Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7652. 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 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\T S\Min_TS(2).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 = 0 Multiplicity = 1 C -0.80495 -1.25387 0. C -0.81059 0.15728 0.00009 C -1.69426 0.85838 0.79477 C -3.52701 0.13272 0.03114 C -3.52215 -1.24904 0.0308 C -1.68272 -1.96208 0.79471 H -0.21665 -1.76874 -0.75907 H -0.22633 0.67697 -0.75881 H -1.81199 1.9284 0.68619 H -4.05645 0.68665 0.79625 H -4.04717 -1.80728 0.79572 H -1.79258 -3.03284 0.68568 H -3.36562 0.68575 -0.88634 H -3.35603 -1.80062 -0.88664 H -2.0002 -1.59324 1.76505 H -2.00853 0.48696 1.76521 Add virtual bond connecting atoms C4 and C3 Dist= 3.99D+00. Add virtual bond connecting atoms C5 and C6 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1139 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1155 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3395 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.71 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3426 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1428 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.949 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9573 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.7622 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.0575 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.3909 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 113.3652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8957 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 89.6022 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 90.0877 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.8937 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 120.6467 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 114.2107 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.878 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.9094 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 120.6577 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 89.5839 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 90.0495 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 114.2139 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9139 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.969 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 121.7709 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 102.0583 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 87.3613 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 113.3702 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7344 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0082 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.6108 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 170.2339 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -33.4429 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9521 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.671 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 156.9942 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.636 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -170.2782 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 33.4733 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9225 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7197 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -156.9681 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 52.0717 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 174.9966 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -70.7927 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 176.9268 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -60.1484 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 54.0623 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.7309 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 53.194 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 167.4047 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 101.9732 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) -102.439 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -102.0025 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0285 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) 155.5593 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 102.4923 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -155.5336 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,14) 0.0542 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0686 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -176.9233 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 69.7355 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -174.9987 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 60.1466 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,15) -53.1946 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 70.7871 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) -54.0675 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -167.4087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -0.804954 -1.253870 0.000000 2 6 0 -0.810586 0.157282 0.000085 3 6 0 -1.694258 0.858384 0.794769 4 6 0 -3.527015 0.132724 0.031143 5 6 0 -3.522150 -1.249045 0.030803 6 6 0 -1.682724 -1.962081 0.794710 7 1 0 -0.216654 -1.768743 -0.759074 8 1 0 -0.226334 0.676969 -0.758808 9 1 0 -1.811995 1.928398 0.686186 10 1 0 -4.056449 0.686652 0.796248 11 1 0 -4.047169 -1.807281 0.795723 12 1 0 -1.792576 -3.032842 0.685680 13 1 0 -3.365622 0.685753 -0.886335 14 1 0 -3.356027 -1.800619 -0.886640 15 1 0 -2.000201 -1.593238 1.765050 16 1 0 -2.008531 0.486955 1.765210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411163 0.000000 3 C 2.425724 1.379834 0.000000 4 C 3.055033 2.716718 2.113931 0.000000 5 C 2.717375 3.054714 2.892419 1.381778 0.000000 6 C 1.379713 2.425645 2.820489 2.893553 2.115529 7 H 1.089672 2.153753 3.391097 3.898527 3.438066 8 H 2.153771 1.089653 2.145067 3.437255 3.898130 9 H 3.407611 2.147186 1.081934 2.568038 3.667465 10 H 3.869348 3.383746 2.368426 1.082831 2.149024 11 H 3.383991 3.868852 3.555554 2.149131 1.082763 12 H 2.147160 3.407526 3.893996 3.668447 2.569479 13 H 3.332379 2.755582 2.376840 1.083353 2.146878 14 H 2.755547 3.331505 3.557936 2.146946 1.083297 15 H 2.158515 2.755831 2.654335 2.883841 2.332897 16 H 2.755909 2.158570 1.085579 2.332008 2.883211 6 7 8 9 10 6 C 0.000000 7 H 2.144991 0.000000 8 H 3.391029 2.445731 0.000000 9 H 3.894139 4.278170 2.483627 0.000000 10 H 3.556734 4.815809 4.133772 2.567415 0.000000 11 H 2.369507 4.134214 4.815272 4.354687 2.493950 12 H 1.081889 2.483705 4.278125 4.961278 4.355684 13 H 3.559366 3.994590 3.141889 2.535892 1.818881 14 H 2.377593 3.142125 3.993715 4.331672 3.083702 15 H 1.085540 3.095649 3.830183 3.687993 3.219415 16 H 2.654392 3.830275 3.095642 1.811264 2.274365 11 12 13 14 15 11 H 0.000000 12 H 2.568521 0.000000 13 H 3.083674 4.332857 0.000000 14 H 1.818809 2.536719 2.486391 0.000000 15 H 2.274970 1.811245 3.753401 2.985420 0.000000 16 H 3.218613 3.687952 2.985282 3.752472 2.080210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.263128 -0.700874 -0.285050 2 6 0 1.257492 0.710278 -0.284965 3 6 0 0.373817 1.411377 0.509719 4 6 0 -1.458937 0.685711 -0.253907 5 6 0 -1.454068 -0.696058 -0.254247 6 6 0 0.385361 -1.409088 0.509660 7 1 0 1.851430 -1.215745 -1.044124 8 1 0 1.841742 1.229967 -1.043858 9 1 0 0.256077 2.481391 0.401136 10 1 0 -1.988373 1.239638 0.511198 11 1 0 -1.979085 -1.254295 0.510673 12 1 0 0.275512 -2.479849 0.400630 13 1 0 -1.297546 1.238741 -1.171385 14 1 0 -1.287943 -1.247631 -1.171690 15 1 0 0.067882 -1.040246 1.480000 16 1 0 0.059546 1.039947 1.480160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992574 3.8660693 2.4555751 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.386966495650 -1.324459751306 -0.538666434179 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 2.376314931963 1.342231026127 -0.538505807458 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 0.706412574968 2.667116395617 0.963229314728 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 C4 Shell 4 SP 6 bf 13 - 16 -2.756991787320 1.295806526736 -0.479814693223 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 C5 Shell 5 SP 6 bf 17 - 20 -2.747789823190 -1.315358432423 -0.480457200108 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 C6 Shell 6 SP 6 bf 21 - 24 0.728225917157 -2.662789951239 0.963117820886 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 25 - 25 3.498695526943 -2.297425118351 -1.973108408773 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 26 - 26 3.480388027799 2.324300702365 -1.972605741622 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 27 - 27 0.483915348467 4.689149094256 0.758037182041 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 H10 Shell 10 S 6 bf 28 - 28 -3.757480438811 2.342575507737 0.966024219679 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 H11 Shell 11 S 6 bf 29 - 29 -3.739928535354 -2.370274799277 0.965032113459 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 30 - 30 0.520642267368 -4.686235666508 0.757080980618 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 31 - 31 -2.452006598119 2.340880866839 -2.213596846170 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 H14 Shell 14 S 6 bf 32 - 32 -2.433859477150 -2.357681218959 -2.214173212641 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 H15 Shell 15 S 6 bf 33 - 33 0.128279079002 -1.965779635888 2.796794676671 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 0.112524944486 1.965215386718 2.797097032852 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471543828 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860261064 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) 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 -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.42069 -0.30464 -0.28735 -0.26947 0.18343 2 1PX -0.08945 -0.01539 0.08235 -0.14910 0.01666 3 1PY 0.06815 -0.06913 0.20508 -0.20463 -0.12100 4 1PZ 0.05899 -0.01174 -0.06467 0.17737 0.00850 5 2 C 1S 0.42073 -0.30356 0.28830 -0.26976 -0.18312 6 1PX -0.08895 -0.01629 -0.08390 -0.15071 -0.01539 7 1PY -0.06883 0.06977 0.20419 0.20320 -0.12137 8 1PZ 0.05899 -0.01148 0.06470 0.17733 -0.00891 9 3 C 1S 0.34948 -0.08836 0.47072 0.36855 -0.04161 10 1PX 0.04181 -0.11800 0.05618 -0.05892 -0.16498 11 1PY -0.09827 0.03936 0.01133 0.08470 0.02244 12 1PZ -0.05783 0.03536 -0.05759 0.12107 0.05057 13 4 C 1S 0.27717 0.50637 0.11833 -0.12778 0.40899 14 1PX 0.04618 -0.04428 0.03268 0.05710 -0.03802 15 1PY -0.06264 -0.14400 0.08564 0.08360 0.27822 16 1PZ 0.01258 -0.00509 0.01100 0.06227 -0.00315 17 5 C 1S 0.27700 0.50590 -0.12043 -0.12842 -0.40894 18 1PX 0.04569 -0.04536 -0.03297 0.05766 0.03580 19 1PY 0.06307 0.14400 0.08473 -0.08277 0.27859 20 1PZ 0.01259 -0.00506 -0.01088 0.06217 0.00318 21 6 C 1S 0.34927 -0.09028 -0.47044 0.36876 0.04107 22 1PX 0.04108 -0.11773 -0.05583 -0.05811 0.16469 23 1PY 0.09863 -0.04031 0.01093 -0.08516 0.02373 24 1PZ -0.05782 0.03563 0.05753 0.12097 -0.05087 25 7 H 1S 0.13869 -0.12391 -0.13497 -0.18298 0.11932 26 8 H 1S 0.13871 -0.12342 0.13539 -0.18314 -0.11900 27 9 H 1S 0.12151 -0.01583 0.22685 0.21647 0.00724 28 10 H 1S 0.11329 0.21083 0.07892 -0.01883 0.28966 29 11 H 1S 0.11320 0.21051 -0.07980 -0.01925 -0.28970 30 12 H 1S 0.12141 -0.01673 -0.22677 0.21655 -0.00750 31 13 H 1S 0.11897 0.19677 0.08168 -0.05927 0.27192 32 14 H 1S 0.11890 0.19644 -0.08251 -0.05963 -0.27192 33 15 H 1S 0.16152 -0.00808 -0.17524 0.23630 -0.03424 34 16 H 1S 0.16161 -0.00735 0.17525 0.23627 0.03379 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28056 0.00142 0.02495 -0.01983 -0.01993 2 1PX -0.07114 0.13139 0.20747 0.18527 0.14100 3 1PY 0.16627 -0.29673 0.03885 0.28685 -0.05466 4 1PZ 0.11736 -0.23164 -0.13236 -0.16010 -0.07142 5 2 C 1S 0.28059 0.00130 0.02516 -0.01994 -0.01963 6 1PX 0.06982 0.12901 0.20792 0.18756 0.13975 7 1PY 0.16693 0.29774 -0.03705 -0.28539 0.05574 8 1PZ -0.11744 -0.23151 -0.13245 -0.16011 -0.07022 9 3 C 1S -0.23980 0.06018 -0.00933 -0.00425 0.02898 10 1PX 0.15034 0.01417 -0.08354 -0.24122 -0.00973 11 1PY -0.11848 0.34635 0.09840 0.04723 0.04762 12 1PZ -0.25304 -0.15529 0.15878 0.30660 0.14842 13 4 C 1S 0.14393 0.01025 -0.00307 -0.02079 0.02208 14 1PX -0.03222 -0.00588 -0.20028 0.10917 0.11767 15 1PY 0.09351 0.09565 0.04388 0.19144 -0.56090 16 1PZ -0.04994 -0.13638 0.42619 -0.22187 -0.02997 17 5 C 1S -0.14384 0.01048 -0.00307 -0.02076 0.02201 18 1PX 0.03145 -0.00523 -0.19995 0.11063 0.11362 19 1PY 0.09393 -0.09575 -0.04550 -0.19057 0.56174 20 1PZ 0.04952 -0.13638 0.42612 -0.22213 -0.03014 21 6 C 1S 0.23983 0.06007 -0.00916 -0.00425 0.02863 22 1PX -0.14950 0.01688 -0.08283 -0.24081 -0.00987 23 1PY -0.11984 -0.34610 -0.09920 -0.04896 -0.05050 24 1PZ 0.25289 -0.15547 0.15875 0.30674 0.14760 25 7 H 1S -0.25955 0.24393 0.13827 0.04724 0.10263 26 8 H 1S 0.25965 0.24380 0.13851 0.04714 0.10185 27 9 H 1S -0.18737 0.26320 0.05768 0.03531 0.03295 28 10 H 1S 0.07758 -0.02134 0.28217 -0.07447 -0.25509 29 11 H 1S -0.07780 -0.02116 0.28211 -0.07454 -0.25537 30 12 H 1S 0.18750 0.26308 0.05785 0.03517 0.03488 31 13 H 1S 0.12491 0.11914 -0.24206 0.19871 -0.17012 32 14 H 1S -0.12470 0.11925 -0.24205 0.19888 -0.16986 33 15 H 1S 0.24385 -0.14813 0.10462 0.23687 0.10480 34 16 H 1S -0.24394 -0.14805 0.10457 0.23672 0.10598 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 1 1 C 1S 0.06361 0.02274 0.06567 0.04695 0.02033 2 1PX -0.14223 0.28444 0.25245 0.04070 0.14723 3 1PY 0.00318 -0.18353 -0.02509 0.38729 0.00600 4 1PZ 0.20140 0.27683 -0.20553 0.19839 -0.13740 5 2 C 1S -0.06370 0.02342 -0.06549 0.04699 -0.02026 6 1PX 0.14344 0.28484 -0.24987 0.04396 -0.14722 7 1PY 0.00496 0.18600 -0.02571 -0.38697 0.00477 8 1PZ -0.20127 0.27559 0.20774 0.19844 0.13772 9 3 C 1S -0.05067 -0.00720 0.05267 0.00574 0.01048 10 1PX -0.08912 0.31272 0.11513 0.07306 0.10601 11 1PY 0.48448 -0.04550 0.01175 0.33020 0.05751 12 1PZ -0.11698 0.22784 -0.29364 -0.03701 -0.23684 13 4 C 1S -0.02226 0.01007 0.00115 0.00355 0.00036 14 1PX 0.00037 -0.30400 0.11783 -0.16809 -0.15863 15 1PY -0.00516 0.03330 0.00242 -0.10918 0.00029 16 1PZ -0.04565 -0.18849 -0.27063 -0.04941 0.37574 17 5 C 1S 0.02244 0.01008 -0.00106 0.00364 -0.00034 18 1PX -0.00018 -0.30250 -0.12043 -0.16880 0.15834 19 1PY -0.00189 -0.03538 0.00128 0.10799 0.00165 20 1PZ 0.04533 -0.19051 0.26922 -0.04909 -0.37571 21 6 C 1S 0.05082 -0.00679 -0.05268 0.00576 -0.01050 22 1PX 0.08584 0.31292 -0.11264 0.07535 -0.10612 23 1PY 0.48489 0.04717 0.01114 -0.32959 0.05643 24 1PZ 0.11819 0.22494 0.29560 -0.03754 0.23679 25 7 H 1S -0.12667 0.05344 0.27281 -0.22251 0.16188 26 8 H 1S 0.12728 0.05549 -0.27235 -0.22245 -0.16201 27 9 H 1S 0.34738 -0.08537 0.05347 0.26967 0.06266 28 10 H 1S -0.03567 0.02594 -0.20536 -0.00886 0.28243 29 11 H 1S 0.03429 0.02416 0.20561 -0.00877 -0.28230 30 12 H 1S -0.34728 -0.08450 -0.05412 0.26969 -0.06252 31 13 H 1S 0.02402 0.09106 0.20016 -0.03120 -0.27940 32 14 H 1S -0.02497 0.09239 -0.19957 -0.03143 0.27934 33 15 H 1S 0.18700 0.09022 0.20084 -0.15860 0.18446 34 16 H 1S -0.18635 0.09234 -0.20002 -0.15835 -0.18469 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S -0.00020 0.00638 -0.00420 -0.01679 0.05365 2 1PX 0.22103 0.33274 -0.22729 -0.34492 0.30364 3 1PY -0.03521 -0.01901 0.04639 0.00820 -0.00166 4 1PZ 0.26649 0.28566 -0.20755 -0.29372 0.29845 5 2 C 1S 0.00077 0.00636 -0.00431 0.01676 -0.05370 6 1PX -0.19184 0.35002 -0.23055 0.34216 -0.30366 7 1PY -0.03518 0.02467 -0.04833 0.01036 -0.00410 8 1PZ -0.24140 0.30711 -0.21067 0.29132 -0.29870 9 3 C 1S 0.05566 -0.04690 -0.08121 -0.01871 -0.04935 10 1PX -0.46520 0.05461 0.47912 -0.02737 0.34789 11 1PY -0.15997 0.04511 0.14639 0.00719 0.09962 12 1PZ -0.26603 -0.03143 0.28380 -0.01983 0.18020 13 4 C 1S -0.02243 0.07617 0.04494 0.07043 0.05857 14 1PX 0.23762 0.46738 0.21070 0.48819 0.34857 15 1PY -0.01769 0.10246 0.04244 0.07225 0.05757 16 1PZ 0.11647 0.18099 0.08949 0.19745 0.14651 17 5 C 1S 0.02872 0.07385 0.04572 -0.06966 -0.05830 18 1PX -0.19778 0.48656 0.21741 -0.48626 -0.34844 19 1PY -0.02761 -0.09715 -0.04177 0.06820 0.05495 20 1PZ -0.10111 0.19025 0.09211 -0.19649 -0.14636 21 6 C 1S -0.05922 -0.04199 -0.08126 0.01771 0.04909 22 1PX 0.46984 0.01587 0.48033 0.03321 -0.34793 23 1PY -0.15985 -0.03153 -0.14298 0.00564 0.09681 24 1PZ 0.26262 -0.05347 0.28373 0.02335 -0.17982 25 7 H 1S -0.05400 -0.00442 -0.03361 0.01077 -0.00106 26 8 H 1S 0.05332 -0.00889 -0.03346 -0.01118 0.00097 27 9 H 1S -0.04087 0.01038 0.00713 -0.00188 -0.02129 28 10 H 1S -0.05176 0.01225 0.04886 -0.04276 0.00090 29 11 H 1S 0.05251 0.00794 0.04824 0.04327 -0.00075 30 12 H 1S 0.04166 0.00706 0.00702 0.00183 0.02131 31 13 H 1S -0.07465 0.02663 0.04298 -0.03106 -0.00189 32 14 H 1S 0.07650 0.02032 0.04250 0.03144 0.00194 33 15 H 1S -0.01075 -0.09663 0.01157 0.07276 -0.01732 34 16 H 1S 0.00248 -0.09731 0.01243 -0.07273 0.01728 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.14362 0.07183 -0.00632 0.02411 -0.24107 2 1PX 0.05460 -0.29631 0.00677 -0.00111 0.07122 3 1PY 0.56942 -0.06388 -0.03686 -0.01761 0.15125 4 1PZ -0.04711 0.29514 0.00629 0.00466 -0.06938 5 2 C 1S -0.14340 0.07246 0.00614 0.02426 -0.24292 6 1PX -0.05965 -0.29709 -0.00651 -0.00130 0.07347 7 1PY 0.56911 0.06066 -0.03709 0.01698 -0.15016 8 1PZ 0.04760 0.29513 -0.00636 0.00457 -0.07011 9 3 C 1S -0.03964 -0.14407 0.02941 -0.01855 0.14602 10 1PX -0.13106 -0.22069 0.00107 -0.00938 0.11134 11 1PY 0.22552 0.08817 0.00185 0.04013 -0.40378 12 1PZ 0.02721 0.31206 0.00573 -0.01836 0.07935 13 4 C 1S -0.01085 0.00311 -0.20476 -0.02666 0.01623 14 1PX -0.00032 0.01144 -0.07178 0.17171 0.00037 15 1PY 0.02356 0.00191 0.62753 -0.01566 0.01652 16 1PZ -0.00048 -0.00453 -0.02266 -0.39979 -0.04790 17 5 C 1S 0.01089 0.00310 0.20552 -0.02330 0.01628 18 1PX 0.00016 0.01140 0.06443 0.17250 0.00072 19 1PY 0.02355 -0.00183 0.62742 0.02701 -0.01596 20 1PZ 0.00051 -0.00456 0.02924 -0.39881 -0.04780 21 6 C 1S 0.03943 -0.14389 -0.02901 -0.01899 0.14507 22 1PX 0.12896 -0.21990 -0.00101 -0.00907 0.10734 23 1PY 0.22616 -0.09023 0.00202 -0.04009 0.40407 24 1PZ -0.02671 0.31171 -0.00542 -0.01836 0.08049 25 7 H 1S 0.11088 0.31071 -0.01443 -0.02093 0.16593 26 8 H 1S -0.11054 0.31073 0.01460 -0.02074 0.16618 27 9 H 1S -0.24696 0.04583 -0.02663 -0.02855 0.29787 28 10 H 1S -0.00910 0.00536 -0.16894 0.41137 0.02798 29 11 H 1S 0.00903 0.00538 0.16205 0.41350 0.02819 30 12 H 1S 0.24681 0.04531 0.02653 -0.02805 0.29822 31 13 H 1S -0.00329 -0.00748 -0.16392 -0.36713 -0.06368 32 14 H 1S 0.00327 -0.00751 0.16937 -0.36416 -0.06340 33 15 H 1S -0.07531 -0.20579 0.01935 0.03885 -0.28634 34 16 H 1S 0.07511 -0.20609 -0.01986 0.03869 -0.28599 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S 0.35280 -0.34033 -0.00696 -0.07386 -0.15215 2 1PX -0.24879 -0.13156 0.05802 -0.04266 0.07956 3 1PY -0.03244 -0.05568 0.03294 0.00434 -0.28341 4 1PZ 0.17420 0.15583 -0.08024 0.07046 -0.10130 5 2 C 1S -0.35202 0.33978 -0.00535 0.07404 0.15037 6 1PX 0.24843 0.13190 0.05861 0.04248 -0.07774 7 1PY -0.02999 -0.05494 -0.03327 0.00487 -0.28539 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0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX 0.00000 0.98532 23 1PY 0.00000 0.00000 1.08812 24 1PZ 0.00000 0.00000 0.00000 1.07119 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86532 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 31 32 33 34 31 13 H 1S 0.85613 32 14 H 1S 0.00000 0.85613 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00973 3 1PY 0.99284 4 1PZ 1.05062 5 2 C 1S 1.10059 6 1PX 1.00938 7 1PY 0.99331 8 1PZ 1.05075 9 3 C 1S 1.12398 10 1PX 0.98509 11 1PY 1.08815 12 1PZ 1.07113 13 4 C 1S 1.11900 14 1PX 1.02288 15 1PY 1.02269 16 1PZ 1.11570 17 5 C 1S 1.11903 18 1PX 1.02282 19 1PY 1.02282 20 1PZ 1.11574 21 6 C 1S 1.12398 22 1PX 0.98532 23 1PY 1.08812 24 1PZ 1.07119 25 7 H 1S 0.86250 26 8 H 1S 0.86249 27 9 H 1S 0.86535 28 10 H 1S 0.86255 29 11 H 1S 0.86255 30 12 H 1S 0.86532 31 13 H 1S 0.85613 32 14 H 1S 0.85613 33 15 H 1S 0.85078 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268606 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 H 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 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865320 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856132 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.153760 2 C -0.154019 3 C -0.268346 4 C -0.280276 5 C -0.280411 6 C -0.268606 7 H 0.137498 8 H 0.137512 9 H 0.134655 10 H 0.137455 11 H 0.137454 12 H 0.134680 13 H 0.143868 14 H 0.143869 15 H 0.149220 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016262 2 C -0.016507 3 C 0.015516 4 C 0.001047 5 C 0.000912 6 C 0.015294 APT charges: 1 1 C -0.153760 2 C -0.154019 3 C -0.268346 4 C -0.280276 5 C -0.280411 6 C -0.268606 7 H 0.137498 8 H 0.137512 9 H 0.134655 10 H 0.137455 11 H 0.137454 12 H 0.134680 13 H 0.143868 14 H 0.143869 15 H 0.149220 16 H 0.149207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016262 2 C -0.016507 3 C 0.015516 4 C 0.001047 5 C 0.000912 6 C 0.015294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0010 Z= 0.1479 Tot= 0.5517 N-N= 1.440471543828D+02 E-N=-2.461442302077D+02 KE=-2.102702621261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075210 2 O -0.952661 -0.971421 3 O -0.926217 -0.941261 4 O -0.805959 -0.818320 5 O -0.751856 -0.777571 6 O -0.656491 -0.680201 7 O -0.619267 -0.613093 8 O -0.588273 -0.586498 9 O -0.530482 -0.499583 10 O -0.512339 -0.489801 11 O -0.501753 -0.505151 12 O -0.462271 -0.453807 13 O -0.461066 -0.480607 14 O -0.440229 -0.447711 15 O -0.429255 -0.457701 16 O -0.327555 -0.360846 17 O -0.325330 -0.354732 18 V 0.017316 -0.260069 19 V 0.030664 -0.254560 20 V 0.098253 -0.218326 21 V 0.184936 -0.168044 22 V 0.193656 -0.188134 23 V 0.209690 -0.151715 24 V 0.210099 -0.237053 25 V 0.216289 -0.211602 26 V 0.218220 -0.178903 27 V 0.224911 -0.243686 28 V 0.229005 -0.244546 29 V 0.234945 -0.245870 30 V 0.238247 -0.189032 31 V 0.239724 -0.207089 32 V 0.244456 -0.201754 33 V 0.244612 -0.228594 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102702621261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.021 60.149 -7.648 -0.033 24.970 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 -0.000018545 0.000022306 0.000006269 2 6 -0.000039286 0.000005414 0.000040007 3 6 0.000076263 -0.000019883 -0.000017372 4 6 -0.000038359 -0.000069658 -0.000016105 5 6 0.000018151 0.000061896 0.000001873 6 6 0.000006664 0.000008498 -0.000009412 7 1 -0.000000054 -0.000000635 0.000002179 8 1 -0.000000125 0.000001284 0.000001689 9 1 0.000007546 -0.000001007 -0.000001618 10 1 -0.000021904 -0.000001380 -0.000019822 11 1 -0.000012498 0.000000587 -0.000004991 12 1 0.000011860 -0.000007385 0.000002038 13 1 -0.000008989 -0.000002814 0.000003248 14 1 -0.000013728 0.000000918 -0.000005720 15 1 0.000008164 -0.000003645 0.000006391 16 1 0.000024840 0.000005506 0.000011345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076263 RMS 0.000022390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071478 RMS 0.000014175 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10188 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04756 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 0.10732 Eigenvalues --- 0.11015 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40482 0.56157 Eigenvalues --- 0.56698 0.64378 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R1 D33 1 0.59281 0.59240 -0.16018 0.15735 -0.15626 D31 D13 D7 R4 R2 1 0.15624 -0.13986 0.13971 -0.13644 -0.13626 RFO step: Lambda0=2.833893994D-08 Lambda=-1.90961037D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031697 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00003 0.00000 -0.00011 -0.00011 2.66661 R2 2.60728 -0.00002 0.00000 0.00010 0.00010 2.60738 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.60751 -0.00007 0.00000 -0.00013 -0.00013 2.60738 R5 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R6 3.99475 0.00007 0.00000 0.00151 0.00151 3.99626 R7 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R8 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R9 2.61118 -0.00006 0.00000 -0.00004 -0.00004 2.61114 R10 2.04625 0.00000 0.00000 -0.00006 -0.00006 2.04619 R11 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R12 3.99777 0.00002 0.00000 -0.00151 -0.00151 3.99626 R13 2.04612 0.00000 0.00000 0.00006 0.00006 2.04619 R14 2.04713 0.00000 0.00000 0.00006 0.00006 2.04720 R15 2.04447 0.00001 0.00000 0.00006 0.00006 2.04454 R16 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 A1 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A2 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A3 2.09692 -0.00001 0.00000 -0.00006 -0.00006 2.09686 A4 2.10679 0.00001 0.00000 0.00006 0.00006 2.10684 A5 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A6 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A7 1.74444 -0.00001 0.00000 -0.00043 -0.00043 1.74401 A8 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A9 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A10 1.78124 0.00001 0.00000 0.00010 0.00010 1.78134 A11 1.52526 0.00002 0.00000 0.00011 0.00011 1.52537 A12 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A13 1.91804 -0.00001 0.00000 -0.00014 -0.00014 1.91790 A14 1.56385 0.00002 0.00000 0.00015 0.00015 1.56401 A15 1.57233 0.00000 0.00000 -0.00024 -0.00024 1.57209 A16 2.10999 0.00000 0.00000 0.00014 0.00014 2.11013 A17 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A18 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99325 A19 1.91773 0.00001 0.00000 0.00016 0.00016 1.91790 A20 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A21 2.10587 -0.00001 0.00000 -0.00013 -0.00013 2.10574 A22 1.56353 0.00000 0.00000 0.00047 0.00047 1.56401 A23 1.57166 0.00000 0.00000 0.00043 0.00043 1.57209 A24 1.99341 0.00000 0.00000 -0.00016 -0.00016 1.99325 A25 1.74383 -0.00001 0.00000 0.00018 0.00018 1.74401 A26 2.11131 0.00000 0.00000 -0.00018 -0.00018 2.11113 A27 2.12530 0.00000 0.00000 -0.00010 -0.00010 2.12521 A28 1.78125 0.00001 0.00000 0.00009 0.00009 1.78134 A29 1.52474 0.00002 0.00000 0.00063 0.00063 1.52537 A30 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97862 D1 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D2 -2.96279 0.00000 0.00000 0.00018 0.00018 -2.96261 D3 2.96242 0.00001 0.00000 0.00019 0.00019 2.96261 D4 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D5 1.04041 0.00001 0.00000 0.00028 0.00028 1.04069 D6 2.97114 0.00001 0.00000 0.00045 0.00045 2.97159 D7 -0.58369 0.00000 0.00000 -0.00056 -0.00056 -0.58425 D8 -1.91903 0.00001 0.00000 0.00031 0.00031 -1.91872 D9 0.01171 0.00001 0.00000 0.00048 0.00048 0.01219 D10 2.74007 0.00000 0.00000 -0.00053 -0.00053 2.73953 D11 -1.04085 -0.00001 0.00000 0.00016 0.00016 -1.04069 D12 -2.97192 0.00000 0.00000 0.00032 0.00032 -2.97159 D13 0.58422 0.00001 0.00000 0.00003 0.00003 0.58425 D14 1.91851 0.00000 0.00000 0.00020 0.00021 1.91871 D15 -0.01256 0.00000 0.00000 0.00037 0.00037 -0.01219 D16 -2.73961 0.00002 0.00000 0.00008 0.00008 -2.73953 D17 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D18 3.05427 0.00000 0.00000 0.00018 0.00018 3.05445 D19 -1.23557 0.00000 0.00000 0.00007 0.00007 -1.23549 D20 3.08795 0.00000 0.00000 -0.00010 -0.00010 3.08785 D21 -1.04979 0.00000 0.00000 0.00008 0.00008 -1.04971 D22 0.94357 0.00000 0.00000 -0.00003 -0.00003 0.94354 D23 -1.21703 0.00000 0.00000 -0.00005 -0.00005 -1.21709 D24 0.92841 0.00001 0.00000 0.00013 0.00013 0.92854 D25 2.92176 0.00000 0.00000 0.00002 0.00002 2.92179 D26 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D27 1.77977 0.00001 0.00000 0.00066 0.00066 1.78043 D28 -1.78790 0.00000 0.00000 -0.00057 -0.00057 -1.78847 D29 -1.78028 -0.00001 0.00000 -0.00015 -0.00015 -1.78043 D30 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D31 2.71502 -0.00002 0.00000 -0.00073 -0.00073 2.71429 D32 1.78883 0.00000 0.00000 -0.00036 -0.00036 1.78847 D33 -2.71457 0.00001 0.00000 0.00028 0.00028 -2.71429 D34 0.00095 0.00000 0.00000 -0.00095 -0.00094 0.00000 D35 -0.90877 0.00000 0.00000 -0.00005 -0.00005 -0.90882 D36 -3.08789 0.00001 0.00000 0.00004 0.00004 -3.08785 D37 1.21711 0.00000 0.00000 -0.00003 -0.00003 1.21709 D38 -3.05430 0.00000 0.00000 -0.00014 -0.00014 -3.05444 D39 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D40 -0.92842 0.00000 0.00000 -0.00012 -0.00012 -0.92854 D41 1.23547 0.00000 0.00000 0.00003 0.00002 1.23549 D42 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D43 -2.92183 0.00000 0.00000 0.00005 0.00005 -2.92179 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-8.131104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1139 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1155 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3395 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.71 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3426 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.949 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9573 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.7622 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0575 -DE/DX = 0.0 ! ! A11 A(4,3,16) 87.3909 -DE/DX = 0.0 ! ! A12 A(9,3,16) 113.3652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8957 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6022 -DE/DX = 0.0 ! ! A15 A(3,4,13) 90.0877 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8937 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.6467 -DE/DX = 0.0 ! ! A18 A(10,4,13) 114.2107 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.878 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.9094 -DE/DX = 0.0 ! ! A21 A(4,5,14) 120.6577 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.5839 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.0495 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.2139 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9139 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.969 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.7709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0583 -DE/DX = 0.0 ! ! A29 A(5,6,15) 87.3613 -DE/DX = 0.0 ! ! A30 A(12,6,15) 113.3702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7344 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0082 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.6108 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2339 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -33.4429 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9521 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.671 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 156.9942 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.636 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -170.2782 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 33.4733 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9225 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7197 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -156.9681 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0717 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9966 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -70.7927 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 176.9268 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -60.1484 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 54.0623 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.7309 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 53.194 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 167.4047 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 101.9732 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.439 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -102.0025 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0285 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 155.5593 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 102.4923 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -155.5336 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.0542 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0686 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.9233 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.7355 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -174.9987 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1466 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -53.1946 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 70.7871 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -54.0675 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -167.4087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 -1.253870 0.000000 2 6 0 -0.810586 0.157282 0.000085 3 6 0 -1.694258 0.858384 0.794769 4 6 0 -3.527015 0.132724 0.031143 5 6 0 -3.522150 -1.249045 0.030803 6 6 0 -1.682724 -1.962081 0.794710 7 1 0 -0.216654 -1.768743 -0.759074 8 1 0 -0.226334 0.676969 -0.758808 9 1 0 -1.811995 1.928398 0.686186 10 1 0 -4.056449 0.686652 0.796248 11 1 0 -4.047169 -1.807281 0.795723 12 1 0 -1.792576 -3.032842 0.685680 13 1 0 -3.365622 0.685753 -0.886335 14 1 0 -3.356027 -1.800619 -0.886640 15 1 0 -2.000201 -1.593238 1.765050 16 1 0 -2.008531 0.486955 1.765210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411163 0.000000 3 C 2.425724 1.379834 0.000000 4 C 3.055033 2.716718 2.113931 0.000000 5 C 2.717375 3.054714 2.892419 1.381778 0.000000 6 C 1.379713 2.425645 2.820489 2.893553 2.115529 7 H 1.089672 2.153753 3.391097 3.898527 3.438066 8 H 2.153771 1.089653 2.145067 3.437255 3.898130 9 H 3.407611 2.147186 1.081934 2.568038 3.667465 10 H 3.869348 3.383746 2.368426 1.082831 2.149024 11 H 3.383991 3.868852 3.555554 2.149131 1.082763 12 H 2.147160 3.407526 3.893996 3.668447 2.569479 13 H 3.332379 2.755582 2.376840 1.083353 2.146878 14 H 2.755547 3.331505 3.557936 2.146946 1.083297 15 H 2.158515 2.755831 2.654335 2.883841 2.332897 16 H 2.755909 2.158570 1.085579 2.332008 2.883211 6 7 8 9 10 6 C 0.000000 7 H 2.144991 0.000000 8 H 3.391029 2.445731 0.000000 9 H 3.894139 4.278170 2.483627 0.000000 10 H 3.556734 4.815809 4.133772 2.567415 0.000000 11 H 2.369507 4.134214 4.815272 4.354687 2.493950 12 H 1.081889 2.483705 4.278125 4.961278 4.355684 13 H 3.559366 3.994590 3.141889 2.535892 1.818881 14 H 2.377593 3.142125 3.993715 4.331672 3.083702 15 H 1.085540 3.095649 3.830183 3.687993 3.219415 16 H 2.654392 3.830275 3.095642 1.811264 2.274365 11 12 13 14 15 11 H 0.000000 12 H 2.568521 0.000000 13 H 3.083674 4.332857 0.000000 14 H 1.818809 2.536719 2.486391 0.000000 15 H 2.274970 1.811245 3.753401 2.985420 0.000000 16 H 3.218613 3.687952 2.985282 3.752472 2.080210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.263128 -0.700874 -0.285050 2 6 0 1.257492 0.710278 -0.284965 3 6 0 0.373817 1.411377 0.509719 4 6 0 -1.458937 0.685711 -0.253907 5 6 0 -1.454068 -0.696058 -0.254247 6 6 0 0.385361 -1.409088 0.509660 7 1 0 1.851430 -1.215745 -1.044124 8 1 0 1.841742 1.229967 -1.043858 9 1 0 0.256077 2.481391 0.401136 10 1 0 -1.988373 1.239638 0.511198 11 1 0 -1.979085 -1.254295 0.510673 12 1 0 0.275512 -2.479849 0.400630 13 1 0 -1.297546 1.238741 -1.171385 14 1 0 -1.287943 -1.247631 -1.171690 15 1 0 0.067882 -1.040246 1.480000 16 1 0 0.059546 1.039947 1.480160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992574 3.8660693 2.4555751 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RPM6|ZDO|C6H10|HZ4315|20-Mar-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.80495355,-1.25386995, 0.|C,-0.81058555,0.15728205,0.000085|C,-1.69425755,0.85838405,0.794769 |C,-3.52701455,0.13272405,0.031143|C,-3.52214955,-1.24904495,0.030803| C,-1.68272355,-1.96208095,0.79471|H,-0.21665355,-1.76874295,-0.759074| H,-0.22633355,0.67696905,-0.758808|H,-1.81199455,1.92839805,0.686186|H ,-4.05644855,0.68665205,0.796248|H,-4.04716855,-1.80728095,0.795723|H, -1.79257555,-3.03284195,0.68568|H,-3.36562155,0.68575305,-0.886335|H,- 3.35602655,-1.80061895,-0.88664|H,-2.00020055,-1.59323795,1.76505|H,-2 .00853055,0.48695505,1.76521||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128603|RMSD=2.612e-009|RMSF=2.239e-005|Dipole=-0.20913,-0.0003837,0.0 581861|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:44:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\Min_TS(2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.80495355,-1.25386995,0. C,0,-0.81058555,0.15728205,0.000085 C,0,-1.69425755,0.85838405,0.794769 C,0,-3.52701455,0.13272405,0.031143 C,0,-3.52214955,-1.24904495,0.030803 C,0,-1.68272355,-1.96208095,0.79471 H,0,-0.21665355,-1.76874295,-0.759074 H,0,-0.22633355,0.67696905,-0.758808 H,0,-1.81199455,1.92839805,0.686186 H,0,-4.05644855,0.68665205,0.796248 H,0,-4.04716855,-1.80728095,0.795723 H,0,-1.79257555,-3.03284195,0.68568 H,0,-3.36562155,0.68575305,-0.886335 H,0,-3.35602655,-1.80061895,-0.88664 H,0,-2.00020055,-1.59323795,1.76505 H,0,-2.00853055,0.48695505,1.76521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1139 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1155 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3395 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.71 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3426 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1428 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.949 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9573 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.7622 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.0575 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.3909 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 113.3652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8957 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 89.6022 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 90.0877 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.8937 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 120.6467 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 114.2107 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.878 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.9094 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 120.6577 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 89.5839 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 90.0495 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 114.2139 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.9139 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.969 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 121.7709 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 102.0583 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 87.3613 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 113.3702 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7344 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0082 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.6108 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 170.2339 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -33.4429 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9521 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.671 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 156.9942 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.636 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -170.2782 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 33.4733 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9225 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7197 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -156.9681 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 52.0717 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 174.9966 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -70.7927 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 176.9268 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -60.1484 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 54.0623 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.7309 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 53.194 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 167.4047 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 101.9732 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) -102.439 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -102.0025 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0285 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) 155.5593 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 102.4923 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -155.5336 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,14) 0.0542 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -52.0686 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -176.9233 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 69.7355 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -174.9987 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 60.1466 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,15) -53.1946 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 70.7871 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) -54.0675 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -167.4087 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 -0.804954 -1.253870 0.000000 2 6 0 -0.810586 0.157282 0.000085 3 6 0 -1.694258 0.858384 0.794769 4 6 0 -3.527015 0.132724 0.031143 5 6 0 -3.522150 -1.249045 0.030803 6 6 0 -1.682724 -1.962081 0.794710 7 1 0 -0.216654 -1.768743 -0.759074 8 1 0 -0.226334 0.676969 -0.758808 9 1 0 -1.811995 1.928398 0.686186 10 1 0 -4.056449 0.686652 0.796248 11 1 0 -4.047169 -1.807281 0.795723 12 1 0 -1.792576 -3.032842 0.685680 13 1 0 -3.365622 0.685753 -0.886335 14 1 0 -3.356027 -1.800619 -0.886640 15 1 0 -2.000201 -1.593238 1.765050 16 1 0 -2.008531 0.486955 1.765210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411163 0.000000 3 C 2.425724 1.379834 0.000000 4 C 3.055033 2.716718 2.113931 0.000000 5 C 2.717375 3.054714 2.892419 1.381778 0.000000 6 C 1.379713 2.425645 2.820489 2.893553 2.115529 7 H 1.089672 2.153753 3.391097 3.898527 3.438066 8 H 2.153771 1.089653 2.145067 3.437255 3.898130 9 H 3.407611 2.147186 1.081934 2.568038 3.667465 10 H 3.869348 3.383746 2.368426 1.082831 2.149024 11 H 3.383991 3.868852 3.555554 2.149131 1.082763 12 H 2.147160 3.407526 3.893996 3.668447 2.569479 13 H 3.332379 2.755582 2.376840 1.083353 2.146878 14 H 2.755547 3.331505 3.557936 2.146946 1.083297 15 H 2.158515 2.755831 2.654335 2.883841 2.332897 16 H 2.755909 2.158570 1.085579 2.332008 2.883211 6 7 8 9 10 6 C 0.000000 7 H 2.144991 0.000000 8 H 3.391029 2.445731 0.000000 9 H 3.894139 4.278170 2.483627 0.000000 10 H 3.556734 4.815809 4.133772 2.567415 0.000000 11 H 2.369507 4.134214 4.815272 4.354687 2.493950 12 H 1.081889 2.483705 4.278125 4.961278 4.355684 13 H 3.559366 3.994590 3.141889 2.535892 1.818881 14 H 2.377593 3.142125 3.993715 4.331672 3.083702 15 H 1.085540 3.095649 3.830183 3.687993 3.219415 16 H 2.654392 3.830275 3.095642 1.811264 2.274365 11 12 13 14 15 11 H 0.000000 12 H 2.568521 0.000000 13 H 3.083674 4.332857 0.000000 14 H 1.818809 2.536719 2.486391 0.000000 15 H 2.274970 1.811245 3.753401 2.985420 0.000000 16 H 3.218613 3.687952 2.985282 3.752472 2.080210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.263128 -0.700874 -0.285050 2 6 0 1.257492 0.710278 -0.284965 3 6 0 0.373817 1.411377 0.509719 4 6 0 -1.458937 0.685711 -0.253907 5 6 0 -1.454068 -0.696058 -0.254247 6 6 0 0.385361 -1.409088 0.509660 7 1 0 1.851430 -1.215745 -1.044124 8 1 0 1.841742 1.229967 -1.043858 9 1 0 0.256077 2.481391 0.401136 10 1 0 -1.988373 1.239638 0.511198 11 1 0 -1.979085 -1.254295 0.510673 12 1 0 0.275512 -2.479849 0.400630 13 1 0 -1.297546 1.238741 -1.171385 14 1 0 -1.287943 -1.247631 -1.171690 15 1 0 0.067882 -1.040246 1.480000 16 1 0 0.059546 1.039947 1.480160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992574 3.8660693 2.4555751 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.386966495650 -1.324459751306 -0.538666434179 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 2.376314931963 1.342231026127 -0.538505807458 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 0.706412574968 2.667116395617 0.963229314728 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 C4 Shell 4 SP 6 bf 13 - 16 -2.756991787320 1.295806526736 -0.479814693223 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 C5 Shell 5 SP 6 bf 17 - 20 -2.747789823190 -1.315358432423 -0.480457200108 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 C6 Shell 6 SP 6 bf 21 - 24 0.728225917156 -2.662789951239 0.963117820886 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 25 - 25 3.498695526943 -2.297425118351 -1.973108408773 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 26 - 26 3.480388027799 2.324300702365 -1.972605741622 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 27 - 27 0.483915348467 4.689149094256 0.758037182041 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 H10 Shell 10 S 6 bf 28 - 28 -3.757480438811 2.342575507737 0.966024219679 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 H11 Shell 11 S 6 bf 29 - 29 -3.739928535354 -2.370274799277 0.965032113459 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 30 - 30 0.520642267368 -4.686235666508 0.757080980618 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 31 - 31 -2.452006598119 2.340880866839 -2.213596846170 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 H14 Shell 14 S 6 bf 32 - 32 -2.433859477150 -2.357681218959 -2.214173212641 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 H15 Shell 15 S 6 bf 33 - 33 0.128279079002 -1.965779635888 2.796794676671 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 0.112524944486 1.965215386718 2.797097032852 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471543828 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\Min_TS(2).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=895192. 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) = 0.112860261063 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.66D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.98D-08 Max=1.07D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) 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 -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.42069 -0.30464 -0.28735 -0.26947 0.18343 2 1PX -0.08945 -0.01539 0.08235 -0.14910 0.01666 3 1PY 0.06815 -0.06913 0.20508 -0.20463 -0.12100 4 1PZ 0.05899 -0.01174 -0.06467 0.17737 0.00850 5 2 C 1S 0.42073 -0.30356 0.28830 -0.26976 -0.18312 6 1PX -0.08895 -0.01629 -0.08390 -0.15071 -0.01539 7 1PY -0.06883 0.06977 0.20419 0.20320 -0.12137 8 1PZ 0.05899 -0.01148 0.06470 0.17733 -0.00891 9 3 C 1S 0.34948 -0.08836 0.47072 0.36855 -0.04161 10 1PX 0.04181 -0.11800 0.05618 -0.05892 -0.16498 11 1PY -0.09827 0.03936 0.01133 0.08470 0.02244 12 1PZ -0.05783 0.03536 -0.05759 0.12107 0.05057 13 4 C 1S 0.27717 0.50637 0.11833 -0.12778 0.40899 14 1PX 0.04618 -0.04428 0.03268 0.05710 -0.03802 15 1PY -0.06264 -0.14400 0.08564 0.08360 0.27822 16 1PZ 0.01258 -0.00509 0.01100 0.06227 -0.00315 17 5 C 1S 0.27700 0.50590 -0.12043 -0.12842 -0.40894 18 1PX 0.04569 -0.04536 -0.03297 0.05766 0.03580 19 1PY 0.06307 0.14400 0.08473 -0.08277 0.27859 20 1PZ 0.01259 -0.00506 -0.01088 0.06217 0.00318 21 6 C 1S 0.34927 -0.09028 -0.47044 0.36876 0.04107 22 1PX 0.04108 -0.11773 -0.05583 -0.05811 0.16469 23 1PY 0.09863 -0.04031 0.01093 -0.08516 0.02373 24 1PZ -0.05782 0.03563 0.05753 0.12097 -0.05087 25 7 H 1S 0.13869 -0.12391 -0.13497 -0.18298 0.11932 26 8 H 1S 0.13871 -0.12342 0.13539 -0.18314 -0.11900 27 9 H 1S 0.12151 -0.01583 0.22685 0.21647 0.00724 28 10 H 1S 0.11329 0.21083 0.07892 -0.01883 0.28966 29 11 H 1S 0.11320 0.21051 -0.07980 -0.01925 -0.28970 30 12 H 1S 0.12141 -0.01673 -0.22677 0.21655 -0.00750 31 13 H 1S 0.11897 0.19677 0.08168 -0.05927 0.27192 32 14 H 1S 0.11890 0.19644 -0.08251 -0.05963 -0.27192 33 15 H 1S 0.16152 -0.00808 -0.17524 0.23630 -0.03424 34 16 H 1S 0.16161 -0.00735 0.17525 0.23627 0.03379 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28056 0.00142 0.02495 -0.01983 -0.01993 2 1PX -0.07114 0.13139 0.20747 0.18527 0.14100 3 1PY 0.16627 -0.29673 0.03885 0.28685 -0.05466 4 1PZ 0.11736 -0.23164 -0.13236 -0.16010 -0.07142 5 2 C 1S 0.28059 0.00130 0.02516 -0.01994 -0.01963 6 1PX 0.06982 0.12901 0.20792 0.18756 0.13975 7 1PY 0.16693 0.29774 -0.03705 -0.28539 0.05574 8 1PZ -0.11744 -0.23151 -0.13245 -0.16011 -0.07022 9 3 C 1S -0.23980 0.06018 -0.00933 -0.00425 0.02898 10 1PX 0.15034 0.01417 -0.08354 -0.24122 -0.00973 11 1PY -0.11848 0.34635 0.09840 0.04723 0.04762 12 1PZ -0.25304 -0.15529 0.15878 0.30660 0.14842 13 4 C 1S 0.14393 0.01025 -0.00307 -0.02079 0.02208 14 1PX -0.03222 -0.00588 -0.20028 0.10917 0.11767 15 1PY 0.09351 0.09565 0.04388 0.19144 -0.56090 16 1PZ -0.04994 -0.13638 0.42619 -0.22187 -0.02997 17 5 C 1S -0.14384 0.01048 -0.00307 -0.02076 0.02201 18 1PX 0.03145 -0.00523 -0.19995 0.11063 0.11362 19 1PY 0.09393 -0.09575 -0.04550 -0.19057 0.56174 20 1PZ 0.04952 -0.13638 0.42612 -0.22213 -0.03014 21 6 C 1S 0.23983 0.06007 -0.00916 -0.00425 0.02863 22 1PX -0.14950 0.01688 -0.08283 -0.24081 -0.00987 23 1PY -0.11984 -0.34610 -0.09920 -0.04896 -0.05050 24 1PZ 0.25289 -0.15547 0.15875 0.30674 0.14760 25 7 H 1S -0.25955 0.24393 0.13827 0.04724 0.10263 26 8 H 1S 0.25965 0.24380 0.13851 0.04714 0.10185 27 9 H 1S -0.18737 0.26320 0.05768 0.03531 0.03295 28 10 H 1S 0.07758 -0.02134 0.28217 -0.07447 -0.25509 29 11 H 1S -0.07780 -0.02116 0.28211 -0.07454 -0.25537 30 12 H 1S 0.18750 0.26308 0.05785 0.03517 0.03488 31 13 H 1S 0.12491 0.11914 -0.24206 0.19871 -0.17012 32 14 H 1S -0.12470 0.11925 -0.24205 0.19888 -0.16986 33 15 H 1S 0.24385 -0.14813 0.10462 0.23687 0.10480 34 16 H 1S -0.24394 -0.14805 0.10457 0.23672 0.10598 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 1 1 C 1S 0.06361 0.02274 0.06567 0.04695 0.02033 2 1PX -0.14223 0.28444 0.25245 0.04070 0.14723 3 1PY 0.00318 -0.18353 -0.02509 0.38729 0.00600 4 1PZ 0.20140 0.27683 -0.20553 0.19839 -0.13740 5 2 C 1S -0.06370 0.02342 -0.06549 0.04699 -0.02026 6 1PX 0.14344 0.28484 -0.24987 0.04396 -0.14722 7 1PY 0.00496 0.18600 -0.02571 -0.38697 0.00477 8 1PZ -0.20127 0.27559 0.20774 0.19844 0.13772 9 3 C 1S -0.05067 -0.00720 0.05267 0.00574 0.01048 10 1PX -0.08912 0.31272 0.11513 0.07306 0.10601 11 1PY 0.48448 -0.04550 0.01175 0.33020 0.05751 12 1PZ -0.11698 0.22784 -0.29364 -0.03701 -0.23684 13 4 C 1S -0.02226 0.01007 0.00115 0.00355 0.00036 14 1PX 0.00037 -0.30400 0.11783 -0.16809 -0.15863 15 1PY -0.00516 0.03330 0.00242 -0.10918 0.00029 16 1PZ -0.04565 -0.18849 -0.27063 -0.04941 0.37574 17 5 C 1S 0.02244 0.01008 -0.00106 0.00364 -0.00034 18 1PX -0.00018 -0.30250 -0.12043 -0.16880 0.15834 19 1PY -0.00189 -0.03538 0.00128 0.10799 0.00165 20 1PZ 0.04533 -0.19051 0.26922 -0.04909 -0.37571 21 6 C 1S 0.05082 -0.00679 -0.05268 0.00576 -0.01050 22 1PX 0.08584 0.31292 -0.11264 0.07535 -0.10612 23 1PY 0.48489 0.04717 0.01114 -0.32959 0.05643 24 1PZ 0.11819 0.22494 0.29560 -0.03754 0.23679 25 7 H 1S -0.12667 0.05344 0.27281 -0.22251 0.16188 26 8 H 1S 0.12728 0.05549 -0.27235 -0.22245 -0.16201 27 9 H 1S 0.34738 -0.08537 0.05347 0.26967 0.06266 28 10 H 1S -0.03567 0.02594 -0.20536 -0.00886 0.28243 29 11 H 1S 0.03429 0.02416 0.20561 -0.00877 -0.28230 30 12 H 1S -0.34728 -0.08450 -0.05412 0.26969 -0.06252 31 13 H 1S 0.02402 0.09106 0.20016 -0.03120 -0.27940 32 14 H 1S -0.02497 0.09239 -0.19957 -0.03143 0.27934 33 15 H 1S 0.18700 0.09022 0.20084 -0.15860 0.18446 34 16 H 1S -0.18635 0.09234 -0.20002 -0.15835 -0.18469 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S -0.00020 0.00638 -0.00420 -0.01679 0.05365 2 1PX 0.22103 0.33274 -0.22729 -0.34492 0.30364 3 1PY -0.03521 -0.01901 0.04639 0.00820 -0.00166 4 1PZ 0.26649 0.28566 -0.20755 -0.29372 0.29845 5 2 C 1S 0.00077 0.00636 -0.00431 0.01676 -0.05370 6 1PX -0.19184 0.35002 -0.23055 0.34216 -0.30366 7 1PY -0.03518 0.02467 -0.04833 0.01036 -0.00410 8 1PZ -0.24140 0.30711 -0.21067 0.29132 -0.29870 9 3 C 1S 0.05566 -0.04690 -0.08121 -0.01871 -0.04935 10 1PX -0.46520 0.05461 0.47912 -0.02737 0.34789 11 1PY -0.15997 0.04511 0.14639 0.00719 0.09962 12 1PZ -0.26603 -0.03143 0.28380 -0.01983 0.18020 13 4 C 1S -0.02243 0.07617 0.04494 0.07043 0.05857 14 1PX 0.23762 0.46738 0.21070 0.48819 0.34857 15 1PY -0.01769 0.10246 0.04244 0.07225 0.05757 16 1PZ 0.11647 0.18099 0.08949 0.19745 0.14651 17 5 C 1S 0.02872 0.07385 0.04572 -0.06966 -0.05830 18 1PX -0.19778 0.48656 0.21741 -0.48626 -0.34844 19 1PY -0.02761 -0.09715 -0.04177 0.06820 0.05495 20 1PZ -0.10111 0.19025 0.09211 -0.19649 -0.14636 21 6 C 1S -0.05922 -0.04199 -0.08126 0.01771 0.04909 22 1PX 0.46984 0.01587 0.48033 0.03321 -0.34793 23 1PY -0.15985 -0.03153 -0.14298 0.00564 0.09681 24 1PZ 0.26262 -0.05347 0.28373 0.02335 -0.17982 25 7 H 1S -0.05400 -0.00442 -0.03361 0.01077 -0.00106 26 8 H 1S 0.05332 -0.00889 -0.03346 -0.01118 0.00097 27 9 H 1S -0.04087 0.01038 0.00713 -0.00188 -0.02129 28 10 H 1S -0.05176 0.01225 0.04886 -0.04276 0.00090 29 11 H 1S 0.05251 0.00794 0.04824 0.04327 -0.00075 30 12 H 1S 0.04166 0.00706 0.00702 0.00183 0.02131 31 13 H 1S -0.07465 0.02663 0.04298 -0.03106 -0.00189 32 14 H 1S 0.07650 0.02032 0.04250 0.03144 0.00194 33 15 H 1S -0.01075 -0.09663 0.01157 0.07276 -0.01732 34 16 H 1S 0.00248 -0.09731 0.01243 -0.07273 0.01728 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.14362 0.07183 -0.00632 0.02411 -0.24107 2 1PX 0.05460 -0.29631 0.00677 -0.00111 0.07122 3 1PY 0.56942 -0.06388 -0.03686 -0.01761 0.15125 4 1PZ -0.04711 0.29514 0.00629 0.00466 -0.06938 5 2 C 1S -0.14340 0.07246 0.00614 0.02426 -0.24292 6 1PX -0.05965 -0.29709 -0.00651 -0.00130 0.07347 7 1PY 0.56911 0.06066 -0.03709 0.01698 -0.15016 8 1PZ 0.04760 0.29513 -0.00636 0.00457 -0.07011 9 3 C 1S -0.03964 -0.14407 0.02941 -0.01855 0.14602 10 1PX -0.13106 -0.22069 0.00107 -0.00938 0.11134 11 1PY 0.22552 0.08817 0.00185 0.04013 -0.40378 12 1PZ 0.02721 0.31206 0.00573 -0.01836 0.07935 13 4 C 1S -0.01085 0.00311 -0.20476 -0.02666 0.01623 14 1PX -0.00032 0.01144 -0.07178 0.17171 0.00037 15 1PY 0.02356 0.00191 0.62753 -0.01566 0.01652 16 1PZ -0.00048 -0.00453 -0.02266 -0.39979 -0.04790 17 5 C 1S 0.01089 0.00310 0.20552 -0.02330 0.01628 18 1PX 0.00016 0.01140 0.06443 0.17250 0.00072 19 1PY 0.02355 -0.00183 0.62742 0.02701 -0.01596 20 1PZ 0.00051 -0.00456 0.02924 -0.39881 -0.04780 21 6 C 1S 0.03943 -0.14389 -0.02901 -0.01899 0.14507 22 1PX 0.12896 -0.21990 -0.00101 -0.00907 0.10734 23 1PY 0.22616 -0.09023 0.00202 -0.04009 0.40407 24 1PZ -0.02671 0.31171 -0.00542 -0.01836 0.08049 25 7 H 1S 0.11088 0.31071 -0.01443 -0.02093 0.16593 26 8 H 1S -0.11054 0.31073 0.01460 -0.02074 0.16618 27 9 H 1S -0.24696 0.04583 -0.02663 -0.02855 0.29787 28 10 H 1S -0.00910 0.00536 -0.16894 0.41137 0.02798 29 11 H 1S 0.00903 0.00538 0.16205 0.41350 0.02819 30 12 H 1S 0.24681 0.04531 0.02653 -0.02805 0.29822 31 13 H 1S -0.00329 -0.00748 -0.16392 -0.36713 -0.06368 32 14 H 1S 0.00327 -0.00751 0.16937 -0.36416 -0.06340 33 15 H 1S -0.07531 -0.20579 0.01935 0.03885 -0.28634 34 16 H 1S 0.07511 -0.20609 -0.01986 0.03869 -0.28599 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S 0.35280 -0.34033 -0.00696 -0.07386 -0.15215 2 1PX -0.24879 -0.13156 0.05802 -0.04266 0.07956 3 1PY -0.03244 -0.05568 0.03294 0.00434 -0.28341 4 1PZ 0.17420 0.15583 -0.08024 0.07046 -0.10130 5 2 C 1S -0.35202 0.33978 -0.00535 0.07404 0.15037 6 1PX 0.24843 0.13190 0.05861 0.04248 -0.07774 7 1PY -0.02999 -0.05494 -0.03327 0.00487 -0.28539 8 1PZ -0.17349 -0.15556 -0.08077 -0.07034 0.10202 9 3 C 1S 0.21319 -0.16713 0.39968 0.00791 0.18652 10 1PX 0.23198 0.01922 -0.04651 0.01076 -0.05186 11 1PY -0.03697 0.11566 0.14317 0.01556 0.36957 12 1PZ -0.34130 -0.15166 0.14473 0.01105 -0.00844 13 4 C 1S 0.00713 -0.08928 0.09957 0.47119 0.02629 14 1PX -0.01922 0.03846 -0.02282 -0.13184 0.00519 15 1PY -0.00772 0.02388 0.06756 -0.03131 -0.04041 16 1PZ -0.00263 -0.01446 -0.01965 0.06212 -0.02910 17 5 C 1S -0.00719 0.08899 0.09894 -0.47041 -0.02680 18 1PX 0.01922 -0.03855 -0.02212 0.13182 -0.00486 19 1PY -0.00752 0.02379 -0.06835 -0.03089 -0.04007 20 1PZ 0.00285 0.01465 -0.01955 -0.06246 0.02921 21 6 C 1S -0.21370 0.16631 0.39952 -0.00888 -0.18681 22 1PX -0.23217 -0.01980 -0.04546 -0.01070 0.04995 23 1PY -0.04071 0.11613 -0.14243 0.01565 0.36992 24 1PZ 0.34125 0.15102 0.14472 -0.01129 0.00714 25 7 H 1S -0.04844 0.40007 -0.05123 0.11430 -0.10919 26 8 H 1S 0.04845 -0.39937 -0.05254 -0.11436 0.11154 27 9 H 1S -0.14914 -0.00102 -0.38503 0.00003 -0.43423 28 10 H 1S -0.00323 0.07184 -0.07830 -0.40794 0.02364 29 11 H 1S 0.00310 -0.07169 -0.07815 0.40734 -0.02323 30 12 H 1S 0.14774 0.00213 -0.38406 0.00080 0.43437 31 13 H 1S -0.00429 0.03623 -0.10370 -0.25359 -0.01843 32 14 H 1S 0.00455 -0.03583 -0.10352 0.25259 0.01899 33 15 H 1S -0.20081 -0.31385 -0.32123 -0.00269 0.02538 34 16 H 1S 0.20170 0.31467 -0.32086 0.00349 -0.02405 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S -0.29777 -0.01227 0.01779 -0.06268 2 1PX -0.06913 0.01127 0.03811 -0.19829 3 1PY 0.24395 -0.02394 -0.01423 0.05124 4 1PZ 0.12838 -0.01462 -0.02803 0.26132 5 2 C 1S -0.29861 0.01303 0.01748 0.06282 6 1PX -0.06708 -0.00928 0.03899 0.19775 7 1PY -0.24292 -0.02338 0.01580 0.05297 8 1PZ 0.12804 0.01327 -0.02933 -0.26116 9 3 C 1S 0.09196 0.00124 0.10206 0.31132 10 1PX 0.12613 -0.00580 -0.04611 -0.02311 11 1PY 0.14276 0.02405 -0.01216 -0.08973 12 1PZ -0.22836 -0.00908 0.05738 0.17345 13 4 C 1S -0.04505 -0.11574 -0.35613 -0.06453 14 1PX 0.00386 -0.16260 0.05685 -0.01033 15 1PY -0.03316 -0.00175 -0.27256 -0.01603 16 1PZ 0.00756 0.45198 0.03714 -0.00122 17 5 C 1S -0.04528 0.09919 -0.36205 0.06509 18 1PX 0.00369 0.16526 0.04749 0.01037 19 1PY 0.03338 0.01221 0.27311 -0.01639 20 1PZ 0.00737 -0.45017 0.05781 0.00113 21 6 C 1S 0.09290 0.00352 0.10140 -0.31199 22 1PX 0.12715 0.00349 -0.04637 0.02399 23 1PY -0.14375 0.02463 0.01048 -0.08960 24 1PZ -0.22893 0.01167 0.05658 -0.17369 25 7 H 1S 0.39653 -0.01204 -0.05074 0.28375 26 8 H 1S 0.39626 0.00970 -0.05208 -0.28376 27 9 H 1S -0.19802 -0.02579 -0.06115 -0.10399 28 10 H 1S 0.04071 -0.26322 0.33694 0.05576 29 11 H 1S 0.04111 0.27891 0.32559 -0.05629 30 12 H 1S -0.20039 0.02292 -0.06212 0.10435 31 13 H 1S 0.04565 0.43458 0.36398 0.05639 32 14 H 1S 0.04578 -0.41777 0.38431 -0.05698 33 15 H 1S 0.17217 -0.01889 -0.12771 0.38472 34 16 H 1S 0.17173 0.01292 -0.12917 -0.38404 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05289 1.00973 3 1PY -0.02877 -0.02685 0.99284 4 1PZ -0.03463 -0.00538 0.02303 1.05062 5 2 C 1S 0.28488 0.01465 0.48762 0.03094 1.10059 6 1PX 0.01851 0.36961 0.01764 0.24240 0.05268 7 1PY -0.48748 -0.00956 -0.64805 -0.01563 0.02920 8 1PZ 0.03084 0.24234 0.01744 0.31147 -0.03459 9 3 C 1S -0.00277 -0.00706 -0.00751 -0.01580 0.29851 10 1PX -0.00246 0.00225 -0.02571 -0.02077 0.33510 11 1PY 0.01311 0.01870 0.01550 0.00106 -0.25473 12 1PZ -0.00890 -0.01475 0.00063 -0.01487 -0.27031 13 4 C 1S -0.00624 0.03934 -0.00564 0.02948 -0.00181 14 1PX -0.01329 0.21589 -0.02230 0.17226 -0.00222 15 1PY -0.00017 0.03007 -0.00574 0.02521 -0.00068 16 1PZ -0.00547 0.08617 -0.01073 0.06729 0.00572 17 5 C 1S -0.00181 0.02102 -0.00420 0.02366 -0.00624 18 1PX -0.00220 -0.00758 -0.00055 -0.01311 -0.01330 19 1PY 0.00067 -0.02392 0.00589 -0.02100 0.00007 20 1PZ 0.00571 0.00275 -0.00783 0.00324 -0.00548 21 6 C 1S 0.29858 -0.36308 -0.24034 0.25183 -0.00277 22 1PX 0.33300 0.19909 -0.30560 0.62722 -0.00236 23 1PY 0.25744 -0.34320 -0.06907 0.13008 -0.01312 24 1PZ -0.27034 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0.00326 0.04806 -0.17350 17 5 C 1S 0.03925 0.00594 0.02945 -0.00427 -0.00869 18 1PX 0.21638 0.02411 0.17287 -0.03249 0.00851 19 1PY -0.02849 -0.00581 -0.02400 0.00080 0.02248 20 1PZ 0.08630 0.01144 0.06749 -0.01400 0.00301 21 6 C 1S -0.00712 0.00746 -0.01581 -0.03375 0.04118 22 1PX 0.00219 0.02560 -0.02078 0.04154 -0.22923 23 1PY -0.01882 0.01555 -0.00122 -0.02932 0.07125 24 1PZ -0.01478 -0.00075 -0.01491 0.01853 -0.12778 25 7 H 1S -0.00773 0.01993 -0.01000 0.03981 0.05923 26 8 H 1S 0.42409 0.38181 -0.56399 -0.01270 -0.01423 27 9 H 1S 0.01607 -0.00245 -0.00265 0.55286 -0.07585 28 10 H 1S 0.03161 0.00809 0.03358 -0.00044 -0.02494 29 11 H 1S -0.00862 -0.00215 -0.00717 0.00896 -0.03430 30 12 H 1S 0.00337 -0.06704 0.00973 0.01342 -0.01316 31 13 H 1S 0.02827 0.00441 0.02084 0.00667 -0.01390 32 14 H 1S -0.00247 0.00097 -0.00103 0.00881 -0.03329 33 15 H 1S -0.03886 0.01694 -0.03439 0.00452 -0.00077 34 16 H 1S 0.02995 -0.00595 0.00069 0.55214 -0.24566 11 12 13 14 15 11 1PY 1.08815 12 1PZ -0.04802 1.07113 13 4 C 1S -0.04872 -0.06681 1.11900 14 1PX -0.15052 -0.22189 -0.01134 1.02288 15 1PY -0.01817 -0.05074 0.05834 -0.00968 1.02269 16 1PZ -0.05859 -0.09426 -0.00607 -0.03899 -0.00833 17 5 C 1S 0.00406 -0.01254 0.30556 0.07557 -0.49410 18 1PX 0.00735 -0.01828 0.07228 0.66184 0.05642 19 1PY 0.01030 0.01449 0.49456 -0.04708 -0.64640 20 1PZ 0.00282 -0.00982 0.03041 0.22468 0.02071 21 6 C 1S 0.02959 0.01846 -0.00427 -0.03243 -0.00104 22 1PX -0.07322 -0.12817 -0.00869 0.00884 -0.02249 23 1PY 0.02696 0.04411 -0.00411 -0.00741 0.01006 24 1PZ -0.04507 -0.11516 -0.01256 -0.01809 -0.01461 25 7 H 1S -0.02644 -0.01999 0.00346 0.00328 0.00008 26 8 H 1S 0.00696 0.02011 0.00421 0.02528 0.00151 27 9 H 1S 0.80648 -0.10544 -0.00499 -0.00254 0.00106 28 10 H 1S -0.00049 -0.01255 0.55470 -0.38525 0.39703 29 11 H 1S -0.01429 -0.02079 -0.00972 -0.01901 0.01496 30 12 H 1S -0.01000 -0.00217 0.00902 -0.00535 -0.01365 31 13 H 1S -0.00278 -0.01080 0.55445 0.14269 0.39719 32 14 H 1S -0.01352 -0.01839 -0.00745 -0.01683 0.01199 33 15 H 1S -0.01640 0.00243 -0.00850 -0.05375 -0.00753 34 16 H 1S -0.30760 0.70764 0.00532 0.02227 -0.00128 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.03007 1.11903 18 1PX 0.22475 -0.01094 1.02282 19 1PY -0.01945 -0.05842 0.00964 1.02282 20 1PZ 0.19348 -0.00610 -0.03902 0.00799 1.11574 21 6 C 1S -0.01397 0.01361 0.13435 -0.01886 0.04792 22 1PX 0.00307 -0.10889 -0.40045 0.08426 -0.17389 23 1PY -0.00281 0.04775 0.14756 -0.01647 0.05728 24 1PZ -0.00978 -0.06658 -0.22212 0.04905 -0.09429 25 7 H 1S 0.00160 0.00420 0.02531 -0.00133 0.00860 26 8 H 1S 0.00859 0.00346 0.00330 -0.00005 0.00160 27 9 H 1S -0.00024 0.00905 -0.00553 0.01367 -0.00216 28 10 H 1S 0.59533 -0.00970 -0.01898 -0.01506 -0.01897 29 11 H 1S -0.01893 0.55477 -0.38209 -0.40015 0.59523 30 12 H 1S -0.00213 -0.00497 -0.00255 -0.00107 -0.00025 31 13 H 1S -0.69507 -0.00744 -0.01683 -0.01208 0.00263 32 14 H 1S 0.00268 0.55448 0.14602 -0.39591 -0.69509 33 15 H 1S -0.01921 0.00532 0.02228 0.00142 0.01239 34 16 H 1S 0.01237 -0.00850 -0.05394 0.00715 -0.01927 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX -0.03107 0.98532 23 1PY -0.03062 -0.00335 1.08812 24 1PZ 0.03544 -0.02454 0.04783 1.07119 25 7 H 1S -0.01270 -0.01417 -0.00707 0.02011 0.86250 26 8 H 1S 0.03983 0.05898 0.02691 -0.02001 -0.01509 27 9 H 1S 0.01343 -0.01327 0.00991 -0.00218 -0.01274 28 10 H 1S 0.00895 -0.03446 0.01405 -0.02080 0.00248 29 11 H 1S -0.00043 -0.02491 0.00030 -0.01254 0.00015 30 12 H 1S 0.55290 -0.06982 -0.80695 -0.10573 -0.01991 31 13 H 1S 0.00881 -0.03348 0.01329 -0.01844 0.00308 32 14 H 1S 0.00668 -0.01392 0.00267 -0.01081 0.00670 33 15 H 1S 0.55218 -0.24829 0.30559 0.70758 0.07760 34 16 H 1S 0.00453 -0.00093 0.01641 0.00242 0.00759 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S -0.01991 0.86535 28 10 H 1S 0.00015 0.00681 0.86255 29 11 H 1S 0.00246 -0.00197 -0.02605 0.86255 30 12 H 1S -0.01274 0.00219 -0.00197 0.00682 0.86532 31 13 H 1S 0.00670 0.00618 -0.01061 0.07691 -0.00233 32 14 H 1S 0.00308 -0.00233 0.07692 -0.01060 0.00620 33 15 H 1S 0.00759 0.00060 0.00585 0.00614 -0.00634 34 16 H 1S 0.07757 -0.00635 0.00610 0.00585 0.00059 31 32 33 34 31 13 H 1S 0.85613 32 14 H 1S -0.02616 0.85613 33 15 H 1S 0.00253 0.00103 0.85078 34 16 H 1S 0.00105 0.00253 0.04885 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00973 3 1PY 0.00000 0.00000 0.99284 4 1PZ 0.00000 0.00000 0.00000 1.05062 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10059 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 7 8 9 10 6 1PX 1.00938 7 1PY 0.00000 0.99331 8 1PZ 0.00000 0.00000 1.05075 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98509 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 11 12 13 14 15 11 1PY 1.08815 12 1PZ 0.00000 1.07113 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02288 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02269 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.00000 1.11903 18 1PX 0.00000 0.00000 1.02282 19 1PY 0.00000 0.00000 0.00000 1.02282 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX 0.00000 0.98532 23 1PY 0.00000 0.00000 1.08812 24 1PZ 0.00000 0.00000 0.00000 1.07119 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86532 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 31 32 33 34 31 13 H 1S 0.85613 32 14 H 1S 0.00000 0.85613 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00973 3 1PY 0.99284 4 1PZ 1.05062 5 2 C 1S 1.10059 6 1PX 1.00938 7 1PY 0.99331 8 1PZ 1.05075 9 3 C 1S 1.12398 10 1PX 0.98509 11 1PY 1.08815 12 1PZ 1.07113 13 4 C 1S 1.11900 14 1PX 1.02288 15 1PY 1.02269 16 1PZ 1.11570 17 5 C 1S 1.11903 18 1PX 1.02282 19 1PY 1.02282 20 1PZ 1.11574 21 6 C 1S 1.12398 22 1PX 0.98532 23 1PY 1.08812 24 1PZ 1.07119 25 7 H 1S 0.86250 26 8 H 1S 0.86249 27 9 H 1S 0.86535 28 10 H 1S 0.86255 29 11 H 1S 0.86255 30 12 H 1S 0.86532 31 13 H 1S 0.85613 32 14 H 1S 0.85613 33 15 H 1S 0.85078 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268606 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 H 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 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865320 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856132 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.153760 2 C -0.154019 3 C -0.268346 4 C -0.280276 5 C -0.280411 6 C -0.268606 7 H 0.137498 8 H 0.137512 9 H 0.134655 10 H 0.137455 11 H 0.137454 12 H 0.134680 13 H 0.143868 14 H 0.143869 15 H 0.149220 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016262 2 C -0.016507 3 C 0.015516 4 C 0.001047 5 C 0.000912 6 C 0.015294 APT charges: 1 1 C -0.193955 2 C -0.194754 3 C -0.219516 4 C -0.303767 5 C -0.303807 6 C -0.220087 7 H 0.154233 8 H 0.154335 9 H 0.154975 10 H 0.150704 11 H 0.150705 12 H 0.154928 13 H 0.135740 14 H 0.135726 15 H 0.122263 16 H 0.122201 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039722 2 C -0.040420 3 C 0.057660 4 C -0.017322 5 C -0.017376 6 C 0.057104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0010 Z= 0.1479 Tot= 0.5517 N-N= 1.440471543828D+02 E-N=-2.461442302059D+02 KE=-2.102702621305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075210 2 O -0.952661 -0.971421 3 O -0.926217 -0.941261 4 O -0.805959 -0.818320 5 O -0.751856 -0.777571 6 O -0.656491 -0.680201 7 O -0.619267 -0.613093 8 O -0.588273 -0.586498 9 O -0.530482 -0.499583 10 O -0.512339 -0.489801 11 O -0.501753 -0.505151 12 O -0.462271 -0.453807 13 O -0.461066 -0.480607 14 O -0.440229 -0.447711 15 O -0.429255 -0.457701 16 O -0.327555 -0.360846 17 O -0.325330 -0.354732 18 V 0.017316 -0.260069 19 V 0.030664 -0.254560 20 V 0.098253 -0.218326 21 V 0.184936 -0.168044 22 V 0.193656 -0.188134 23 V 0.209690 -0.151715 24 V 0.210099 -0.237053 25 V 0.216289 -0.211602 26 V 0.218220 -0.178903 27 V 0.224911 -0.243686 28 V 0.229005 -0.244546 29 V 0.234945 -0.245870 30 V 0.238247 -0.189032 31 V 0.239724 -0.207089 32 V 0.244456 -0.201754 33 V 0.244612 -0.228594 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102702621305D+01 Exact polarizability: 62.758 -0.017 67.155 -6.719 -0.031 33.556 Approx polarizability: 52.476 -0.021 60.149 -7.648 -0.033 24.970 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 --- -948.3663 -3.3783 -1.9179 -0.0986 -0.0057 1.4401 Low frequencies --- 6.3017 145.1489 200.6423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5155024 4.8985974 3.6319832 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 -- -948.3663 145.1487 200.6423 Red. masses -- 6.8318 2.0453 4.7254 Frc consts -- 3.6202 0.0254 0.1121 IR Inten -- 15.7427 0.5775 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 2 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 3 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 6 0.31 0.14 0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 5 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 6 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 -0.24 0.14 -0.11 7 1 0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 8 1 0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 9 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 0.25 0.14 0.10 10 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 11 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 12 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 -0.26 0.14 -0.11 13 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 0.17 -0.30 -0.09 14 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 15 1 0.25 -0.07 0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 16 1 0.25 0.07 0.17 0.10 0.12 -0.02 0.03 0.11 0.01 4 5 6 A A A Frequencies -- 272.3344 355.0745 406.9090 Red. masses -- 2.6566 2.7482 2.0296 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4121 0.6349 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 3 6 -0.03 0.07 -0.16 0.01 0.22 -0.01 0.05 0.01 0.06 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 7 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 8 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 11 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 12 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 13 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 14 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 7 8 9 A A A Frequencies -- 467.5748 592.4299 662.0224 Red. masses -- 3.6320 2.3565 1.0869 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5622 3.2299 5.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.07 -0.13 0.13 0.13 0.00 0.00 0.02 2 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 3 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 4 6 0.27 -0.06 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 6 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 7 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 11 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 12 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 15 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 16 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9555 796.8262 863.1765 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7978 0.0035 9.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 2 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 5 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 6 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 7 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 1 0.28 0.03 0.25 0.05 -0.01 0.06 -0.03 0.00 -0.03 9 1 0.31 0.10 0.31 0.41 0.11 0.33 0.00 0.00 0.00 10 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 11 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 12 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 14 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 15 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0454 924.2251 927.1124 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8562 26.7961 0.8789 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 3 6 -0.03 0.01 -0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.20 -0.06 -0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.21 0.03 0.10 -0.07 0.02 -0.04 0.45 0.03 0.25 11 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.44 0.02 -0.25 12 1 -0.32 0.02 0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 13 1 0.23 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 14 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6959 973.5465 1035.6244 Red. masses -- 1.3241 1.4214 1.1319 Frc consts -- 0.7110 0.7938 0.7152 IR Inten -- 5.4539 2.0732 0.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 2 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 3 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 6 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 8 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 11 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 12 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 13 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 14 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.01 0.12 16 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8357 1092.2194 1092.7920 Red. masses -- 1.4824 1.2324 1.3092 Frc consts -- 0.9590 0.8662 0.9212 IR Inten -- 10.1567 92.5618 21.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 2 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 3 6 -0.01 0.10 -0.04 0.03 0.00 0.03 0.08 0.04 0.05 4 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 5 6 0.03 0.00 0.01 0.08 -0.01 0.03 -0.06 0.01 -0.01 6 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 7 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.09 0.03 8 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 -0.04 -0.03 9 1 -0.39 0.05 0.28 -0.10 -0.02 -0.10 -0.40 -0.05 -0.15 10 1 0.13 0.02 0.08 -0.17 -0.03 -0.09 -0.37 -0.12 -0.19 11 1 -0.13 0.01 -0.08 -0.39 0.10 -0.20 0.11 -0.05 0.05 12 1 0.39 0.05 -0.28 -0.36 0.05 -0.18 0.18 -0.01 0.02 13 1 0.20 0.04 0.05 -0.20 -0.07 -0.07 -0.47 -0.05 -0.11 14 1 -0.20 0.04 -0.06 -0.47 0.08 -0.13 0.15 0.03 0.02 15 1 -0.15 -0.31 0.10 -0.43 0.10 -0.16 0.15 -0.10 0.09 16 1 0.15 -0.31 -0.10 -0.17 0.01 -0.04 -0.43 -0.15 -0.18 22 23 24 A A A Frequencies -- 1132.4386 1176.4106 1247.8351 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3248 3.2333 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 3 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 4 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 7 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 11 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 12 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 14 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0601 1306.1331 1324.1684 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1883 0.3209 23.8629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 6 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 11 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 12 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 15 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2272 1388.6632 1443.8986 Red. masses -- 1.1035 2.1692 3.9002 Frc consts -- 1.1470 2.4646 4.7908 IR Inten -- 9.6840 15.5490 1.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 2 6 -0.02 0.03 0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 3 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 6 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 7 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 10 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 11 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 12 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 13 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 14 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 15 1 -0.14 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 16 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.7756 1609.6884 2704.6856 Red. masses -- 8.9480 7.0490 1.0872 Frc consts -- 13.5939 10.7613 4.6859 IR Inten -- 1.6005 0.1680 0.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.34 0.12 0.25 0.22 -0.24 0.00 0.00 0.00 2 6 -0.15 0.35 0.13 -0.24 0.20 0.23 0.00 0.00 0.00 3 6 0.13 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.01 0.39 0.01 0.01 0.00 0.01 0.02 0.00 -0.05 5 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 6 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 7 1 0.01 -0.04 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 1 0.01 0.01 0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 10 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 11 1 -0.11 0.00 0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 12 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 13 1 0.08 0.00 -0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 14 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 15 1 0.11 -0.13 -0.01 -0.10 0.16 0.09 -0.05 0.04 0.13 16 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6938 2711.7450 2735.8118 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7169 4.8809 IR Inten -- 26.4556 10.0042 86.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 8 1 -0.09 -0.08 0.11 -0.11 -0.10 0.13 -0.02 -0.02 0.02 9 1 -0.06 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 10 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.28 -0.34 11 1 -0.03 -0.04 0.05 -0.06 -0.07 0.08 0.24 0.29 -0.35 12 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 13 1 0.00 -0.01 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 14 1 0.00 0.02 0.02 -0.02 0.07 0.10 0.07 -0.27 -0.39 15 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 16 1 0.18 0.17 -0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0838 2758.4224 2762.5903 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7201 4.7289 IR Inten -- 65.8353 90.6317 28.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 0.00 -0.01 8 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 9 1 -0.02 0.16 -0.01 0.04 -0.29 0.03 -0.06 0.50 -0.05 10 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 11 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 12 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 13 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.22 15 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.31 16 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7481 2771.6704 2774.1246 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.1556 24.7637 141.0547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.02 -0.01 7 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 8 1 0.33 0.29 -0.42 0.03 0.03 -0.04 0.04 0.03 -0.05 9 1 0.01 -0.09 0.01 -0.06 0.52 -0.05 0.03 -0.25 0.03 10 1 -0.07 0.07 0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 11 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.23 0.31 12 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 13 1 0.03 0.10 -0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 14 1 0.03 -0.10 -0.17 0.03 -0.11 -0.19 0.07 -0.23 -0.38 15 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.08 0.19 16 1 0.07 0.07 -0.19 -0.09 -0.12 0.30 0.06 0.07 -0.18 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23769 466.81554 734.95662 X 0.99964 -0.00157 -0.02687 Y 0.00157 1.00000 -0.00011 Z 0.02687 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39926 3.86607 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339297.2 (Joules/Mol) 81.09398 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.84 288.68 391.83 510.87 585.45 (Kelvin) 672.74 852.37 952.50 1025.78 1146.45 1241.92 1292.09 1329.75 1333.91 1373.59 1400.71 1490.03 1507.60 1571.46 1572.28 1629.32 1692.59 1795.35 1867.62 1879.23 1905.18 1911.02 1997.97 2077.45 2310.35 2315.98 3891.43 3897.20 3901.59 3936.22 3959.63 3968.75 3974.75 3976.41 3987.81 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128853D-45 -45.889904 -105.665409 Total V=0 0.356719D+14 13.552326 31.205385 Vib (Bot) 0.328270D-58 -58.483769 -134.663855 Vib (Bot) 1 0.139890D+01 0.145787 0.335687 Vib (Bot) 2 0.993541D+00 -0.002814 -0.006480 Vib (Bot) 3 0.708801D+00 -0.149476 -0.344181 Vib (Bot) 4 0.517888D+00 -0.285764 -0.657995 Vib (Bot) 5 0.435799D+00 -0.360714 -0.830575 Vib (Bot) 6 0.361479D+00 -0.441917 -1.017552 Vib (Bot) 7 0.254007D+00 -0.595155 -1.370395 Vib (V=0) 0.908785D+01 0.958461 2.206939 Vib (V=0) 1 0.198557D+01 0.297886 0.685907 Vib (V=0) 2 0.161226D+01 0.207435 0.477637 Vib (V=0) 3 0.136741D+01 0.135898 0.312918 Vib (V=0) 4 0.121987D+01 0.086312 0.198742 Vib (V=0) 5 0.116327D+01 0.065679 0.151231 Vib (V=0) 6 0.111698D+01 0.048046 0.110631 Vib (V=0) 7 0.106082D+01 0.025642 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128068 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018545 0.000022305 0.000006269 2 6 -0.000039286 0.000005414 0.000040007 3 6 0.000076263 -0.000019883 -0.000017372 4 6 -0.000038359 -0.000069658 -0.000016105 5 6 0.000018151 0.000061896 0.000001872 6 6 0.000006665 0.000008498 -0.000009412 7 1 -0.000000054 -0.000000635 0.000002179 8 1 -0.000000125 0.000001284 0.000001689 9 1 0.000007546 -0.000001007 -0.000001618 10 1 -0.000021905 -0.000001380 -0.000019822 11 1 -0.000012498 0.000000587 -0.000004991 12 1 0.000011860 -0.000007385 0.000002038 13 1 -0.000008988 -0.000002814 0.000003248 14 1 -0.000013728 0.000000918 -0.000005719 15 1 0.000008164 -0.000003645 0.000006391 16 1 0.000024840 0.000005506 0.000011345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076263 RMS 0.000022390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071478 RMS 0.000014175 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 --- -0.10188 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04756 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07166 0.08994 0.10732 Eigenvalues --- 0.11015 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40482 0.56157 Eigenvalues --- 0.56698 0.64378 Eigenvectors required to have negative eigenvalues: R6 R12 R9 R1 D33 1 0.59281 0.59240 -0.16018 0.15735 -0.15626 D31 D13 D7 R4 R2 1 0.15624 -0.13986 0.13971 -0.13644 -0.13626 Angle between quadratic step and forces= 67.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031697 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00003 0.00000 -0.00011 -0.00011 2.66661 R2 2.60728 -0.00002 0.00000 0.00010 0.00010 2.60738 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.60751 -0.00007 0.00000 -0.00013 -0.00013 2.60738 R5 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R6 3.99475 0.00007 0.00000 0.00151 0.00151 3.99626 R7 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R8 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R9 2.61118 -0.00006 0.00000 -0.00004 -0.00004 2.61114 R10 2.04625 0.00000 0.00000 -0.00006 -0.00006 2.04619 R11 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R12 3.99777 0.00002 0.00000 -0.00151 -0.00151 3.99626 R13 2.04612 0.00000 0.00000 0.00006 0.00006 2.04619 R14 2.04713 0.00000 0.00000 0.00006 0.00006 2.04720 R15 2.04447 0.00001 0.00000 0.00006 0.00006 2.04454 R16 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 A1 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A2 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A3 2.09692 -0.00001 0.00000 -0.00006 -0.00006 2.09686 A4 2.10679 0.00001 0.00000 0.00006 0.00006 2.10684 A5 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A6 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A7 1.74444 -0.00001 0.00000 -0.00043 -0.00043 1.74401 A8 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A9 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A10 1.78124 0.00001 0.00000 0.00010 0.00010 1.78134 A11 1.52526 0.00002 0.00000 0.00011 0.00011 1.52537 A12 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A13 1.91804 -0.00001 0.00000 -0.00014 -0.00014 1.91790 A14 1.56385 0.00002 0.00000 0.00015 0.00015 1.56401 A15 1.57233 0.00000 0.00000 -0.00024 -0.00024 1.57209 A16 2.10999 0.00000 0.00000 0.00014 0.00014 2.11013 A17 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A18 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99325 A19 1.91773 0.00001 0.00000 0.00016 0.00016 1.91790 A20 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A21 2.10587 -0.00001 0.00000 -0.00013 -0.00013 2.10574 A22 1.56353 0.00000 0.00000 0.00047 0.00047 1.56401 A23 1.57166 0.00000 0.00000 0.00043 0.00043 1.57209 A24 1.99341 0.00000 0.00000 -0.00016 -0.00016 1.99325 A25 1.74383 -0.00001 0.00000 0.00018 0.00018 1.74401 A26 2.11131 0.00000 0.00000 -0.00018 -0.00018 2.11113 A27 2.12530 0.00000 0.00000 -0.00010 -0.00010 2.12521 A28 1.78125 0.00001 0.00000 0.00009 0.00009 1.78134 A29 1.52474 0.00002 0.00000 0.00063 0.00063 1.52537 A30 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97862 D1 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D2 -2.96279 0.00000 0.00000 0.00018 0.00018 -2.96261 D3 2.96242 0.00001 0.00000 0.00019 0.00019 2.96261 D4 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D5 1.04041 0.00001 0.00000 0.00028 0.00028 1.04069 D6 2.97114 0.00001 0.00000 0.00045 0.00045 2.97159 D7 -0.58369 0.00000 0.00000 -0.00056 -0.00056 -0.58425 D8 -1.91903 0.00001 0.00000 0.00031 0.00031 -1.91872 D9 0.01171 0.00001 0.00000 0.00048 0.00048 0.01219 D10 2.74007 0.00000 0.00000 -0.00053 -0.00053 2.73953 D11 -1.04085 -0.00001 0.00000 0.00016 0.00016 -1.04069 D12 -2.97192 0.00000 0.00000 0.00032 0.00032 -2.97159 D13 0.58422 0.00001 0.00000 0.00003 0.00003 0.58425 D14 1.91851 0.00000 0.00000 0.00021 0.00021 1.91871 D15 -0.01256 0.00000 0.00000 0.00037 0.00037 -0.01219 D16 -2.73961 0.00002 0.00000 0.00008 0.00008 -2.73953 D17 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D18 3.05427 0.00000 0.00000 0.00018 0.00018 3.05445 D19 -1.23557 0.00000 0.00000 0.00007 0.00007 -1.23549 D20 3.08795 0.00000 0.00000 -0.00010 -0.00010 3.08785 D21 -1.04979 0.00000 0.00000 0.00008 0.00008 -1.04971 D22 0.94357 0.00000 0.00000 -0.00003 -0.00003 0.94354 D23 -1.21703 0.00000 0.00000 -0.00005 -0.00005 -1.21709 D24 0.92841 0.00001 0.00000 0.00013 0.00013 0.92854 D25 2.92176 0.00000 0.00000 0.00002 0.00002 2.92179 D26 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D27 1.77977 0.00001 0.00000 0.00066 0.00066 1.78043 D28 -1.78790 0.00000 0.00000 -0.00057 -0.00057 -1.78847 D29 -1.78028 -0.00001 0.00000 -0.00015 -0.00015 -1.78043 D30 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D31 2.71502 -0.00002 0.00000 -0.00073 -0.00073 2.71429 D32 1.78883 0.00000 0.00000 -0.00036 -0.00036 1.78847 D33 -2.71457 0.00001 0.00000 0.00028 0.00028 -2.71429 D34 0.00095 0.00000 0.00000 -0.00095 -0.00094 0.00000 D35 -0.90877 0.00000 0.00000 -0.00005 -0.00005 -0.90882 D36 -3.08789 0.00001 0.00000 0.00004 0.00004 -3.08785 D37 1.21711 0.00000 0.00000 -0.00003 -0.00003 1.21709 D38 -3.05430 0.00000 0.00000 -0.00014 -0.00014 -3.05444 D39 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D40 -0.92842 0.00000 0.00000 -0.00012 -0.00012 -0.92854 D41 1.23547 0.00000 0.00000 0.00002 0.00002 1.23549 D42 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D43 -2.92183 0.00000 0.00000 0.00005 0.00005 -2.92179 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-8.131040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1139 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1155 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3395 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.71 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3426 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.949 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9573 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.7622 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0575 -DE/DX = 0.0 ! ! A11 A(4,3,16) 87.3909 -DE/DX = 0.0 ! ! A12 A(9,3,16) 113.3652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8957 -DE/DX = 0.0 ! ! A14 A(3,4,10) 89.6022 -DE/DX = 0.0 ! ! A15 A(3,4,13) 90.0877 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.8937 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.6467 -DE/DX = 0.0 ! ! A18 A(10,4,13) 114.2107 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.878 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.9094 -DE/DX = 0.0 ! ! A21 A(4,5,14) 120.6577 -DE/DX = 0.0 ! ! A22 A(6,5,11) 89.5839 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.0495 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.2139 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.9139 -DE/DX = 0.0 ! ! A26 A(1,6,12) 120.969 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.7709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 102.0583 -DE/DX = 0.0 ! ! A29 A(5,6,15) 87.3613 -DE/DX = 0.0 ! ! A30 A(12,6,15) 113.3702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7344 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0082 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.6108 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 170.2339 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -33.4429 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9521 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.671 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 156.9942 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.636 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -170.2782 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 33.4733 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9225 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7197 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -156.9681 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 52.0717 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 174.9966 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -70.7927 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 176.9268 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -60.1484 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 54.0623 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.7309 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 53.194 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 167.4047 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 101.9732 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.439 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -102.0025 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0285 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 155.5593 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 102.4923 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -155.5336 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.0542 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -52.0686 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -176.9233 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.7355 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -174.9987 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 60.1466 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -53.1946 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 70.7871 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -54.0675 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -167.4087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RPM6|ZDO|C6H10|HZ4315|20-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.80495355,-1.25386995,0.|C,-0.81058555,0.1572 8205,0.000085|C,-1.69425755,0.85838405,0.794769|C,-3.52701455,0.132724 05,0.031143|C,-3.52214955,-1.24904495,0.030803|C,-1.68272355,-1.962080 95,0.79471|H,-0.21665355,-1.76874295,-0.759074|H,-0.22633355,0.6769690 5,-0.758808|H,-1.81199455,1.92839805,0.686186|H,-4.05644855,0.68665205 ,0.796248|H,-4.04716855,-1.80728095,0.795723|H,-1.79257555,-3.03284195 ,0.68568|H,-3.36562155,0.68575305,-0.886335|H,-3.35602655,-1.80061895, -0.88664|H,-2.00020055,-1.59323795,1.76505|H,-2.00853055,0.48695505,1. 76521||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=2.058e-010 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:45:02 2018.