 -0.23 0.01 -0.03 0.17 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 17 1 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 -0.04 -0.50 43 44 45 A A A Frequencies -- 2717.0549 2763.8672 2770.6717 Red. masses -- 1.0813 1.0337 1.0341 Frc consts -- 4.7033 4.6523 4.6770 IR Inten -- 343.3940 217.6956 99.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.01 -0.01 -0.01 0.00 0.00 2 6 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.01 0.00 0.00 4 1 0.05 0.08 -0.33 0.00 -0.01 0.05 0.00 0.00 0.01 5 1 -0.05 0.08 -0.33 0.00 0.01 -0.05 0.00 0.00 0.01 6 6 0.00 0.00 0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.02 7 1 0.00 0.01 -0.03 -0.04 -0.07 0.46 -0.03 -0.07 0.45 8 1 0.00 -0.08 -0.03 -0.01 -0.34 -0.16 -0.01 -0.35 -0.17 9 1 0.08 0.03 -0.01 0.34 0.12 -0.06 0.34 0.12 -0.06 10 6 0.00 0.00 0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 11 1 -0.08 0.03 -0.01 0.34 -0.12 0.06 -0.34 0.12 -0.06 12 1 0.00 -0.08 -0.03 -0.01 0.34 0.16 0.01 -0.35 -0.17 13 1 0.00 0.01 -0.03 -0.04 0.07 -0.46 0.03 -0.07 0.45 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 16 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 17 1 0.00 -0.07 -0.85 0.00 0.00 0.00 0.00 0.01 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 87.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 537.92615 615.653351032.83463 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 0.00410 Z 0.00000 -0.00410 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16101 0.14069 0.08386 Rotational constants (GHZ): 3.35500 2.93142 1.74737 1 imaginary frequencies ignored. Zero-point vibrational energy 344119.4 (Joules/Mol) 82.24651 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.28 119.41 161.56 220.25 272.63 (Kelvin) 303.76 427.11 448.60 601.86 743.30 985.47 1070.13 1165.90 1228.66 1395.45 1398.25 1424.18 1451.93 1533.78 1611.53 1688.34 1695.27 1707.99 1727.85 1731.64 1732.77 1737.03 1799.74 1879.63 1888.20 2023.18 2097.49 2213.05 3603.88 3700.96 3798.22 3801.02 3828.98 3834.70 3858.31 3879.51 3909.23 3976.58 3986.37 Zero-point correction= 0.131068 (Hartree/Particle) Thermal correction to Energy= 0.139986 Thermal correction to Enthalpy= 0.140930 Thermal correction to Gibbs Free Energy= 0.097823 Sum of electronic and zero-point Energies= 0.374407 Sum of electronic and thermal Energies= 0.383325 Sum of electronic and thermal Enthalpies= 0.384269 Sum of electronic and thermal Free Energies= 0.341162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.843 30.525 90.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.306 Rotational 0.889 2.981 27.328 Vibrational 86.065 24.563 24.093 Vibration 1 0.599 1.964 3.940 Vibration 2 0.600 1.961 3.819 Vibration 3 0.607 1.939 3.229 Vibration 4 0.619 1.899 2.634 Vibration 5 0.633 1.854 2.233 Vibration 6 0.643 1.824 2.034 Vibration 7 0.691 1.680 1.435 Vibration 8 0.700 1.651 1.353 Vibration 9 0.781 1.430 0.898 Vibration 10 0.872 1.213 0.618 Q Log10(Q) Ln(Q) Total Bot 0.101058D-44 -44.995428 -103.605803 Total V=0 0.195709D+16 15.291612 35.210237 Vib (Bot) 0.151126D-57 -57.820660 -133.136990 Vib (Bot) 1 0.263972D+01 0.421558 0.970672 Vib (Bot) 2 0.248015D+01 0.394478 0.908318 Vib (Bot) 3 0.182306D+01 0.260801 0.600517 Vib (Bot) 4 0.132338D+01 0.121683 0.280186 Vib (Bot) 5 0.105640D+01 0.023826 0.054862 Vib (Bot) 6 0.940348D+00 -0.026712 -0.061506 Vib (Bot) 7 0.641771D+00 -0.192620 -0.443524 Vib (Bot) 8 0.605831D+00 -0.217649 -0.501155 Vib (Bot) 9 0.420291D+00 -0.376450 -0.866809 Vib (Bot) 10 0.313411D+00 -0.503886 -1.160240 Vib (V=0) 0.292671D+03 2.466380 5.679050 Vib (V=0) 1 0.318665D+01 0.503335 1.158972 Vib (V=0) 2 0.303005D+01 0.481449 1.108578 Vib (V=0) 3 0.239038D+01 0.378468 0.871454 Vib (V=0) 4 0.191468D+01 0.282097 0.649551 Vib (V=0) 5 0.166875D+01 0.222391 0.512073 Vib (V=0) 6 0.156501D+01 0.194518 0.447894 Vib (V=0) 7 0.131355D+01 0.118448 0.272736 Vib (V=0) 8 0.128551D+01 0.109077 0.251158 Vib (V=0) 9 0.115318D+01 0.061897 0.142523 Vib (V=0) 10 0.109011D+01 0.037469 0.086276 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319404D+08 7.504340 17.279382 Rotational 0.209359D+06 5.320891 12.251805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005859 -0.000006444 -0.000003615 2 6 0.000003480 0.000003508 0.000002969 3 6 -0.000001947 -0.000000537 0.000000290 4 1 -0.000003202 0.000002477 0.000000398 5 1 0.000000068 -0.000000138 -0.000000001 6 6 -0.000000338 0.000000600 -0.000000157 7 1 0.000000609 -0.000000973 0.000000268 8 1 0.000000441 -0.000000007 0.000000020 9 1 -0.000000428 0.000000336 0.000000511 10 6 -0.000000356 0.000001272 -0.000000648 11 1 -0.000000013 0.000000118 0.000000007 12 1 -0.000000067 -0.000000106 0.000000286 13 1 0.000000351 -0.000000189 0.000000037 14 8 -0.000001274 -0.000003699 0.000000048 15 1 -0.000000445 0.000000989 -0.000000914 16 1 -0.000000293 0.000002778 -0.000000223 17 1 -0.000002443 0.000000014 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006444 RMS 0.000001877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007172 RMS 0.000001380 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04905 0.00041 0.00048 0.00052 0.01111 Eigenvalues --- 0.01363 0.01842 0.01895 0.02210 0.03427 Eigenvalues --- 0.04094 0.04298 0.04334 0.04343 0.04413 Eigenvalues --- 0.05849 0.06577 0.07072 0.07433 0.09788 Eigenvalues --- 0.09795 0.10118 0.10612 0.10999 0.11019 Eigenvalues --- 0.11716 0.12350 0.12474 0.13146 0.13956 Eigenvalues --- 0.22264 0.24874 0.25080 0.25099 0.25486 Eigenvalues --- 0.25517 0.26051 0.26088 0.26599 0.27411 Eigenvalues --- 0.27684 0.41190 0.44056 0.50471 0.62508 Eigenvectors required to have negative eigenvalues: R5 A4 D1 D13 D19 1 -0.46265 -0.42452 0.27425 -0.27424 -0.21214 D22 D2 D15 D14 D4 1 0.21214 0.20813 -0.20812 -0.18031 0.18031 Angle between quadratic step and forces= 82.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021665 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68817 0.00000 0.00000 -0.00001 -0.00001 2.68816 R2 2.08187 0.00000 0.00000 -0.00001 -0.00001 2.08186 R3 2.78166 0.00000 0.00000 0.00001 0.00001 2.78167 R4 2.68817 0.00000 0.00000 -0.00001 -0.00001 2.68816 R5 3.36193 0.00000 0.00000 0.00005 0.00005 3.36198 R6 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R7 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 R8 2.78167 0.00000 0.00000 0.00000 0.00000 2.78167 R9 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 R10 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 R11 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 R12 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 R13 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 R14 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 R15 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 R16 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 A1 2.13733 0.00001 0.00000 0.00007 0.00007 2.13740 A2 2.11549 -0.00001 0.00000 -0.00005 -0.00005 2.11545 A3 2.02272 0.00000 0.00000 -0.00002 -0.00002 2.02271 A4 1.52595 0.00000 0.00000 0.00001 0.00001 1.52595 A5 1.86218 0.00000 0.00000 -0.00002 -0.00002 1.86216 A6 2.20947 0.00000 0.00000 -0.00002 -0.00002 2.20945 A7 1.86217 0.00000 0.00000 -0.00001 -0.00001 1.86216 A8 2.20941 0.00000 0.00000 0.00004 0.00004 2.20945 A9 1.76312 0.00000 0.00000 0.00000 0.00000 1.76312 A10 2.13740 0.00000 0.00000 -0.00001 -0.00001 2.13740 A11 2.11544 0.00000 0.00000 0.00001 0.00001 2.11545 A12 2.02270 0.00000 0.00000 0.00000 0.00000 2.02271 A13 2.01411 0.00000 0.00000 -0.00002 -0.00002 2.01410 A14 1.95117 0.00000 0.00000 -0.00001 -0.00001 1.95116 A15 1.94812 0.00000 0.00000 0.00002 0.00002 1.94814 A16 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A17 1.85638 0.00000 0.00000 0.00000 0.00000 1.85638 A18 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 A19 1.94814 0.00000 0.00000 0.00001 0.00001 1.94814 A20 1.95117 0.00000 0.00000 0.00000 0.00000 1.95116 A21 2.01410 0.00000 0.00000 0.00000 0.00000 2.01410 A22 1.82304 0.00000 0.00000 0.00000 0.00000 1.82303 A23 1.85638 0.00000 0.00000 0.00000 0.00000 1.85638 A24 1.85789 0.00000 0.00000 0.00000 0.00000 1.85789 A25 1.96884 0.00000 0.00000 0.00000 0.00000 1.96884 A26 1.96886 0.00000 0.00000 -0.00002 -0.00002 1.96884 A27 1.81972 0.00000 0.00000 0.00002 0.00002 1.81974 D1 1.15366 0.00000 0.00000 -0.00003 -0.00003 1.15363 D2 -0.70797 0.00000 0.00000 -0.00002 -0.00002 -0.70799 D3 -2.76945 0.00000 0.00000 0.00002 0.00002 -2.76943 D4 -2.12593 0.00000 0.00000 0.00001 0.00001 -2.12593 D5 2.29562 0.00000 0.00000 0.00002 0.00002 2.29564 D6 0.23415 0.00000 0.00000 0.00005 0.00005 0.23420 D7 0.01603 0.00000 0.00000 -0.00038 -0.00038 0.01566 D8 2.14244 0.00000 0.00000 -0.00039 -0.00039 2.14205 D9 -2.10589 0.00000 0.00000 -0.00038 -0.00038 -2.10627 D10 3.02824 0.00000 0.00000 -0.00034 -0.00034 3.02791 D11 -1.12854 0.00000 0.00000 -0.00035 -0.00035 -1.12889 D12 0.90632 0.00000 0.00000 -0.00034 -0.00034 0.90598 D13 -1.15363 0.00000 0.00000 0.00000 0.00000 -1.15363 D14 2.12595 0.00000 0.00000 -0.00003 -0.00003 2.12593 D15 0.70801 0.00000 0.00000 -0.00002 -0.00002 0.70799 D16 -2.29559 0.00000 0.00000 -0.00005 -0.00005 -2.29564 D17 2.76944 0.00000 0.00000 -0.00001 -0.00001 2.76943 D18 -0.23416 0.00000 0.00000 -0.00003 -0.00003 -0.23420 D19 -1.30771 0.00000 0.00000 0.00026 0.00026 -1.30745 D20 2.91908 0.00000 0.00000 0.00025 0.00025 2.91933 D21 -2.91960 0.00000 0.00000 0.00027 0.00027 -2.91933 D22 1.30719 0.00000 0.00000 0.00025 0.00025 1.30745 D23 1.02797 0.00000 0.00000 0.00023 0.00023 1.02820 D24 -1.02842 0.00000 0.00000 0.00022 0.00022 -1.02820 D25 2.10585 0.00000 0.00000 0.00042 0.00042 2.10627 D26 -2.14246 0.00000 0.00000 0.00042 0.00042 -2.14205 D27 -0.01607 0.00000 0.00000 0.00041 0.00041 -0.01566 D28 -0.90637 0.00000 0.00000 0.00039 0.00039 -0.90598 D29 1.12850 0.00000 0.00000 0.00039 0.00039 1.12889 D30 -3.02829 0.00000 0.00000 0.00039 0.00039 -3.02791 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.182112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1017 -DE/DX = 0.0 ! ! R3 R(1,6) 1.472 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4225 -DE/DX = 0.0 ! ! R5 R(2,14) 1.7791 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1017 -DE/DX = 0.0 ! ! R8 R(3,10) 1.472 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1012 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1093 -DE/DX = 0.0 ! ! R11 R(6,9) 1.1107 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1107 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1093 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1012 -DE/DX = 0.0 ! ! R15 R(14,15) 0.9949 -DE/DX = 0.0 ! ! R16 R(14,16) 0.9949 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.4599 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2087 -DE/DX = 0.0 ! ! A3 A(4,1,6) 115.8936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 87.4303 -DE/DX = 0.0 ! ! A5 A(1,2,14) 106.695 -DE/DX = 0.0 ! ! A6 A(1,2,17) 126.5931 -DE/DX = 0.0 ! ! A7 A(3,2,14) 106.6946 -DE/DX = 0.0 ! ! A8 A(3,2,17) 126.5898 -DE/DX = 0.0 ! ! A9 A(14,2,17) 101.0193 -DE/DX = 0.0 ! ! A10 A(2,3,5) 122.4642 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.2057 -DE/DX = 0.0 ! ! A12 A(5,3,10) 115.8923 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.4002 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.7939 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6193 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4491 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.3626 -DE/DX = 0.0 ! ! A18 A(8,6,9) 104.4521 -DE/DX = 0.0 ! ! A19 A(3,10,11) 111.6199 -DE/DX = 0.0 ! ! A20 A(3,10,12) 111.7936 -DE/DX = 0.0 ! ! A21 A(3,10,13) 115.3994 -DE/DX = 0.0 ! ! A22 A(11,10,12) 104.4524 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.3626 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.4493 -DE/DX = 0.0 ! ! A25 A(2,14,15) 112.8062 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.8072 -DE/DX = 0.0 ! ! A27 A(15,14,16) 104.2621 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 66.0999 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -40.5638 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -158.6776 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -121.8069 -DE/DX = 0.0 ! ! D5 D(6,1,2,14) 131.5294 -DE/DX = 0.0 ! ! D6 D(6,1,2,17) 13.4156 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.9187 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 122.7525 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -120.6585 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 173.5056 -DE/DX = 0.0 ! ! D11 D(4,1,6,8) -64.6606 -DE/DX = 0.0 ! ! D12 D(4,1,6,9) 51.9283 -DE/DX = 0.0 ! ! D13 D(1,2,3,5) -66.0982 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 121.8082 -DE/DX = 0.0 ! ! D15 D(14,2,3,5) 40.5659 -DE/DX = 0.0 ! ! D16 D(14,2,3,10) -131.5277 -DE/DX = 0.0 ! ! D17 D(17,2,3,5) 158.677 -DE/DX = 0.0 ! ! D18 D(17,2,3,10) -13.4166 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -74.9263 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) 167.251 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) -167.2807 -DE/DX = 0.0 ! ! D22 D(3,2,14,16) 74.8966 -DE/DX = 0.0 ! ! D23 D(17,2,14,15) 58.8985 -DE/DX = 0.0 ! ! D24 D(17,2,14,16) -58.9242 -DE/DX = 0.0 ! ! D25 D(2,3,10,11) 120.6564 -DE/DX = 0.0 ! ! D26 D(2,3,10,12) -122.7541 -DE/DX = 0.0 ! ! D27 D(2,3,10,13) -0.9208 -DE/DX = 0.0 ! ! D28 D(5,3,10,11) -51.9313 -DE/DX = 0.0 ! ! D29 D(5,3,10,12) 64.6583 -DE/DX = 0.0 ! ! D30 D(5,3,10,13) -173.5085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ||Title Card Required||1,1|C,-0.68111455,-0.82043342,0.|C,0.30201845,- 1.44370642,0.81764|C,1.28501345,-0.82025642,-0.000031|H,-0.81752355,-1 .07939542,-1.062087|H,1.42147745,-1.07911742,-1.062129|C,-1.68788855,0 .08653958,0.574946|H,-1.60957155,0.25169558,1.660891|H,-1.65693355,1.0 8931658,0.101681|H,-2.72059655,-0.27674342,0.387373|C,2.29163445,0.086 86858,0.57496|H,3.32440745,-0.27623542,0.387408|H,2.26051845,1.0896525 8,0.101721|H,2.21325545,0.25197758,1.660908|O,0.30217545,-3.17065142,0 .390202|H,-0.48303055,-3.65888742,0.757446|H,1.08772545,-3.65865742,0. 757023|H,0.30207645,-1.49862842,1.908368||Version=EM64W-G09RevD.01|Sta 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,0.00000370,-0.00000005,0.00000045,-0.00000099,0.00000091,0.00000029,- 0.00000278,0.00000022,0.00000244,-0.00000001,-0.00000072|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:12:51 2018.