Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7604. 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 10-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_ F_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/sto-3g integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,24=100,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 -1.6406 0.35499 -0.0401 H -1.32346 0.72359 0.93043 H -1.53108 -0.71583 -0.14918 C -2.51842 1.06325 -0.83474 H -3.10666 0.54836 -1.59385 C -2.5129 2.47435 -0.83457 H -3.09701 2.99404 -1.59358 C -1.62952 3.17548 -0.03968 H -1.31568 2.80413 0.93094 H -1.51168 4.24548 -0.14831 C 0.20356 2.44994 -0.80369 H 0.73324 3.00427 -0.03907 H 0.04212 3.00261 -1.72136 C 0.19849 1.06821 -0.80347 H 0.03303 0.51644 -1.72094 H 0.72361 0.51027 -0.03838 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1143 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3683 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7689 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.3716 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9579 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0833 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9179 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1405 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7152 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3403 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3424 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7116 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1414 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7594 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9592 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9345 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.365 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.4238 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0437 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6143 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.1051 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8721 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1974 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9048 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6464 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.904 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.063 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.5939 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6473 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9051 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2079 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9707 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4671 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6911 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2533 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9612 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.601 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -69.7645 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 167.3791 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 53.1711 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 176.8929 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 54.0366 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -60.1715 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 52.0397 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -70.8166 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 174.9753 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7412 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0049 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7473 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4902 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2643 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6486 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9514 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7059 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9098 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -175.0369 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7659 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.1002 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.2321 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4294 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.7046 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.1165 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -54.0808 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9468 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0315 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4994 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.971 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.0377 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4944 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0352 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.4674 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5301 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 -1.640604 0.354987 -0.040101 2 1 0 -1.323457 0.723594 0.930434 3 1 0 -1.531076 -0.715831 -0.149180 4 6 0 -2.518416 1.063246 -0.834743 5 1 0 -3.106662 0.548358 -1.593854 6 6 0 -2.512897 2.474349 -0.834571 7 1 0 -3.097014 2.994036 -1.593584 8 6 0 -1.629519 3.175482 -0.039677 9 1 0 -1.315678 2.804131 0.930936 10 1 0 -1.511677 4.245475 -0.148312 11 6 0 0.203557 2.449942 -0.803685 12 1 0 0.733239 3.004272 -0.039070 13 1 0 0.042121 3.002614 -1.721361 14 6 0 0.198495 1.068212 -0.803466 15 1 0 0.033026 0.516443 -1.720942 16 1 0 0.723614 0.510272 -0.038378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081918 1.811247 0.000000 4 C 1.379725 2.158504 2.147080 0.000000 5 H 2.144963 3.095571 2.483491 1.089675 0.000000 6 C 2.425649 2.755931 3.407489 1.411114 2.153720 7 H 3.391020 3.830284 4.278034 2.153733 2.445697 8 C 2.820517 2.654533 3.894098 2.425656 3.391047 9 H 2.654580 2.080552 3.688249 2.755881 3.830235 10 H 3.894127 3.688193 4.961344 3.407535 4.278112 11 C 2.893584 2.884305 3.668712 3.055000 3.898453 12 H 3.557224 3.220470 4.356422 3.869617 4.815984 13 H 3.559231 3.753765 4.332844 3.332205 3.994304 14 C 2.115113 2.332704 2.569497 2.717096 3.437881 15 H 2.377463 2.985423 2.536799 2.755757 3.142421 16 H 2.369313 2.274775 2.568897 3.383894 4.134244 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379783 2.145015 0.000000 9 H 2.158496 3.095549 1.085582 0.000000 10 H 2.147156 2.483587 1.081930 1.811260 0.000000 11 C 2.716739 3.437113 2.114305 2.332903 2.568167 12 H 3.383938 4.133698 2.368953 2.275748 2.567521 13 H 2.755645 3.141746 2.377462 2.986251 2.536430 14 C 3.054478 3.897879 2.892334 2.883450 3.667276 15 H 3.331782 3.993975 3.558257 3.752996 4.331853 16 H 3.868659 4.815075 3.555359 3.218706 4.354349 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083345 1.818722 0.000000 14 C 1.381739 2.149088 2.146834 0.000000 15 H 2.146825 3.083551 2.486188 1.083324 0.000000 16 H 2.149063 2.494019 3.083607 1.082777 1.818783 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 -0.385170 -1.409159 0.509481 2 1 0 -0.068023 -1.040551 1.480016 3 1 0 -0.275640 -2.479977 0.400402 4 6 0 -1.262983 -0.700901 -0.285161 5 1 0 -1.851228 -1.215790 -1.044272 6 6 0 -1.257466 0.710202 -0.284989 7 1 0 -1.841584 1.229888 -1.044002 8 6 0 -0.374089 1.411336 0.509905 9 1 0 -0.060248 1.039986 1.480518 10 1 0 -0.256249 2.481330 0.401270 11 6 0 1.458988 0.685799 -0.254103 12 1 0 1.988669 1.240130 0.510512 13 1 0 1.297551 1.238471 -1.171779 14 6 0 1.453928 -0.695931 -0.253884 15 1 0 1.288460 -1.247700 -1.171360 16 1 0 1.979048 -1.253870 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991861 3.8662065 2.4556499 Standard basis: STO-3G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.727865253375 -2.662924011498 0.962779436666 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.727865253375 -2.662924011498 0.962779436666 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 3 S 3 bf 6 - 6 -0.128545457926 -1.966356716932 2.796824789046 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 4 S 3 bf 7 - 7 -0.520883906143 -4.686476419504 0.756649999817 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 5 S 3 bf 8 - 8 -2.386691793800 -1.324511276667 -0.538876317023 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 6 SP 3 bf 9 - 12 -2.386691793800 -1.324511276667 -0.538876317023 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 7 S 3 bf 13 - 13 -3.498313986494 -2.297510466367 -1.973388211484 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C6 Shell 8 S 3 bf 14 - 14 -2.376266906494 1.342086956266 -0.538551284128 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C6 Shell 9 SP 3 bf 15 - 18 -2.376266906494 1.342086956266 -0.538551284128 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 10 S 3 bf 19 - 19 -3.480089727468 2.324151193694 -1.972877985428 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C8 Shell 11 S 3 bf 20 - 20 -0.706926656166 2.667039133106 0.963580680546 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C8 Shell 12 SP 3 bf 21 - 24 -0.706926656166 2.667039133106 0.963580680546 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H9 Shell 13 S 3 bf 25 - 25 -0.113851929706 1.965288447267 2.797773431565 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 14 S 3 bf 26 - 26 -0.484240969926 4.689033243942 0.758290282100 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C11 Shell 15 S 3 bf 27 - 27 2.757087284108 1.295973094902 -0.480185202788 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C11 Shell 16 SP 3 bf 28 - 31 2.757087284108 1.295973094902 -0.480185202788 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H12 Shell 17 S 3 bf 32 - 32 3.758039429462 2.343506675508 0.964727744309 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 18 S 3 bf 33 - 33 2.452015689256 2.340371300112 -2.214341521510 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 19 S 3 bf 34 - 34 2.747525907741 -1.315118210870 -0.479771352765 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C14 Shell 20 SP 3 bf 35 - 38 2.747525907741 -1.315118210870 -0.479771352765 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 21 S 3 bf 39 - 39 2.434836578236 -2.357811038480 -2.213549726260 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H16 Shell 22 S 3 bf 40 - 40 3.739858788620 -2.369470330673 0.966035434793 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2716061496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.86D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192289. 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(RHF) = -230.038467348 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0068 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 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. Keep R1 ints in memory in canonical form, NReq=1180717. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.88D-02 1.27D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 2.10D-04 3.24D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 6.48D-07 1.96D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 2.11D-09 1.46D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 6.80D-12 5.74D-07. 33 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 1.16D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 258 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.02920 -11.02909 -11.01684 -11.01647 -11.00940 Alpha occ. eigenvalues -- -11.00921 -1.04320 -0.95865 -0.92718 -0.79816 Alpha occ. eigenvalues -- -0.75299 -0.66810 -0.62725 -0.59905 -0.54072 Alpha occ. eigenvalues -- -0.52079 -0.51977 -0.47635 -0.45240 -0.43812 Alpha occ. eigenvalues -- -0.42907 -0.24844 -0.23763 Alpha virt. eigenvalues -- 0.26450 0.28924 0.47521 0.59994 0.63287 Alpha virt. eigenvalues -- 0.64505 0.67883 0.69971 0.73683 0.74700 Alpha virt. eigenvalues -- 0.79384 0.82919 0.85474 0.91455 0.92230 Alpha virt. eigenvalues -- 1.01755 1.05188 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.02920 -11.02909 -11.01684 -11.01647 -11.00940 1 1 C 1S -0.51906 0.84535 0.01331 0.01445 -0.00622 2 2S -0.01897 0.03054 -0.00075 -0.00111 -0.00574 3 2PX 0.00046 -0.00084 -0.00115 -0.00137 0.00224 4 2PY -0.00041 0.00009 -0.00057 -0.00056 -0.00188 5 2PZ 0.00005 -0.00014 0.00050 0.00058 0.00202 6 2 H 1S 0.00366 -0.00571 -0.00017 -0.00006 0.00004 7 3 H 1S 0.00353 -0.00590 -0.00003 0.00007 0.00007 8 4 C 1S -0.00628 0.00783 -0.00499 -0.00210 0.76866 9 2S 0.00367 -0.00574 -0.00020 -0.00014 0.02391 10 2PX 0.00142 -0.00238 -0.00016 0.00001 0.00096 11 2PY -0.00125 0.00198 -0.00004 -0.00006 -0.00258 12 2PZ 0.00135 -0.00226 0.00005 0.00003 0.00022 13 5 H 1S -0.00008 -0.00002 0.00003 0.00004 -0.00524 14 6 C 1S 0.00910 0.00412 -0.00521 0.00128 0.62787 15 2S -0.00587 -0.00346 -0.00021 0.00010 0.01774 16 2PX -0.00235 -0.00149 -0.00015 -0.00003 0.00076 17 2PY -0.00200 -0.00119 0.00005 -0.00005 0.00325 18 2PZ -0.00223 -0.00141 0.00006 -0.00002 0.00016 19 7 H 1S 0.00007 -0.00005 0.00004 -0.00003 -0.00426 20 8 C 1S 0.84530 0.51914 0.01533 -0.01233 -0.00469 21 2S 0.03073 0.01866 -0.00091 0.00099 -0.00461 22 2PX -0.00079 -0.00055 -0.00133 0.00118 0.00183 23 2PY -0.00040 0.00010 0.00066 -0.00048 0.00153 24 2PZ -0.00011 -0.00010 0.00058 -0.00050 0.00164 25 9 H 1S -0.00585 -0.00344 -0.00018 0.00003 0.00001 26 10 H 1S -0.00582 -0.00367 -0.00002 -0.00007 0.00003 27 11 C 1S -0.01574 -0.01044 0.75197 -0.64701 0.00507 28 2S -0.00248 -0.00124 0.02260 -0.02897 0.00015 29 2PX 0.00165 0.00087 0.00043 -0.00044 0.00029 30 2PY -0.00053 -0.00054 0.00226 0.00405 0.00015 31 2PZ -0.00065 -0.00033 -0.00016 0.00017 0.00009 32 12 H 1S 0.00019 0.00015 -0.00512 0.00453 -0.00012 33 13 H 1S 0.00006 0.00006 -0.00511 0.00452 -0.00019 34 14 C 1S 0.00930 -0.01641 0.64754 0.75151 0.00550 35 2S 0.00165 -0.00223 0.01804 0.03200 0.00016 36 2PX -0.00108 0.00152 0.00034 0.00053 0.00032 37 2PY -0.00022 0.00071 -0.00284 0.00367 -0.00018 38 2PZ 0.00043 -0.00059 -0.00013 -0.00019 0.00011 39 15 H 1S -0.00003 0.00008 -0.00438 -0.00522 -0.00023 40 16 H 1S -0.00010 0.00022 -0.00439 -0.00524 -0.00013 6 7 8 9 10 O O O O O Eigenvalues -- -11.00921 -1.04320 -0.95865 -0.92718 -0.79816 1 1 C 1S 0.00683 -0.09981 0.02370 0.14470 -0.11443 2 2S 0.00505 0.26386 -0.06108 -0.40206 0.33932 3 2PX -0.00188 -0.03464 0.05462 0.03834 0.03676 4 2PY 0.00149 0.04534 -0.01490 -0.00908 -0.05551 5 2PZ -0.00172 -0.03522 0.01526 0.03103 0.07613 6 2 H 1S -0.00015 0.06447 -0.00565 -0.10455 0.16006 7 3 H 1S -0.00018 0.05325 -0.01041 -0.11955 0.14972 8 4 C 1S -0.62723 -0.13052 0.07433 0.08693 0.08645 9 2S -0.02849 0.33438 -0.19872 -0.23307 -0.25248 10 2PX -0.00101 0.04440 -0.00048 -0.05724 0.08245 11 2PY -0.00365 0.03655 -0.03062 0.10833 -0.13455 12 2PZ -0.00024 0.03027 -0.00877 -0.04542 0.09901 13 5 H 1S 0.00438 0.06756 -0.05047 -0.06877 -0.11835 14 6 C 1S 0.76813 -0.13052 0.07418 -0.08704 0.08648 15 2S 0.03270 0.33439 -0.19831 0.23336 -0.25256 16 2PX 0.00116 0.04412 -0.00013 0.05808 0.08348 17 2PY -0.00307 -0.03690 0.03081 0.10781 0.13383 18 2PZ 0.00028 0.03027 -0.00868 0.04545 0.09903 19 7 H 1S -0.00534 0.06756 -0.05035 0.06885 -0.11838 20 8 C 1S -0.00789 -0.09984 0.02342 -0.14473 -0.11442 21 2S -0.00609 0.26396 -0.06031 0.40216 0.33930 22 2PX 0.00230 -0.03498 0.05472 -0.03850 0.03721 23 2PY 0.00181 -0.04505 0.01445 -0.00877 0.05522 24 2PZ 0.00209 -0.03524 0.01519 -0.03105 0.07618 25 9 H 1S 0.00016 0.06448 -0.00547 0.10454 0.16005 26 10 H 1S 0.00019 0.05327 -0.01018 0.11958 0.14972 27 11 C 1S 0.00238 -0.06413 -0.15953 -0.02850 0.03071 28 2S 0.00007 0.16937 0.43179 0.08268 -0.08647 29 2PX 0.00017 -0.01622 0.01826 -0.01638 -0.03392 30 2PY 0.00014 -0.02906 -0.09267 0.03555 0.04614 31 2PZ 0.00010 0.00471 -0.00238 0.00597 0.03209 32 12 H 1S -0.00008 0.03865 0.11172 0.03308 -0.00969 33 13 H 1S -0.00020 0.04063 0.10642 0.03420 -0.02978 34 14 C 1S -0.00135 -0.06411 -0.15947 0.02882 0.03075 35 2S -0.00004 0.16931 0.43159 -0.08356 -0.08660 36 2PX -0.00010 -0.01599 0.01895 0.01656 -0.03425 37 2PY 0.00011 0.02920 0.09260 0.03523 -0.04583 38 2PZ -0.00008 0.00469 -0.00241 -0.00594 0.03208 39 15 H 1S 0.00016 0.04062 0.10635 -0.03443 -0.02982 40 16 H 1S 0.00006 0.03864 0.11166 -0.03332 -0.00975 11 12 13 14 15 O O O O O Eigenvalues -- -0.75299 -0.66810 -0.62725 -0.59905 -0.54072 1 1 C 1S 0.01448 0.06536 -0.01420 0.00716 0.00896 2 2S -0.03736 -0.21269 0.04715 -0.01940 -0.01945 3 2PX 0.09474 -0.10970 -0.00710 0.06251 0.17815 4 2PY -0.01492 0.08830 -0.25536 -0.06487 -0.03217 5 2PZ 0.02848 -0.18142 -0.10712 0.11398 0.26622 6 2 H 1S 0.01735 -0.18973 -0.13241 0.08418 0.23664 7 3 H 1S 0.00064 -0.14103 0.21804 0.03503 0.00741 8 4 C 1S 0.05052 -0.09386 0.00413 -0.00577 0.00713 9 2S -0.14851 0.29239 -0.00598 0.02153 -0.01970 10 2PX 0.00535 -0.03840 -0.10230 -0.14326 -0.17223 11 2PY 0.06960 -0.12583 -0.19855 0.02907 0.20042 12 2PZ -0.00912 -0.07441 -0.15915 -0.09761 -0.14503 13 5 H 1S -0.07436 0.21424 0.18589 0.11120 0.07681 14 6 C 1S -0.05050 0.09386 0.00414 -0.00581 0.00717 15 2S 0.14843 -0.29239 -0.00602 0.02165 -0.01982 16 2PX -0.00475 0.03739 -0.10073 -0.14351 -0.17377 17 2PY 0.06961 -0.12619 0.19937 -0.02786 -0.19904 18 2PZ 0.00923 0.07442 -0.15906 -0.09767 -0.14505 19 7 H 1S 0.07427 -0.21427 0.18584 0.11132 0.07671 20 8 C 1S -0.01451 -0.06534 -0.01423 0.00720 0.00895 21 2S 0.03746 0.21265 0.04724 -0.01952 -0.01943 22 2PX -0.09486 0.11035 -0.00513 0.06300 0.17833 23 2PY -0.01429 0.08731 0.25551 0.06435 0.03090 24 2PZ -0.02836 0.18153 -0.10698 0.11392 0.26618 25 9 H 1S -0.01717 0.18977 -0.13236 0.08405 0.23653 26 10 H 1S -0.00069 0.14095 0.21812 0.03500 0.00761 27 11 C 1S 0.12809 0.03974 -0.00189 0.00090 0.00635 28 2S -0.39144 -0.12566 0.00622 -0.00369 -0.01906 29 2PX -0.03086 -0.01871 0.00759 0.14352 -0.07513 30 2PY -0.17465 -0.05518 0.07057 0.02696 0.09276 31 2PZ 0.00522 0.03346 -0.08570 0.30660 -0.16972 32 12 H 1S -0.20827 -0.05235 -0.01203 0.23904 -0.09172 33 13 H 1S -0.19633 -0.09061 0.08935 -0.20902 0.15838 34 14 C 1S -0.12810 -0.03974 -0.00198 0.00091 0.00636 35 2S 0.39145 0.12564 0.00651 -0.00374 -0.01910 36 2PX 0.02953 0.01832 0.00714 0.14324 -0.07582 37 2PY -0.17483 -0.05526 -0.07076 -0.02788 -0.09223 38 2PZ -0.00512 -0.03323 -0.08574 0.30665 -0.16969 39 15 H 1S 0.19632 0.09045 0.08955 -0.20906 0.15834 40 16 H 1S 0.20827 0.05242 -0.01191 0.23903 -0.09174 16 17 18 19 20 O O O O O Eigenvalues -- -0.52079 -0.51977 -0.47635 -0.45240 -0.43812 1 1 C 1S -0.00626 -0.01461 0.02259 -0.00303 -0.01113 2 2S 0.02392 0.04729 -0.07720 0.00097 0.03589 3 2PX 0.00240 -0.05300 0.10207 -0.17243 -0.11505 4 2PY -0.04170 0.37533 -0.05198 0.19768 -0.01525 5 2PZ 0.06265 0.11993 0.19526 0.11618 -0.22284 6 2 H 1S 0.05517 0.20473 0.14427 0.15105 -0.20293 7 3 H 1S 0.03302 -0.33461 -0.00389 -0.23336 0.05229 8 4 C 1S 0.00995 -0.02450 -0.01177 0.00899 0.00075 9 2S -0.03017 0.08049 0.05049 -0.02863 -0.01292 10 2PX -0.07946 0.08338 -0.19227 -0.12866 0.15135 11 2PY -0.07844 -0.00329 -0.01473 -0.37017 -0.01266 12 2PZ -0.06398 0.12352 -0.17694 0.07367 0.15146 13 5 H 1S 0.09563 -0.07353 0.25578 0.18573 -0.20046 14 6 C 1S 0.00816 0.02515 0.01179 0.00898 -0.00074 15 2S -0.02428 -0.08245 -0.05056 -0.02857 0.01290 16 2PX -0.07264 -0.08876 0.19224 -0.12606 -0.15105 17 2PY 0.07905 0.00325 -0.01603 0.37114 -0.01200 18 2PZ -0.05497 -0.12776 0.17679 0.07350 -0.15190 19 7 H 1S 0.09015 0.08023 -0.25564 0.18611 0.20025 20 8 C 1S -0.00728 0.01412 -0.02259 -0.00301 0.01114 21 2S 0.02722 -0.04546 0.07720 0.00089 -0.03591 22 2PX -0.00122 0.05593 -0.10239 -0.17387 0.11541 23 2PY 0.01447 0.37690 -0.05127 -0.19637 -0.01598 24 2PZ 0.07112 -0.11512 -0.19543 0.11660 0.22255 25 9 H 1S 0.06979 -0.20033 -0.14424 0.15150 0.20275 26 10 H 1S 0.00877 0.33605 0.00374 -0.23342 -0.05198 27 11 C 1S -0.01781 0.00489 -0.00075 -0.00045 0.00047 28 2S 0.04650 -0.01953 0.00484 -0.00293 -0.00246 29 2PX -0.08558 -0.01050 -0.10644 0.10832 -0.11167 30 2PY -0.46957 -0.01533 0.00076 0.06774 -0.00146 31 2PZ 0.00492 -0.04771 -0.23729 -0.08216 -0.26969 32 12 H 1S -0.22084 -0.04977 -0.22963 0.02521 -0.26007 33 13 H 1S -0.17788 0.03272 0.22179 0.07801 0.25762 34 14 C 1S -0.01739 -0.00616 0.00076 -0.00044 -0.00046 35 2S 0.04492 0.02284 -0.00485 -0.00297 0.00245 36 2PX -0.08259 0.00431 0.10611 0.10787 0.11112 37 2PY 0.47007 0.01862 -0.00009 -0.06853 -0.00234 38 2PZ 0.00138 0.04801 0.23746 -0.08164 0.26995 39 15 H 1S -0.17516 -0.04556 -0.22181 0.07751 -0.25763 40 16 H 1S -0.22376 0.03369 0.22968 0.02551 0.26008 21 22 23 24 25 O O O V V Eigenvalues -- -0.42907 -0.24844 -0.23763 0.26450 0.28924 1 1 C 1S 0.00158 -0.01725 -0.01344 -0.03473 0.00417 2 2S -0.01693 0.08454 0.03182 0.16447 0.01574 3 2PX -0.20905 0.43290 0.00163 0.54567 0.03303 4 2PY -0.17119 0.13407 0.01760 0.16966 -0.00610 5 2PZ 0.11943 -0.25103 0.03055 -0.30943 0.02161 6 2 H 1S -0.05060 -0.00577 0.11436 -0.03396 -0.15539 7 3 H 1S 0.14561 -0.05182 0.00117 -0.01817 -0.01393 8 4 C 1S -0.01926 0.00446 0.00021 0.00590 -0.00501 9 2S 0.07107 -0.01396 -0.00777 -0.02787 0.03278 10 2PX -0.18982 0.18531 0.34524 -0.22696 -0.43275 11 2PY 0.15059 0.04790 0.02067 -0.03684 -0.00263 12 2PZ 0.27218 -0.22986 -0.28645 0.20995 0.35482 13 5 H 1S -0.13171 0.05171 -0.00024 0.06037 -0.01055 14 6 C 1S -0.01926 -0.00444 0.00029 0.00588 0.00507 15 2S 0.07106 0.01379 -0.00805 -0.02771 -0.03308 16 2PX -0.19103 -0.17877 0.34840 -0.22978 0.43094 17 2PY -0.14915 0.04891 -0.02417 0.03862 -0.00564 18 2PZ 0.27220 0.22473 -0.29047 0.21243 -0.35308 19 7 H 1S -0.13175 -0.05167 0.00061 0.06031 0.01114 20 8 C 1S 0.00159 0.01703 -0.01375 -0.03471 -0.00443 21 2S -0.01697 -0.08403 0.03336 0.16468 -0.01450 22 2PX -0.20793 -0.43155 0.00894 0.54430 -0.02856 23 2PY 0.17290 0.13699 -0.01995 -0.17365 -0.00730 24 2PZ 0.11959 0.25131 0.02613 -0.30905 -0.02426 25 9 H 1S -0.05051 0.00776 0.11427 -0.03519 0.15512 26 10 H 1S 0.14573 0.05188 0.00041 -0.01828 0.01408 27 11 C 1S -0.00712 -0.00517 0.02089 0.01391 0.03662 28 2S 0.00917 -0.00283 -0.09035 -0.03645 -0.18492 29 2PX 0.26576 0.22973 0.43455 0.28628 0.50834 30 2PY -0.08598 0.01563 -0.09566 -0.03390 -0.08012 31 2PZ -0.12816 -0.11003 -0.16854 -0.11760 -0.20480 32 12 H 1S 0.00225 0.07184 0.00457 -0.09538 0.08732 33 13 H 1S 0.02488 0.09810 -0.01611 -0.07975 0.06831 34 14 C 1S -0.00714 0.00552 0.02078 0.01424 -0.03647 35 2S 0.00927 0.00132 -0.09032 -0.03810 0.18446 36 2PX 0.26648 -0.22229 0.43935 0.29100 -0.50675 37 2PY 0.08398 0.01915 0.09207 0.03229 -0.07599 38 2PZ -0.12757 0.10721 -0.17034 -0.11930 0.20372 39 15 H 1S 0.02434 -0.09847 -0.01450 -0.07922 -0.06901 40 16 H 1S 0.00267 -0.07170 0.00588 -0.09450 -0.08788 26 27 28 29 30 V V V V V Eigenvalues -- 0.47521 0.59994 0.63287 0.64505 0.67883 1 1 C 1S -0.02076 0.00740 0.00319 -0.12984 0.02044 2 2S 0.08969 -0.05373 -0.01880 0.82413 -0.13535 3 2PX 0.45668 0.02835 -0.02350 -0.00109 -0.07778 4 2PY 0.15978 0.31349 0.02927 -0.07302 0.54172 5 2PZ -0.19216 0.29792 -0.01847 0.29967 0.26741 6 2 H 1S -0.06110 -0.36205 0.01767 -0.56796 -0.36016 7 3 H 1S 0.06523 0.38117 0.03684 -0.44864 0.63116 8 4 C 1S -0.02685 0.06627 0.00269 0.01918 -0.00536 9 2S 0.15222 -0.41229 -0.02230 -0.10841 0.02989 10 2PX -0.34290 0.28725 -0.00187 -0.09813 0.18817 11 2PY 0.05064 0.19314 0.01733 0.07460 0.46920 12 2PZ 0.34377 0.29612 -0.00839 -0.18378 0.09538 13 5 H 1S -0.00803 0.69740 0.00474 -0.06917 0.36472 14 6 C 1S 0.02684 0.06626 0.00268 0.01920 0.00535 15 2S -0.15212 -0.41221 -0.02230 -0.10850 -0.02981 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0.13794 0.00670 34 14 C 1S -0.13049 -0.11251 -0.10777 -0.04761 0.00664 35 2S 0.82571 0.73542 0.67722 0.29815 -0.04018 36 2PX 0.23837 0.07692 0.07315 0.01471 0.00512 37 2PY -0.07529 -0.45021 -0.03200 0.01910 0.01379 38 2PZ -0.08025 -0.04672 -0.04198 -0.00131 -0.02196 39 15 H 1S -0.47457 -0.55813 -0.36440 -0.13805 0.00726 40 16 H 1S -0.48702 -0.54300 -0.35728 -0.14977 0.04507 36 37 38 39 40 V V V V V Eigenvalues -- 0.85474 0.91455 0.92230 1.01755 1.05188 1 1 C 1S 0.07207 -0.00117 -0.01130 -0.02003 0.06712 2 2S -0.49245 0.00878 0.08112 0.15713 -0.49961 3 2PX 0.49067 0.00645 -0.01479 -0.26910 0.35487 4 2PY -0.20922 0.01816 -0.02423 -0.27623 -0.51598 5 2PZ 0.57708 0.01437 -0.02039 -0.45242 0.27503 6 2 H 1S -0.22938 -0.02370 -0.03056 0.38823 0.04991 7 3 H 1S 0.05491 0.01231 -0.03732 -0.26215 -0.18488 8 4 C 1S -0.11078 0.00130 0.00396 -0.04350 -0.05653 9 2S 0.77526 -0.01037 -0.02035 0.30615 0.41936 10 2PX 0.29634 -0.02060 -0.06295 -0.10000 0.64527 11 2PY -0.47252 -0.05344 0.03134 0.98652 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-0.05405 -0.00935 -0.10697 0.11212 -0.10815 26 10 H 1S -0.06135 -0.09933 -0.01512 -0.07910 -0.10594 27 11 C 1S 0.01633 -0.00081 -0.00865 -0.00088 -0.00102 28 2S -0.05464 0.00261 0.02962 0.00400 0.00633 29 2PX 0.07219 0.01016 -0.00173 -0.03192 0.02349 30 2PY -0.03216 0.00353 0.02817 0.00158 0.00026 31 2PZ -0.01325 0.00715 0.00520 0.01180 -0.00802 32 12 H 1S -0.02916 0.01439 0.04297 -0.00619 0.01397 33 13 H 1S -0.06340 0.00238 0.03699 0.00246 0.01114 34 14 C 1S 0.01820 -0.00326 -0.01167 -0.00103 -0.00133 35 2S -0.07666 0.01298 0.05258 0.00280 0.00513 36 2PX 0.25476 -0.04021 -0.19404 -0.00474 -0.01633 37 2PY 0.02241 -0.00546 -0.02745 -0.00128 0.00366 38 2PZ -0.09580 0.01337 0.07292 0.00291 0.00679 39 15 H 1S 0.00875 0.00363 -0.00537 0.00246 -0.00434 40 16 H 1S 0.02405 -0.00947 -0.02145 0.00289 -0.00444 21 22 23 24 25 21 2S 0.83931 22 2PX 0.04968 0.70156 23 2PY -0.00949 -0.02526 0.63269 24 2PZ -0.01975 -0.06035 0.01312 0.67010 25 9 H 1S 0.27483 0.15764 -0.21878 0.49224 0.60631 26 10 H 1S 0.26565 0.03383 0.56153 -0.06630 -0.15486 27 11 C 1S 0.00620 -0.01628 0.00821 0.01235 0.01286 28 2S -0.03708 0.05586 -0.02959 -0.04930 -0.04936 29 2PX -0.08962 -0.34884 0.11291 0.19273 0.05047 30 2PY -0.00877 0.04525 -0.02839 -0.03176 -0.01835 31 2PZ 0.02924 0.14153 -0.04453 -0.11572 -0.05465 32 12 H 1S -0.05385 -0.05789 0.01217 -0.00504 -0.04569 33 13 H 1S -0.04205 -0.05383 0.00788 0.05727 0.01169 34 14 C 1S 0.00318 0.00292 -0.00641 -0.00008 0.00723 35 2S -0.01147 -0.02006 0.02880 0.00575 -0.02818 36 2PX 0.04871 0.04474 -0.02455 -0.01346 0.08641 37 2PY -0.01310 -0.03829 0.02951 0.02123 0.00021 38 2PZ -0.02044 -0.02020 0.01003 0.00287 -0.03601 39 15 H 1S 0.01808 0.05010 -0.02130 -0.03158 0.00048 40 16 H 1S 0.01846 0.05024 -0.02046 -0.02610 0.00851 26 27 28 29 30 26 10 H 1S 0.60513 27 11 C 1S 0.01002 2.06933 28 2S -0.03789 -0.21420 0.82213 29 2PX 0.04411 0.00104 -0.03938 0.76966 30 2PY -0.03363 -0.00231 0.02781 -0.02514 0.60563 31 2PZ -0.01375 -0.00047 0.01617 -0.06402 0.00796 32 12 H 1S -0.01319 -0.10799 0.27314 0.28887 0.26495 33 13 H 1S -0.02234 -0.10823 0.27449 -0.07727 0.26500 34 14 C 1S -0.00502 0.02642 -0.06955 0.02155 0.11116 35 2S 0.02049 -0.06955 0.11272 -0.08939 -0.28442 36 2PX 0.00402 0.02077 -0.08745 0.46446 -0.06718 37 2PY 0.02589 -0.11131 0.28506 0.06032 -0.46477 38 2PZ -0.00122 -0.00873 0.03601 -0.18481 0.02473 39 15 H 1S -0.01082 0.02582 -0.08685 0.01536 0.09718 40 16 H 1S -0.00958 0.02685 -0.09078 -0.01829 0.09771 31 32 33 34 35 31 2PZ 0.65484 32 12 H 1S 0.40347 0.60892 33 13 H 1S -0.49143 -0.15257 0.60691 34 14 C 1S -0.00876 0.02685 0.02582 2.06934 35 2S 0.03607 -0.09076 -0.08684 -0.21420 0.82208 36 2PX -0.18507 -0.01901 0.01467 0.00105 -0.03958 37 2PY -0.02322 -0.09757 -0.09724 0.00230 -0.02750 38 2PZ 0.07718 -0.06149 0.06283 -0.00047 0.01616 39 15 H 1S 0.06279 0.11033 -0.09192 -0.10823 0.27452 40 16 H 1S -0.06153 -0.08917 0.11037 -0.10799 0.27315 36 37 38 39 40 36 2PX 0.77026 37 2PY 0.02386 0.60522 38 2PZ -0.06417 -0.00745 0.65485 39 15 H 1S -0.07915 -0.26461 -0.49130 0.60689 40 16 H 1S 0.28676 -0.26695 0.40365 -0.15256 0.60893 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07050 2 2S -0.05435 0.83922 3 2PX 0.00000 0.00000 0.70207 4 2PY 0.00000 0.00000 0.00000 0.63226 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.67021 6 2 H 1S -0.00681 0.13559 0.02184 0.03460 0.20632 7 3 H 1S -0.00672 0.13162 0.00141 0.26131 0.00315 8 4 C 1S 0.00000 -0.00259 -0.00319 -0.00189 -0.00224 9 2S -0.00253 0.03523 0.05154 0.02928 0.03262 10 2PX -0.00357 0.06233 -0.00019 0.04153 0.07288 11 2PY -0.00182 0.02712 0.03899 -0.00767 0.01700 12 2PZ -0.00207 0.02913 0.09458 0.00963 0.00139 13 5 H 1S 0.00016 -0.01004 -0.00835 -0.00004 -0.00787 14 6 C 1S 0.00000 0.00003 0.00002 0.00007 0.00001 15 2S 0.00003 -0.00279 -0.00095 -0.00632 -0.00032 16 2PX 0.00001 -0.00107 -0.00018 -0.00065 -0.00074 17 2PY 0.00007 -0.00581 -0.00164 -0.00654 -0.00166 18 2PZ 0.00001 -0.00095 -0.00119 -0.00049 -0.00025 19 7 H 1S 0.00000 0.00043 0.00036 0.00038 0.00017 20 8 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 21 2S 0.00001 -0.00154 -0.00001 -0.00245 0.00000 22 2PX 0.00000 0.00001 -0.00228 0.00002 0.00000 23 2PY 0.00002 -0.00246 -0.00002 -0.00306 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 25 9 H 1S 0.00001 -0.00049 -0.00008 -0.00011 -0.00058 26 10 H 1S 0.00000 0.00005 0.00000 0.00006 0.00000 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S 0.00000 -0.00023 -0.00043 -0.00070 -0.00005 29 2PX 0.00001 -0.00105 -0.00074 -0.00067 -0.00014 30 2PY 0.00000 -0.00031 -0.00104 -0.00068 -0.00024 31 2PZ 0.00000 -0.00018 -0.00020 -0.00011 0.00001 32 12 H 1S 0.00000 0.00008 0.00026 0.00011 0.00000 33 13 H 1S 0.00000 0.00008 0.00018 0.00012 0.00011 34 14 C 1S 0.00000 0.00003 -0.00015 -0.00003 -0.00005 35 2S 0.00003 -0.00417 0.00744 0.00150 0.00272 36 2PX -0.00022 0.01189 0.04457 0.00764 0.01428 37 2PY 0.00000 -0.00049 0.00295 -0.00065 0.00087 38 2PZ -0.00003 0.00161 0.01049 0.00125 -0.00234 39 15 H 1S 0.00003 -0.00269 -0.00330 -0.00004 -0.00352 40 16 H 1S 0.00004 -0.00350 -0.00510 -0.00007 0.00000 6 7 8 9 10 6 2 H 1S 0.60627 7 3 H 1S -0.02497 0.60512 8 4 C 1S 0.00012 0.00014 2.06950 9 2S -0.00725 -0.00852 -0.05172 0.79093 10 2PX -0.00374 -0.00354 0.00000 0.00000 0.70693 11 2PY -0.00019 -0.01053 0.00000 0.00000 0.00000 12 2PZ -0.01093 -0.00061 0.00000 0.00000 0.00000 13 5 H 1S 0.00167 -0.00404 -0.00682 0.14045 0.07179 14 6 C 1S 0.00001 0.00000 0.00000 -0.00229 0.00000 15 2S -0.00137 0.00051 -0.00229 0.03631 -0.00003 16 2PX 0.00116 0.00003 0.00000 0.00003 0.05972 17 2PY -0.00125 0.00094 -0.00663 0.11271 -0.00001 18 2PZ -0.00180 0.00002 0.00000 0.00000 0.00000 19 7 H 1S 0.00001 -0.00003 0.00015 -0.01038 -0.00138 20 8 C 1S 0.00001 0.00000 0.00000 0.00003 0.00001 21 2S -0.00049 0.00005 0.00003 -0.00279 -0.00111 22 2PX -0.00007 0.00000 0.00002 -0.00099 -0.00015 23 2PY -0.00011 0.00006 0.00007 -0.00628 -0.00070 24 2PZ -0.00058 0.00000 0.00001 -0.00033 -0.00076 25 9 H 1S 0.00052 0.00001 0.00001 -0.00137 0.00116 26 10 H 1S 0.00001 0.00000 0.00000 0.00051 0.00003 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 28 2S -0.00063 0.00007 0.00000 -0.00017 -0.00159 29 2PX -0.00154 -0.00001 0.00000 -0.00058 -0.00723 30 2PY 0.00002 0.00013 0.00000 -0.00005 0.00042 31 2PZ -0.00073 0.00000 0.00000 0.00000 0.00004 32 12 H 1S 0.00010 -0.00001 0.00000 0.00000 0.00007 33 13 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00009 34 14 C 1S 0.00004 0.00002 0.00000 0.00000 0.00002 35 2S -0.00345 -0.00165 0.00000 -0.00046 -0.00270 36 2PX -0.00310 -0.00185 0.00002 -0.00232 -0.00523 37 2PY -0.00025 -0.00143 0.00000 0.00000 0.00000 38 2PZ -0.00381 -0.00022 0.00000 0.00000 0.00001 39 15 H 1S 0.00022 -0.00103 0.00000 -0.00048 -0.00255 40 16 H 1S -0.00341 -0.00057 0.00000 0.00015 -0.00032 11 12 13 14 15 11 2PY 0.60444 12 2PZ 0.00000 0.72475 13 5 H 1S 0.05854 0.12878 0.60965 14 6 C 1S -0.00663 0.00000 0.00015 2.06949 15 2S 0.11277 0.00000 -0.01038 -0.05172 0.79092 16 2PX 0.00002 0.00000 -0.00145 0.00000 0.00000 17 2PY 0.15194 0.00000 -0.01258 0.00000 0.00000 18 2PZ 0.00000 0.04321 -0.00183 0.00000 0.00000 19 7 H 1S -0.01265 -0.00183 -0.00392 -0.00682 0.14045 20 8 C 1S 0.00007 0.00001 0.00000 0.00000 -0.00253 21 2S -0.00577 -0.00095 0.00043 -0.00258 0.03522 22 2PX -0.00170 -0.00122 0.00036 -0.00323 0.05214 23 2PY -0.00645 -0.00047 0.00037 -0.00185 0.02865 24 2PZ -0.00164 -0.00025 0.00017 -0.00224 0.03265 25 9 H 1S -0.00125 -0.00180 0.00001 0.00012 -0.00725 26 10 H 1S 0.00093 0.00002 -0.00003 0.00014 -0.00852 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S -0.00013 0.00001 0.00001 0.00000 -0.00046 29 2PX -0.00065 0.00007 0.00001 0.00002 -0.00233 30 2PY 0.00002 -0.00001 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00037 0.00000 0.00000 0.00000 32 12 H 1S 0.00002 -0.00002 0.00000 0.00000 0.00015 33 13 H 1S -0.00003 0.00002 0.00000 0.00000 -0.00048 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00002 0.00002 0.00000 -0.00017 36 2PX 0.00000 0.00000 0.00031 0.00000 -0.00058 37 2PY 0.00004 0.00000 0.00000 0.00000 -0.00005 38 2PZ 0.00000 0.00006 -0.00003 0.00000 0.00000 39 15 H 1S 0.00002 -0.00052 0.00003 0.00000 0.00001 40 16 H 1S 0.00003 0.00012 -0.00001 0.00000 0.00000 16 17 18 19 20 16 2PX 0.70662 17 2PY 0.00000 0.60481 18 2PZ 0.00000 0.00000 0.72483 19 7 H 1S 0.07076 0.05960 0.12874 0.60966 20 8 C 1S -0.00361 -0.00178 -0.00207 0.00016 2.07050 21 2S 0.06301 0.02644 0.02912 -0.01004 -0.05435 22 2PX -0.00055 0.03914 0.09529 -0.00836 0.00000 23 2PY 0.04167 -0.00768 0.00895 -0.00003 0.00000 24 2PZ 0.07352 0.01639 0.00138 -0.00788 0.00000 25 9 H 1S -0.00375 -0.00018 -0.01093 0.00167 -0.00681 26 10 H 1S -0.00364 -0.01043 -0.00061 -0.00404 -0.00672 27 11 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 28 2S -0.00271 0.00000 0.00002 0.00002 0.00003 29 2PX -0.00523 0.00001 0.00000 0.00031 -0.00022 30 2PY -0.00002 0.00004 0.00000 0.00000 0.00000 31 2PZ 0.00001 0.00000 0.00006 -0.00003 -0.00003 32 12 H 1S -0.00032 0.00003 0.00012 -0.00001 0.00004 33 13 H 1S -0.00256 0.00002 -0.00052 0.00003 0.00003 34 14 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 35 2S -0.00159 -0.00014 0.00001 0.00001 0.00000 36 2PX -0.00718 -0.00069 0.00007 0.00001 0.00001 37 2PY 0.00039 0.00002 -0.00001 0.00000 0.00000 38 2PZ 0.00004 0.00000 0.00037 0.00000 0.00000 39 15 H 1S 0.00009 -0.00003 0.00002 0.00000 0.00000 40 16 H 1S 0.00007 0.00002 -0.00002 0.00000 0.00000 21 22 23 24 25 21 2S 0.83931 22 2PX 0.00000 0.70156 23 2PY 0.00000 0.00000 0.63269 24 2PZ 0.00000 0.00000 0.00000 0.67010 25 9 H 1S 0.13557 0.02136 0.03508 0.20632 0.60631 26 10 H 1S 0.13161 0.00173 0.26102 0.00313 -0.02497 27 11 C 1S 0.00003 -0.00015 -0.00003 -0.00005 0.00004 28 2S -0.00418 0.00741 0.00155 0.00272 -0.00345 29 2PX 0.01188 0.04409 0.00793 0.01425 -0.00308 30 2PY -0.00046 0.00318 -0.00066 0.00093 -0.00026 31 2PZ 0.00162 0.01046 0.00130 -0.00233 -0.00381 32 12 H 1S -0.00351 -0.00510 -0.00008 0.00000 -0.00340 33 13 H 1S -0.00269 -0.00329 -0.00005 -0.00352 0.00022 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S -0.00024 -0.00043 -0.00071 -0.00005 -0.00063 36 2PX -0.00104 -0.00072 -0.00067 -0.00013 -0.00153 37 2PY -0.00032 -0.00105 -0.00070 -0.00024 0.00000 38 2PZ -0.00018 -0.00020 -0.00012 0.00001 -0.00073 39 15 H 1S 0.00008 0.00018 0.00012 0.00011 0.00000 40 16 H 1S 0.00008 0.00025 0.00012 0.00000 0.00010 26 27 28 29 30 26 10 H 1S 0.60513 27 11 C 1S 0.00002 2.06933 28 2S -0.00166 -0.05320 0.82213 29 2PX -0.00183 0.00000 0.00000 0.76966 30 2PY -0.00146 0.00000 0.00000 0.00000 0.60563 31 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 32 12 H 1S -0.00057 -0.00684 0.13517 0.06638 0.06371 33 13 H 1S -0.00103 -0.00685 0.13576 0.00541 0.06348 34 14 C 1S 0.00000 0.00000 -0.00273 -0.00001 -0.00722 35 2S 0.00007 -0.00273 0.04214 0.00013 0.11220 36 2PX -0.00001 0.00000 -0.00013 0.10226 0.00013 37 2PY 0.00013 -0.00723 0.11245 -0.00012 0.15264 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S -0.00001 0.00014 -0.00859 -0.00016 -0.01114 40 16 H 1S -0.00001 0.00015 -0.00894 -0.00056 -0.01119 31 32 33 34 35 31 2PZ 0.65484 32 12 H 1S 0.13383 0.60892 33 13 H 1S 0.19546 -0.02432 0.60691 34 14 C 1S 0.00000 0.00015 0.00014 2.06934 35 2S 0.00000 -0.00894 -0.00859 -0.05320 0.82208 36 2PX 0.00000 -0.00060 -0.00014 0.00000 0.00000 37 2PY 0.00000 -0.01115 -0.01115 0.00000 0.00000 38 2PZ 0.01699 -0.00277 -0.00342 0.00000 0.00000 39 15 H 1S -0.00342 0.00169 -0.00467 -0.00685 0.13578 40 16 H 1S -0.00278 -0.00447 0.00169 -0.00684 0.13519 36 37 38 39 40 36 2PX 0.77026 37 2PY 0.00000 0.60522 38 2PZ 0.00000 0.00000 0.65485 39 15 H 1S 0.00568 0.06328 0.19538 0.60689 40 16 H 1S 0.06533 0.06462 0.13398 -0.02431 0.60893 Gross orbital populations: 1 1 1 C 1S 1.99281 2 2S 1.17974 3 2PX 0.94765 4 2PY 0.98761 5 2PZ 1.00056 6 2 H 1S 0.93205 7 3 H 1S 0.93884 8 4 C 1S 1.99271 9 2S 1.13129 10 2PX 0.98222 11 2PY 0.95482 12 2PZ 1.01152 13 5 H 1S 0.94553 14 6 C 1S 1.99271 15 2S 1.13128 16 2PX 0.98191 17 2PY 0.95512 18 2PZ 1.01157 19 7 H 1S 0.94554 20 8 C 1S 1.99281 21 2S 1.17979 22 2PX 0.94773 23 2PY 0.98748 24 2PZ 1.00048 25 9 H 1S 0.93206 26 10 H 1S 0.93883 27 11 C 1S 1.99270 28 2S 1.16954 29 2PX 0.99629 30 2PY 0.96779 31 2PZ 1.00115 32 12 H 1S 0.93873 33 13 H 1S 0.93646 34 14 C 1S 1.99270 35 2S 1.16951 36 2PX 0.99634 37 2PY 0.96776 38 2PZ 1.00118 39 15 H 1S 0.93645 40 16 H 1S 0.93875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805569 0.391546 0.390773 0.515503 -0.026143 -0.031320 2 H 0.391546 0.606274 -0.024972 -0.021983 0.001670 -0.003257 3 H 0.390773 -0.024972 0.605117 -0.023065 -0.004040 0.001487 4 C 0.515503 -0.021983 -0.023065 4.793112 0.392732 0.498841 5 H -0.026143 0.001670 -0.004040 0.392732 0.609653 -0.026093 6 C -0.031320 -0.003257 0.001487 0.498841 -0.026093 4.793236 7 H 0.001336 0.000013 -0.000032 -0.026092 -0.003922 0.392736 8 C -0.012944 -0.001249 0.000112 -0.031319 0.001336 0.515450 9 H -0.001249 0.000520 0.000012 -0.003257 0.000013 -0.021984 10 H 0.000112 0.000012 0.000000 0.001487 -0.000032 -0.023058 11 C -0.006752 -0.002875 0.000186 -0.009462 0.000014 -0.010558 12 H 0.000453 0.000097 -0.000007 0.000075 0.000001 -0.000034 13 H 0.000490 0.000002 -0.000008 0.000087 0.000004 -0.003530 14 C 0.099140 -0.010558 -0.005120 -0.010539 0.000309 -0.009487 15 H -0.009518 0.000218 -0.001031 -0.003530 0.000033 0.000087 16 H -0.008632 -0.003411 -0.000569 -0.000033 -0.000008 0.000076 7 8 9 10 11 12 1 C 0.001336 -0.012944 -0.001249 0.000112 -0.006752 0.000453 2 H 0.000013 -0.001249 0.000520 0.000012 -0.002875 0.000097 3 H -0.000032 0.000112 0.000012 0.000000 0.000186 -0.000007 4 C -0.026092 -0.031319 -0.003257 0.001487 -0.009462 0.000075 5 H -0.003922 0.001336 0.000013 -0.000032 0.000014 0.000001 6 C 0.392736 0.515450 -0.021984 -0.023058 -0.010558 -0.000034 7 H 0.609656 -0.026142 0.001670 -0.004039 0.000309 -0.000008 8 C -0.026142 4.805457 0.391533 0.390768 0.099284 -0.008638 9 H 0.001670 0.391533 0.606307 -0.024970 -0.010563 -0.003404 10 H -0.004039 0.390768 -0.024970 0.605131 -0.005143 -0.000575 11 C 0.000309 0.099284 -0.010563 -0.005143 4.815206 0.392255 12 H -0.000008 -0.008638 -0.003404 -0.000575 0.392255 0.608923 13 H 0.000033 -0.009526 0.000220 -0.001033 0.393260 -0.024316 14 C 0.000014 -0.006782 -0.002884 0.000187 0.518793 -0.023314 15 H 0.000004 0.000492 0.000002 -0.000008 -0.023159 0.001686 16 H 0.000001 0.000454 0.000097 -0.000007 -0.023322 -0.004465 13 14 15 16 1 C 0.000490 0.099140 -0.009518 -0.008632 2 H 0.000002 -0.010558 0.000218 -0.003411 3 H -0.000008 -0.005120 -0.001031 -0.000569 4 C 0.000087 -0.010539 -0.003530 -0.000033 5 H 0.000004 0.000309 0.000033 -0.000008 6 C -0.003530 -0.009487 0.000087 0.000076 7 H 0.000033 0.000014 0.000004 0.000001 8 C -0.009526 -0.006782 0.000492 0.000454 9 H 0.000220 -0.002884 0.000002 0.000097 10 H -0.001033 0.000187 -0.000008 -0.000007 11 C 0.393260 0.518793 -0.023159 -0.023322 12 H -0.024316 -0.023314 0.001686 -0.004465 13 H 0.606915 -0.023155 -0.004671 0.001687 14 C -0.023155 4.815350 0.393268 0.392268 15 H -0.004671 0.393268 0.606889 -0.024312 16 H 0.001687 0.392268 -0.024312 0.608927 Mulliken charges: 1 1 C -0.108366 2 H 0.067953 3 H 0.061158 4 C -0.072556 5 H 0.054474 6 C -0.072592 7 H 0.054464 8 C -0.108288 9 H 0.067939 10 H 0.061169 11 C -0.127476 12 H 0.061272 13 H 0.063540 14 C -0.127489 15 H 0.063549 16 H 0.061249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020745 4 C -0.018082 6 C -0.018128 8 C 0.020819 11 C -0.002664 14 C -0.002691 APT charges: 1 1 C -0.706472 2 H 0.260289 3 H 0.492072 4 C -0.504632 5 H 0.479518 6 C -0.504636 7 H 0.479441 8 C -0.706541 9 H 0.260387 10 H 0.491971 11 C -0.766619 12 H 0.418358 13 H 0.327713 14 C -0.766591 15 H 0.327640 16 H 0.418103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045889 4 C -0.025114 6 C -0.025195 8 C 0.045816 11 C -0.020548 14 C -0.020848 Electronic spatial extent (au): = 575.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3204 Y= -0.0008 Z= 0.2158 Tot= 0.3863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8861 YY= -34.4885 ZZ= -35.2495 XY= 0.0142 XZ= 1.5518 YZ= -0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0114 YY= 1.3862 ZZ= 0.6252 XY= 0.0142 XZ= 1.5518 YZ= -0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3626 YYY= -0.0057 ZZZ= 0.5290 XYY= 0.5571 XXY= 0.0071 XXZ= -0.5554 XZZ= 0.4736 YZZ= -0.0020 YYZ= -0.5976 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.1820 YYYY= -293.2321 ZZZZ= -94.8122 XXXY= 0.0561 XXXZ= 9.1552 YYYX= 0.0593 YYYZ= -0.0289 ZZZX= 1.8718 ZZZY= -0.0089 XXYY= -106.5291 XXZZ= -70.5500 YYZZ= -66.4257 XXYZ= -0.0109 YYXZ= 2.8879 ZZXY= -0.0008 N-N= 2.292716061496D+02 E-N=-9.944062925231D+02 KE= 2.284823319344D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.029202 15.638235 2 O -11.029089 15.640916 3 O -11.016838 15.651766 4 O -11.016469 15.627461 5 O -11.009405 15.650946 6 O -11.009209 15.624366 7 O -1.043199 1.320108 8 O -0.958654 1.434776 9 O -0.927178 1.399600 10 O -0.798164 1.279447 11 O -0.752987 1.227451 12 O -0.668097 1.228851 13 O -0.627254 0.864783 14 O -0.599052 0.896020 15 O -0.540718 1.133136 16 O -0.520790 1.177377 17 O -0.519775 1.075847 18 O -0.476348 1.106357 19 O -0.452399 1.198254 20 O -0.438122 1.162714 21 O -0.429071 1.135508 22 O -0.248440 1.355824 23 O -0.237633 1.411424 24 V 0.264505 1.863785 25 V 0.289240 1.866637 26 V 0.475210 2.181101 27 V 0.599940 1.972956 28 V 0.632869 1.954111 29 V 0.645048 2.389169 30 V 0.678831 2.155161 31 V 0.699712 2.685072 32 V 0.736830 2.488972 33 V 0.747004 2.993309 34 V 0.793837 2.710920 35 V 0.829187 2.432262 36 V 0.854738 3.158596 37 V 0.914552 2.574897 38 V 0.922296 3.087177 39 V 1.017549 3.100468 40 V 1.051882 3.310572 Total kinetic energy from orbitals= 2.284823319344D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.033 0.031 49.107 6.887 -0.029 24.230 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 0.037688639 0.014733204 -0.009268996 2 1 -0.008470107 -0.001170903 -0.002211303 3 1 -0.005856225 -0.001911174 0.000708374 4 6 -0.017601196 0.022482276 0.002294668 5 1 0.006825313 0.002084457 0.002873700 6 6 -0.017792340 -0.022317979 0.002305502 7 1 0.006801726 -0.002137581 0.002872545 8 6 0.037572009 -0.014957056 -0.009282938 9 1 -0.008433956 0.001243510 -0.002249834 10 1 -0.005877622 0.001952216 0.000720074 11 6 -0.029298251 0.027069390 0.011048237 12 1 0.006795462 -0.004815064 -0.004319496 13 1 0.010083893 -0.005389146 -0.001070726 14 6 -0.029448356 -0.026910652 0.010983133 15 1 0.010141431 0.005299882 -0.001077757 16 1 0.006869581 0.004744621 -0.004325185 ------------------------------------------------------------------- Cartesian Forces: Max 0.037688639 RMS 0.013921221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026522163 RMS 0.005212747 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 --- -0.16900 0.00333 0.01347 0.01650 0.02076 Eigenvalues --- 0.02227 0.02848 0.03458 0.04410 0.04510 Eigenvalues --- 0.04594 0.04756 0.05693 0.06402 0.07233 Eigenvalues --- 0.07406 0.07487 0.07603 0.07934 0.08506 Eigenvalues --- 0.08747 0.09681 0.10044 0.15419 0.15590 Eigenvalues --- 0.17162 0.21234 0.22294 0.41817 0.46872 Eigenvalues --- 0.46878 0.47372 0.47610 0.47663 0.47854 Eigenvalues --- 0.48871 0.48905 0.49205 0.49252 0.59060 Eigenvalues --- 0.59859 0.63915 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 R8 1 0.57280 0.57278 -0.20858 0.19875 -0.17326 R3 D39 D43 D2 D20 1 -0.17322 -0.15297 0.15284 -0.14054 0.14046 RFO step: Lambda0=7.861622236D-03 Lambda=-5.53290433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092751 RMS(Int)= 0.00067640 Iteration 2 RMS(Cart)= 0.00065287 RMS(Int)= 0.00036055 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00036055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 -0.00485 0.00000 -0.01193 -0.01193 2.03944 R2 2.04453 0.00123 0.00000 0.00220 0.00220 2.04673 R3 2.60730 0.00295 0.00000 -0.04205 -0.04216 2.56514 R4 3.99698 -0.01613 0.00000 0.15135 0.15142 4.14840 R5 2.05919 -0.00667 0.00000 -0.01323 -0.01323 2.04595 R6 2.66662 -0.02652 0.00000 0.01321 0.01299 2.67961 R7 2.05917 -0.00667 0.00000 -0.01322 -0.01322 2.04595 R8 2.60741 0.00293 0.00000 -0.04216 -0.04227 2.56514 R9 2.05145 -0.00488 0.00000 -0.01201 -0.01201 2.03944 R10 2.04455 0.00122 0.00000 0.00218 0.00218 2.04673 R11 3.99546 -0.01611 0.00000 0.15231 0.15238 4.14784 R12 2.04622 -0.00219 0.00000 -0.00484 -0.00484 2.04138 R13 2.04723 -0.00334 0.00000 -0.00627 -0.00627 2.04096 R14 2.61111 0.00717 0.00000 -0.04011 -0.03989 2.57122 R15 2.04719 -0.00334 0.00000 -0.00623 -0.00623 2.04095 R16 2.04615 -0.00217 0.00000 -0.00478 -0.00478 2.04137 A1 1.97865 0.00191 0.00000 0.01593 0.01613 1.99478 A2 2.12527 -0.00265 0.00000 -0.01200 -0.01154 2.11373 A3 1.52492 0.00087 0.00000 -0.03332 -0.03336 1.49156 A4 2.11111 -0.00311 0.00000 -0.01238 -0.01335 2.09776 A5 1.78169 -0.00039 0.00000 0.02854 0.02889 1.81058 A6 1.74390 0.00901 0.00000 0.02471 0.02464 1.76854 A7 2.09685 -0.00066 0.00000 -0.01282 -0.01393 2.08292 A8 2.10688 -0.00235 0.00000 0.00529 0.00503 2.11191 A9 2.06543 0.00260 0.00000 -0.00453 -0.00578 2.05964 A10 2.06546 0.00260 0.00000 -0.00456 -0.00581 2.05965 A11 2.10682 -0.00237 0.00000 0.00530 0.00503 2.11184 A12 2.09686 -0.00065 0.00000 -0.01281 -0.01392 2.08294 A13 2.12510 -0.00264 0.00000 -0.01189 -0.01143 2.11368 A14 2.11114 -0.00313 0.00000 -0.01236 -0.01333 2.09781 A15 1.74419 0.00898 0.00000 0.02448 0.02441 1.76859 A16 1.97859 0.00191 0.00000 0.01596 0.01617 1.99477 A17 1.52583 0.00084 0.00000 -0.03390 -0.03394 1.49189 A18 1.78100 -0.00033 0.00000 0.02891 0.02926 1.81026 A19 1.56406 0.00553 0.00000 0.00113 0.00103 1.56509 A20 1.57263 0.00720 0.00000 0.02571 0.02568 1.59831 A21 1.91763 -0.00397 0.00000 -0.00900 -0.00893 1.90870 A22 1.99312 0.00168 0.00000 0.01227 0.01216 2.00528 A23 2.11019 -0.00234 0.00000 -0.00966 -0.00999 2.10020 A24 2.10568 -0.00249 0.00000 -0.00828 -0.00801 2.09767 A25 1.91819 -0.00409 0.00000 -0.00943 -0.00936 1.90883 A26 1.57190 0.00726 0.00000 0.02611 0.02607 1.59797 A27 1.56371 0.00558 0.00000 0.00153 0.00143 1.56514 A28 2.10569 -0.00248 0.00000 -0.00825 -0.00797 2.09772 A29 2.11019 -0.00233 0.00000 -0.00969 -0.01003 2.10016 A30 1.99330 0.00167 0.00000 0.01215 0.01203 2.00533 D1 -2.73966 0.00437 0.00000 -0.09453 -0.09447 -2.83412 D2 0.58411 0.00677 0.00000 -0.01649 -0.01640 0.56771 D3 -0.01206 -0.00639 0.00000 -0.11545 -0.11513 -0.12719 D4 -2.97148 -0.00400 0.00000 -0.03741 -0.03707 -3.00855 D5 1.91919 -0.00179 0.00000 -0.06778 -0.06754 1.85164 D6 -1.04023 0.00060 0.00000 0.01026 0.01052 -1.02971 D7 -1.21762 0.00150 0.00000 0.00071 0.00100 -1.21662 D8 2.92132 0.00203 0.00000 0.00065 0.00069 2.92201 D9 0.92801 0.00042 0.00000 -0.01130 -0.01134 0.91667 D10 3.08736 -0.00062 0.00000 -0.00969 -0.00905 3.07831 D11 0.94312 -0.00009 0.00000 -0.00976 -0.00936 0.93376 D12 -1.05019 -0.00170 0.00000 -0.02171 -0.02139 -1.07158 D13 0.90826 -0.00055 0.00000 -0.01605 -0.01580 0.89246 D14 -1.23598 -0.00002 0.00000 -0.01612 -0.01611 -1.25209 D15 3.05389 -0.00162 0.00000 -0.02807 -0.02814 3.02575 D16 2.96254 -0.00268 0.00000 -0.07756 -0.07792 2.88462 D17 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D18 -0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00010 D19 -2.96265 0.00268 0.00000 0.07757 0.07793 -2.88472 D20 -0.58451 -0.00676 0.00000 0.01679 0.01670 -0.56781 D21 2.97167 0.00400 0.00000 0.03718 0.03685 3.00852 D22 1.04107 -0.00065 0.00000 -0.01079 -0.01104 1.03002 D23 2.73932 -0.00436 0.00000 0.09487 0.09481 2.83413 D24 0.01232 0.00640 0.00000 0.11527 0.11495 0.12727 D25 -1.91829 0.00175 0.00000 0.06730 0.06706 -1.85122 D26 -3.05497 0.00163 0.00000 0.02846 0.02853 -3.02644 D27 1.23510 0.00000 0.00000 0.01636 0.01636 1.25146 D28 -0.90932 0.00054 0.00000 0.01641 0.01616 -0.89316 D29 -0.92908 -0.00041 0.00000 0.01169 0.01173 -0.91734 D30 -2.92219 -0.00203 0.00000 -0.00041 -0.00044 -2.92263 D31 1.21657 -0.00149 0.00000 -0.00036 -0.00064 1.21594 D32 1.04923 0.00171 0.00000 0.02205 0.02173 1.07096 D33 -0.94389 0.00008 0.00000 0.00995 0.00956 -0.93433 D34 -3.08830 0.00062 0.00000 0.01000 0.00936 -3.07895 D35 0.00055 -0.00001 0.00000 -0.00020 -0.00020 0.00035 D36 1.78895 0.00513 0.00000 0.02223 0.02233 1.81129 D37 -1.77973 -0.00310 0.00000 0.00917 0.00924 -1.77049 D38 1.78089 0.00310 0.00000 -0.00977 -0.00982 1.77107 D39 -2.71389 0.00824 0.00000 0.01267 0.01271 -2.70118 D40 0.00061 0.00000 0.00000 -0.00039 -0.00039 0.00022 D41 -1.78839 -0.00514 0.00000 -0.02241 -0.02250 -1.81090 D42 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 D43 2.71451 -0.00824 0.00000 -0.01304 -0.01307 2.70144 Item Value Threshold Converged? Maximum Force 0.026522 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.145314 0.001800 NO RMS Displacement 0.040984 0.001200 NO Predicted change in Energy= 1.085901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676126 0.357399 -0.036856 2 1 0 -1.332871 0.736535 0.913488 3 1 0 -1.607522 -0.718737 -0.138319 4 6 0 -2.554954 1.060034 -0.796156 5 1 0 -3.098792 0.553777 -1.583634 6 6 0 -2.549586 2.478011 -0.795939 7 1 0 -3.089492 2.988621 -1.583311 8 6 0 -1.665427 3.173667 -0.036401 9 1 0 -1.325170 2.791597 0.913850 10 1 0 -1.588574 4.249282 -0.137480 11 6 0 0.248483 2.439009 -0.820614 12 1 0 0.767905 2.982707 -0.045029 13 1 0 0.112840 2.982529 -1.744005 14 6 0 0.243534 1.078388 -0.820541 15 1 0 0.103974 0.535722 -1.743847 16 1 0 0.758822 0.531042 -0.044767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079223 0.000000 3 H 1.083083 1.816466 0.000000 4 C 1.357413 2.126269 2.120000 0.000000 5 H 2.110703 3.063903 2.435593 1.082672 0.000000 6 C 2.415809 2.726770 3.396932 1.417987 2.150527 7 H 3.363400 3.793628 4.246026 2.150533 2.434861 8 C 2.816288 2.636758 3.894168 2.415767 3.363374 9 H 2.636727 2.055076 3.675490 2.726682 3.793547 10 H 3.894168 3.675501 4.968055 3.396917 4.246042 11 C 2.941343 2.899346 3.725808 3.124328 3.916701 12 H 3.586864 3.221382 4.399096 3.911809 4.818542 13 H 3.606393 3.767870 4.386029 3.422211 4.029781 14 C 2.195240 2.368284 2.668613 2.798653 3.468237 15 H 2.472727 3.027587 2.660942 2.871049 3.206822 16 H 2.441145 2.309905 2.677739 3.438826 4.153290 6 7 8 9 10 6 C 0.000000 7 H 1.082671 0.000000 8 C 1.357414 2.110719 0.000000 9 H 2.126243 3.063897 1.079226 0.000000 10 H 2.120027 2.435662 1.083084 1.816459 0.000000 11 C 2.798450 3.467832 2.194941 2.368347 2.668060 12 H 3.438652 4.152813 2.440829 2.310181 2.676893 13 H 2.870867 3.206367 2.472788 3.027956 2.660902 14 C 3.124270 3.916614 2.940952 2.898969 3.725287 15 H 3.422338 4.029976 3.606232 3.767595 4.385848 16 H 3.911587 4.818333 3.586157 3.220570 4.398201 11 12 13 14 15 11 C 0.000000 12 H 1.080249 0.000000 13 H 1.080030 1.820887 0.000000 14 C 1.360630 2.121983 2.120288 0.000000 15 H 2.120316 3.051970 2.446823 1.080027 0.000000 16 H 2.121962 2.451681 3.051965 1.080248 1.820912 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 -0.424648 -1.408005 0.495592 2 1 0 -0.109740 -1.027703 1.455241 3 1 0 -0.349850 -2.483933 0.396330 4 6 0 -1.283697 -0.708182 -0.288535 5 1 0 -1.803343 -1.216209 -1.091065 6 6 0 -1.282734 0.709805 -0.288441 7 1 0 -1.801606 1.218652 -1.090951 8 6 0 -0.422698 1.408283 0.495803 9 1 0 -0.108425 1.027372 1.455421 10 1 0 -0.346337 2.484121 0.396742 11 6 0 1.515013 0.679488 -0.233512 12 1 0 2.010475 1.224878 0.556428 13 1 0 1.404005 1.222486 -1.160493 14 6 0 1.514281 -0.681142 -0.233314 15 1 0 1.402725 -1.224337 -1.160111 16 1 0 2.008990 -1.226803 0.556909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397745 3.6814896 2.3820074 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1138268156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.79D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_F_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000069 0.010809 -0.001544 Ang= 1.25 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192229. 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(RHF) = -230.037003257 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 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 0.007092977 -0.000852992 0.000327251 2 1 -0.000827214 -0.000202441 0.000507299 3 1 -0.000410722 -0.000015476 0.000337487 4 6 -0.004019961 0.004181623 -0.001704981 5 1 0.000019279 0.000048552 -0.000167559 6 6 -0.004056787 -0.004159417 -0.001713072 7 1 0.000015796 -0.000048333 -0.000164204 8 6 0.007108871 0.000826956 0.000325881 9 1 -0.000818484 0.000208247 0.000505403 10 1 -0.000423377 0.000019475 0.000340538 11 6 -0.004320215 0.006485042 0.001480188 12 1 0.001015419 -0.000321235 -0.000350362 13 1 0.001479396 -0.000279679 -0.000420345 14 6 -0.004362732 -0.006469660 0.001473752 15 1 0.001486769 0.000270793 -0.000421275 16 1 0.001020985 0.000308544 -0.000355999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007108871 RMS 0.002548309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850586 RMS 0.001035208 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.15445 0.00332 0.01346 0.01651 0.02076 Eigenvalues --- 0.02133 0.02848 0.03457 0.04363 0.04509 Eigenvalues --- 0.04570 0.04754 0.05686 0.06399 0.07232 Eigenvalues --- 0.07405 0.07486 0.07595 0.07926 0.08404 Eigenvalues --- 0.08746 0.09670 0.10043 0.15385 0.15546 Eigenvalues --- 0.17128 0.21200 0.22291 0.41929 0.46872 Eigenvalues --- 0.46888 0.47372 0.47625 0.47663 0.47847 Eigenvalues --- 0.48871 0.48904 0.49205 0.49255 0.59195 Eigenvalues --- 0.59854 0.64142 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 R8 1 -0.57583 -0.57576 0.19850 -0.19445 0.16293 R3 D39 D43 D2 D20 1 0.16291 0.15681 -0.15674 0.14111 -0.14101 RFO step: Lambda0=3.079338806D-04 Lambda=-1.36066752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712629 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03944 0.00011 0.00000 0.00005 0.00005 2.03949 R2 2.04673 -0.00004 0.00000 -0.00008 -0.00008 2.04665 R3 2.56514 0.00474 0.00000 -0.00024 -0.00025 2.56489 R4 4.14840 -0.00220 0.00000 0.03241 0.03241 4.18081 R5 2.04595 0.00009 0.00000 0.00043 0.00043 2.04638 R6 2.67961 -0.00212 0.00000 0.00530 0.00530 2.68491 R7 2.04595 0.00009 0.00000 0.00043 0.00043 2.04638 R8 2.56514 0.00475 0.00000 -0.00025 -0.00025 2.56489 R9 2.03944 0.00011 0.00000 0.00004 0.00004 2.03949 R10 2.04673 -0.00004 0.00000 -0.00008 -0.00008 2.04665 R11 4.14784 -0.00220 0.00000 0.03287 0.03287 4.18070 R12 2.04138 0.00008 0.00000 0.00013 0.00013 2.04150 R13 2.04096 0.00003 0.00000 0.00020 0.00020 2.04116 R14 2.57122 0.00485 0.00000 -0.00163 -0.00163 2.56959 R15 2.04095 0.00003 0.00000 0.00020 0.00020 2.04116 R16 2.04137 0.00008 0.00000 0.00013 0.00013 2.04150 A1 1.99478 0.00000 0.00000 0.00068 0.00068 1.99546 A2 2.11373 -0.00026 0.00000 -0.00022 -0.00022 2.11351 A3 1.49156 0.00019 0.00000 -0.00700 -0.00700 1.48456 A4 2.09776 -0.00019 0.00000 0.00085 0.00084 2.09861 A5 1.81058 0.00002 0.00000 0.00216 0.00216 1.81274 A6 1.76854 0.00084 0.00000 0.00119 0.00118 1.76972 A7 2.08292 0.00021 0.00000 -0.00037 -0.00038 2.08254 A8 2.11191 -0.00026 0.00000 0.00229 0.00228 2.11419 A9 2.05964 -0.00001 0.00000 -0.00307 -0.00308 2.05657 A10 2.05965 -0.00001 0.00000 -0.00308 -0.00308 2.05657 A11 2.11184 -0.00026 0.00000 0.00234 0.00233 2.11418 A12 2.08294 0.00021 0.00000 -0.00039 -0.00040 2.08255 A13 2.11368 -0.00026 0.00000 -0.00018 -0.00018 2.11350 A14 2.09781 -0.00019 0.00000 0.00082 0.00082 2.09862 A15 1.76859 0.00083 0.00000 0.00114 0.00114 1.76973 A16 1.99477 0.00000 0.00000 0.00070 0.00070 1.99547 A17 1.49189 0.00018 0.00000 -0.00724 -0.00724 1.48465 A18 1.81026 0.00003 0.00000 0.00237 0.00237 1.81263 A19 1.56509 0.00051 0.00000 -0.00356 -0.00356 1.56153 A20 1.59831 0.00088 0.00000 0.00326 0.00326 1.60157 A21 1.90870 -0.00022 0.00000 -0.00057 -0.00057 1.90813 A22 2.00528 0.00008 0.00000 0.00085 0.00085 2.00613 A23 2.10020 -0.00029 0.00000 -0.00131 -0.00132 2.09888 A24 2.09767 -0.00026 0.00000 0.00088 0.00088 2.09855 A25 1.90883 -0.00024 0.00000 -0.00065 -0.00065 1.90818 A26 1.59797 0.00089 0.00000 0.00351 0.00351 1.60148 A27 1.56514 0.00052 0.00000 -0.00355 -0.00355 1.56159 A28 2.09772 -0.00026 0.00000 0.00083 0.00083 2.09855 A29 2.10016 -0.00029 0.00000 -0.00130 -0.00130 2.09886 A30 2.00533 0.00008 0.00000 0.00081 0.00081 2.00614 D1 -2.83412 0.00063 0.00000 -0.01182 -0.01183 -2.84595 D2 0.56771 0.00091 0.00000 -0.00622 -0.00621 0.56149 D3 -0.12719 -0.00058 0.00000 -0.00814 -0.00814 -0.13533 D4 -3.00855 -0.00031 0.00000 -0.00253 -0.00253 -3.01108 D5 1.85164 -0.00005 0.00000 -0.00418 -0.00418 1.84746 D6 -1.02971 0.00023 0.00000 0.00142 0.00143 -1.02829 D7 -1.21662 0.00013 0.00000 -0.00137 -0.00137 -1.21799 D8 2.92201 0.00008 0.00000 -0.00364 -0.00364 2.91837 D9 0.91667 -0.00001 0.00000 -0.00437 -0.00437 0.91230 D10 3.07831 0.00009 0.00000 -0.00049 -0.00048 3.07783 D11 0.93376 0.00004 0.00000 -0.00276 -0.00275 0.93100 D12 -1.07158 -0.00006 0.00000 -0.00349 -0.00348 -1.07507 D13 0.89246 -0.00007 0.00000 -0.00286 -0.00285 0.88961 D14 -1.25209 -0.00012 0.00000 -0.00513 -0.00513 -1.25722 D15 3.02575 -0.00022 0.00000 -0.00586 -0.00586 3.01990 D16 2.88462 -0.00024 0.00000 -0.00509 -0.00508 2.87954 D17 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D19 -2.88472 0.00024 0.00000 0.00513 0.00512 -2.87959 D20 -0.56781 -0.00090 0.00000 0.00631 0.00631 -0.56150 D21 3.00852 0.00031 0.00000 0.00253 0.00253 3.01105 D22 1.03002 -0.00024 0.00000 -0.00163 -0.00164 1.02839 D23 2.83413 -0.00063 0.00000 0.01182 0.01182 2.84595 D24 0.12727 0.00059 0.00000 0.00804 0.00804 0.13531 D25 -1.85122 0.00004 0.00000 0.00387 0.00387 -1.84735 D26 -3.02644 0.00023 0.00000 0.00642 0.00641 -3.02003 D27 1.25146 0.00012 0.00000 0.00564 0.00564 1.25710 D28 -0.89316 0.00008 0.00000 0.00341 0.00340 -0.88975 D29 -0.91734 0.00002 0.00000 0.00492 0.00492 -0.91242 D30 -2.92263 -0.00008 0.00000 0.00415 0.00415 -2.91848 D31 1.21594 -0.00013 0.00000 0.00191 0.00191 1.21785 D32 1.07096 0.00006 0.00000 0.00401 0.00401 1.07497 D33 -0.93433 -0.00004 0.00000 0.00324 0.00324 -0.93109 D34 -3.07895 -0.00009 0.00000 0.00100 0.00100 -3.07795 D35 0.00035 0.00000 0.00000 -0.00029 -0.00029 0.00007 D36 1.81129 0.00083 0.00000 0.00412 0.00412 1.81540 D37 -1.77049 -0.00036 0.00000 0.00521 0.00521 -1.76528 D38 1.77107 0.00036 0.00000 -0.00576 -0.00575 1.76532 D39 -2.70118 0.00119 0.00000 -0.00135 -0.00135 -2.70254 D40 0.00022 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D41 -1.81090 -0.00083 0.00000 -0.00445 -0.00445 -1.81535 D42 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D43 2.70144 -0.00119 0.00000 0.00105 0.00105 2.70249 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.027055 0.001800 NO RMS Displacement 0.007125 0.001200 NO Predicted change in Energy= 8.614740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682775 0.353485 -0.035491 2 1 0 -1.332852 0.733463 0.912111 3 1 0 -1.617184 -0.722853 -0.136337 4 6 0 -2.561745 1.058649 -0.792045 5 1 0 -3.103961 0.555177 -1.582732 6 6 0 -2.556422 2.479431 -0.791875 7 1 0 -3.094824 2.987145 -1.582455 8 6 0 -1.672208 3.177791 -0.035128 9 1 0 -1.325180 2.794957 0.912389 10 1 0 -1.598511 4.253629 -0.135714 11 6 0 0.257962 2.438462 -0.823958 12 1 0 0.772851 2.980833 -0.044337 13 1 0 0.127157 2.982981 -1.747582 14 6 0 0.252909 1.078703 -0.824072 15 1 0 0.118046 0.535325 -1.747784 16 1 0 0.763782 0.532404 -0.044551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079249 0.000000 3 H 1.083040 1.816851 0.000000 4 C 1.357283 2.126046 2.120354 0.000000 5 H 2.110546 3.064776 2.436376 1.082898 0.000000 6 C 2.419716 2.729303 3.400960 1.420792 2.151280 7 H 3.364989 3.795589 4.247208 2.151284 2.431985 8 C 2.824327 2.643325 3.902346 2.419703 3.364981 9 H 2.643319 2.061508 3.682401 2.729277 3.795564 10 H 3.902342 3.682401 4.976518 3.400954 4.247209 11 C 2.955550 2.907172 3.739373 3.139371 3.927471 12 H 3.596267 3.224818 4.408857 3.920891 4.824949 13 H 3.622343 3.777026 4.401369 3.441845 4.044939 14 C 2.212392 2.376586 2.686230 2.814908 3.481124 15 H 2.491580 3.036348 2.681566 2.892851 3.226293 16 H 2.453108 2.313331 2.693157 3.448886 4.162446 6 7 8 9 10 6 C 0.000000 7 H 1.082898 0.000000 8 C 1.357279 2.110546 0.000000 9 H 2.126036 3.064772 1.079250 0.000000 10 H 2.120358 2.436390 1.083040 1.816853 0.000000 11 C 2.814866 3.481027 2.212333 2.376621 2.686076 12 H 3.448808 4.162303 2.452997 2.313355 2.692902 13 H 2.892842 3.226212 2.491619 3.036459 2.681528 14 C 3.139335 3.927419 2.955450 2.907093 3.739218 15 H 3.441816 4.044910 3.622269 3.776951 4.401264 16 H 3.920863 4.824909 3.596139 3.224692 4.408657 11 12 13 14 15 11 C 0.000000 12 H 1.080317 0.000000 13 H 1.080135 1.821529 0.000000 14 C 1.359769 2.120478 2.120133 0.000000 15 H 2.120133 3.051395 2.447674 1.080135 0.000000 16 H 2.120469 2.448445 3.051383 1.080318 1.821534 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 -0.431606 -1.412126 0.494797 2 1 0 -0.113693 -1.030792 1.453074 3 1 0 -0.358972 -2.488235 0.396360 4 6 0 -1.288298 -0.710189 -0.289794 5 1 0 -1.803010 -1.215684 -1.097392 6 6 0 -1.288045 0.710603 -0.289780 7 1 0 -1.802550 1.216302 -1.097382 8 6 0 -0.431117 1.412201 0.494849 9 1 0 -0.113376 1.030716 1.453124 10 1 0 -0.358056 2.488283 0.396437 11 6 0 1.526044 0.679671 -0.231334 12 1 0 2.013660 1.223965 0.564316 13 1 0 1.423069 1.223613 -1.158812 14 6 0 1.525841 -0.680098 -0.231297 15 1 0 1.422689 -1.224060 -1.158743 16 1 0 2.013325 -1.224480 0.564375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262279 3.6430992 2.3620197 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5576823174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.80D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_F_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000017 0.001456 -0.000229 Ang= 0.17 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1192229. 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(RHF) = -230.036898139 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 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 0.001206689 0.000028565 -0.000033772 2 1 -0.000214541 -0.000049816 0.000125376 3 1 -0.000069203 0.000010246 0.000030240 4 6 -0.000453606 0.000831697 -0.000352969 5 1 -0.000090329 -0.000013009 0.000095869 6 6 -0.000464795 -0.000831963 -0.000354989 7 1 -0.000090790 0.000013284 0.000096516 8 6 0.001212908 -0.000028436 -0.000035973 9 1 -0.000212012 0.000051549 0.000124793 10 1 -0.000073839 -0.000009261 0.000032688 11 6 -0.000812291 0.001168350 0.000283838 12 1 0.000164311 -0.000026223 -0.000068377 13 1 0.000273729 -0.000058693 -0.000076521 14 6 -0.000814519 -0.001166368 0.000277699 15 1 0.000278836 0.000057470 -0.000077272 16 1 0.000159452 0.000022608 -0.000067146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212908 RMS 0.000447286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856827 RMS 0.000177145 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12605 0.00332 0.01346 0.01574 0.02064 Eigenvalues --- 0.02076 0.02847 0.03457 0.04217 0.04509 Eigenvalues --- 0.04540 0.04754 0.05683 0.06398 0.07228 Eigenvalues --- 0.07405 0.07486 0.07584 0.07917 0.08294 Eigenvalues --- 0.08746 0.09662 0.10042 0.15381 0.15535 Eigenvalues --- 0.17123 0.21186 0.22290 0.41766 0.46872 Eigenvalues --- 0.46887 0.47372 0.47624 0.47663 0.47844 Eigenvalues --- 0.48871 0.48904 0.49205 0.49256 0.59174 Eigenvalues --- 0.59852 0.64126 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D43 1 0.58127 0.58079 -0.18498 0.18415 0.16152 D39 R3 R8 D2 D20 1 -0.16088 -0.15355 -0.15342 -0.14037 0.14019 RFO step: Lambda0=1.256380824D-05 Lambda=-4.65300682D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174271 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 0.00002 0.00000 0.00000 0.00000 2.03949 R2 2.04665 -0.00002 0.00000 -0.00004 -0.00004 2.04661 R3 2.56489 0.00062 0.00000 -0.00065 -0.00065 2.56425 R4 4.18081 -0.00045 0.00000 0.00679 0.00679 4.18760 R5 2.04638 -0.00002 0.00000 -0.00002 -0.00002 2.04636 R6 2.68491 -0.00058 0.00000 0.00081 0.00081 2.68572 R7 2.04638 -0.00002 0.00000 -0.00002 -0.00002 2.04636 R8 2.56489 0.00063 0.00000 -0.00063 -0.00063 2.56425 R9 2.03949 0.00002 0.00000 0.00000 0.00000 2.03949 R10 2.04665 -0.00002 0.00000 -0.00004 -0.00004 2.04661 R11 4.18070 -0.00045 0.00000 0.00680 0.00680 4.18751 R12 2.04150 0.00002 0.00000 0.00001 0.00001 2.04152 R13 2.04116 0.00000 0.00000 0.00003 0.00003 2.04119 R14 2.56959 0.00086 0.00000 -0.00060 -0.00060 2.56899 R15 2.04116 0.00000 0.00000 0.00003 0.00003 2.04119 R16 2.04150 0.00002 0.00000 0.00001 0.00001 2.04152 A1 1.99546 0.00001 0.00000 0.00019 0.00019 1.99565 A2 2.11351 -0.00005 0.00000 0.00002 0.00002 2.11352 A3 1.48456 0.00005 0.00000 -0.00136 -0.00136 1.48320 A4 2.09861 -0.00006 0.00000 0.00004 0.00003 2.09864 A5 1.81274 -0.00002 0.00000 0.00033 0.00033 1.81307 A6 1.76972 0.00020 0.00000 0.00036 0.00036 1.77009 A7 2.08254 0.00003 0.00000 0.00027 0.00027 2.08281 A8 2.11419 -0.00005 0.00000 0.00035 0.00035 2.11454 A9 2.05657 0.00002 0.00000 0.00004 0.00004 2.05660 A10 2.05657 0.00002 0.00000 0.00003 0.00003 2.05661 A11 2.11418 -0.00005 0.00000 0.00035 0.00035 2.11453 A12 2.08255 0.00003 0.00000 0.00027 0.00027 2.08281 A13 2.11350 -0.00005 0.00000 0.00002 0.00002 2.11352 A14 2.09862 -0.00006 0.00000 0.00002 0.00002 2.09864 A15 1.76973 0.00019 0.00000 0.00035 0.00035 1.77008 A16 1.99547 0.00001 0.00000 0.00019 0.00019 1.99565 A17 1.48465 0.00005 0.00000 -0.00140 -0.00140 1.48325 A18 1.81263 -0.00001 0.00000 0.00042 0.00042 1.81304 A19 1.56153 0.00009 0.00000 -0.00122 -0.00122 1.56031 A20 1.60157 0.00019 0.00000 0.00045 0.00045 1.60202 A21 1.90813 -0.00009 0.00000 -0.00026 -0.00026 1.90787 A22 2.00613 0.00000 0.00000 0.00006 0.00006 2.00619 A23 2.09888 -0.00003 0.00000 0.00039 0.00039 2.09927 A24 2.09855 -0.00005 0.00000 -0.00002 -0.00002 2.09853 A25 1.90818 -0.00009 0.00000 -0.00030 -0.00030 1.90788 A26 1.60148 0.00020 0.00000 0.00048 0.00048 1.60195 A27 1.56159 0.00009 0.00000 -0.00126 -0.00126 1.56033 A28 2.09855 -0.00005 0.00000 -0.00001 -0.00001 2.09854 A29 2.09886 -0.00003 0.00000 0.00040 0.00040 2.09926 A30 2.00614 0.00000 0.00000 0.00006 0.00006 2.00620 D1 -2.84595 0.00021 0.00000 0.00160 0.00160 -2.84434 D2 0.56149 0.00018 0.00000 -0.00128 -0.00128 0.56021 D3 -0.13533 -0.00005 0.00000 0.00230 0.00230 -0.13303 D4 -3.01108 -0.00008 0.00000 -0.00058 -0.00058 -3.01166 D5 1.84746 0.00004 0.00000 0.00300 0.00300 1.85046 D6 -1.02829 0.00001 0.00000 0.00011 0.00011 -1.02817 D7 -1.21799 0.00003 0.00000 -0.00028 -0.00028 -1.21827 D8 2.91837 0.00002 0.00000 -0.00040 -0.00040 2.91797 D9 0.91230 0.00002 0.00000 -0.00042 -0.00042 0.91188 D10 3.07783 0.00001 0.00000 -0.00016 -0.00016 3.07767 D11 0.93100 0.00000 0.00000 -0.00028 -0.00028 0.93072 D12 -1.07507 -0.00001 0.00000 -0.00030 -0.00030 -1.07537 D13 0.88961 -0.00001 0.00000 -0.00051 -0.00051 0.88910 D14 -1.25722 -0.00002 0.00000 -0.00063 -0.00063 -1.25785 D15 3.01990 -0.00002 0.00000 -0.00065 -0.00065 3.01925 D16 2.87954 0.00003 0.00000 0.00290 0.00290 2.88244 D17 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D18 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D19 -2.87959 -0.00003 0.00000 -0.00284 -0.00284 -2.88244 D20 -0.56150 -0.00018 0.00000 0.00128 0.00128 -0.56022 D21 3.01105 0.00008 0.00000 0.00062 0.00062 3.01166 D22 1.02839 -0.00002 0.00000 -0.00017 -0.00017 1.02822 D23 2.84595 -0.00021 0.00000 -0.00160 -0.00160 2.84435 D24 0.13531 0.00006 0.00000 -0.00225 -0.00226 0.13305 D25 -1.84735 -0.00004 0.00000 -0.00304 -0.00304 -1.85039 D26 -3.02003 0.00002 0.00000 0.00060 0.00060 -3.01943 D27 1.25710 0.00002 0.00000 0.00057 0.00057 1.25767 D28 -0.88975 0.00001 0.00000 0.00047 0.00047 -0.88929 D29 -0.91242 -0.00001 0.00000 0.00037 0.00036 -0.91206 D30 -2.91848 -0.00002 0.00000 0.00034 0.00034 -2.91814 D31 1.21785 -0.00003 0.00000 0.00024 0.00024 1.21808 D32 1.07497 0.00001 0.00000 0.00024 0.00024 1.07521 D33 -0.93109 0.00000 0.00000 0.00021 0.00021 -0.93088 D34 -3.07795 0.00000 0.00000 0.00011 0.00011 -3.07784 D35 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D36 1.81540 0.00016 0.00000 0.00042 0.00043 1.81583 D37 -1.76528 -0.00004 0.00000 0.00161 0.00161 -1.76367 D38 1.76532 0.00004 0.00000 -0.00148 -0.00148 1.76384 D39 -2.70254 0.00020 0.00000 -0.00108 -0.00108 -2.70362 D40 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D41 -1.81535 -0.00016 0.00000 -0.00035 -0.00035 -1.81570 D42 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D43 2.70249 -0.00020 0.00000 0.00123 0.00123 2.70372 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.006715 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy= 3.956028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683978 0.353051 -0.035745 2 1 0 -1.333163 0.733234 0.911445 3 1 0 -1.619004 -0.723320 -0.136428 4 6 0 -2.562452 1.058445 -0.792047 5 1 0 -3.106823 0.554958 -1.581229 6 6 0 -2.557141 2.479656 -0.791855 7 1 0 -3.097725 2.987413 -1.580905 8 6 0 -1.673406 3.178252 -0.035367 9 1 0 -1.325450 2.795193 0.911720 10 1 0 -1.600385 4.254135 -0.135749 11 6 0 0.260556 2.438280 -0.824411 12 1 0 0.773691 2.981042 -0.043897 13 1 0 0.130627 2.982769 -1.748193 14 6 0 0.255524 1.078840 -0.824506 15 1 0 0.121600 0.535446 -1.748362 16 1 0 0.764574 0.532189 -0.044032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079250 0.000000 3 H 1.083020 1.816945 0.000000 4 C 1.356941 2.125747 2.120050 0.000000 5 H 2.110397 3.064487 2.436196 1.082889 0.000000 6 C 2.420034 2.729349 3.401285 1.421221 2.151680 7 H 3.365421 3.795631 4.247666 2.151681 2.432472 8 C 2.825221 2.643924 3.903259 2.420031 3.365419 9 H 2.643916 2.061974 3.683031 2.729339 3.795621 10 H 3.903261 3.683038 4.977489 3.401284 4.247668 11 C 2.958274 2.908663 3.741895 3.142350 3.931783 12 H 3.598130 3.225547 4.410878 3.922494 4.827801 13 H 3.625008 3.778461 4.403872 3.445274 4.050090 14 C 2.215984 2.378424 2.689812 2.818237 3.486039 15 H 2.495282 3.038096 2.685614 2.896929 3.232805 16 H 2.455111 2.313841 2.695605 3.450445 4.165479 6 7 8 9 10 6 C 0.000000 7 H 1.082889 0.000000 8 C 1.356944 2.110401 0.000000 9 H 2.125745 3.064488 1.079251 0.000000 10 H 2.120054 2.436203 1.083020 1.816946 0.000000 11 C 2.818188 3.485955 2.215932 2.378434 2.689737 12 H 3.450401 4.165369 2.455045 2.313900 2.695448 13 H 2.896860 3.232687 2.495300 3.038171 2.685656 14 C 3.142362 3.931803 2.958216 2.908579 3.741829 15 H 3.445361 4.050214 3.625027 3.778418 4.403907 16 H 3.922455 4.827780 3.597981 3.225345 4.410705 11 12 13 14 15 11 C 0.000000 12 H 1.080324 0.000000 13 H 1.080150 1.821581 0.000000 14 C 1.359449 2.120429 2.119845 0.000000 15 H 2.119852 3.051453 2.447340 1.080149 0.000000 16 H 2.120426 2.448869 3.051458 1.080323 1.821583 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 -0.433049 -1.412599 0.494465 2 1 0 -0.114690 -1.031023 1.452498 3 1 0 -0.360899 -2.488737 0.396212 4 6 0 -1.288968 -0.710512 -0.290242 5 1 0 -1.805481 -1.216080 -1.096631 6 6 0 -1.288853 0.710709 -0.290217 7 1 0 -1.805275 1.216392 -1.096592 8 6 0 -0.432806 1.412622 0.494512 9 1 0 -0.114515 1.030951 1.452531 10 1 0 -0.360478 2.488752 0.396306 11 6 0 1.528539 0.679630 -0.230887 12 1 0 2.013972 1.224357 0.565811 13 1 0 1.426810 1.223529 -1.158544 14 6 0 1.528475 -0.679820 -0.230821 15 1 0 1.426725 -1.223811 -1.158421 16 1 0 2.013802 -1.224512 0.565965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4251378 3.6351701 2.3581203 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4622020723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.80D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_F_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000256 -0.000043 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=1192229. 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(RHF) = -230.036893540 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 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 0.000220956 -0.000062491 0.000040401 2 1 -0.000001841 0.000000147 -0.000000174 3 1 -0.000032236 0.000000120 0.000018682 4 6 -0.000189175 0.000185442 -0.000043186 5 1 0.000034488 0.000004955 -0.000022926 6 6 -0.000189324 -0.000183669 -0.000042163 7 1 0.000033826 -0.000005104 -0.000022536 8 6 0.000219469 0.000061832 0.000038311 9 1 -0.000001049 0.000000237 -0.000000490 10 1 -0.000033079 0.000000193 0.000018868 11 6 -0.000113221 0.000224478 0.000027081 12 1 0.000026560 -0.000015128 -0.000002336 13 1 0.000056662 -0.000009017 -0.000015956 14 6 -0.000116565 -0.000225702 0.000026177 15 1 0.000055712 0.000009058 -0.000016047 16 1 0.000028819 0.000014649 -0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225702 RMS 0.000090786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182451 RMS 0.000038071 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10893 0.00332 0.01346 0.01464 0.02076 Eigenvalues --- 0.02395 0.02848 0.03457 0.03995 0.04509 Eigenvalues --- 0.04521 0.04754 0.05696 0.06398 0.07231 Eigenvalues --- 0.07405 0.07486 0.07603 0.07916 0.08274 Eigenvalues --- 0.08746 0.09669 0.10042 0.15384 0.15541 Eigenvalues --- 0.17125 0.21210 0.22290 0.41315 0.46872 Eigenvalues --- 0.46889 0.47372 0.47614 0.47663 0.47848 Eigenvalues --- 0.48871 0.48904 0.49205 0.49252 0.59185 Eigenvalues --- 0.59852 0.64033 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R14 D39 1 0.58969 0.58955 0.17454 -0.17097 -0.15647 D43 D2 D20 R8 R3 1 0.15632 -0.14433 0.14429 -0.13866 -0.13859 RFO step: Lambda0=2.944020886D-07 Lambda=-5.33930308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041145 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 0.00000 0.00000 -0.00001 -0.00001 2.03948 R2 2.04661 0.00000 0.00000 -0.00001 -0.00001 2.04660 R3 2.56425 0.00018 0.00000 0.00013 0.00013 2.56438 R4 4.18760 -0.00004 0.00000 0.00123 0.00123 4.18884 R5 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 R6 2.68572 -0.00010 0.00000 0.00002 0.00002 2.68574 R7 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 R8 2.56425 0.00018 0.00000 0.00012 0.00012 2.56437 R9 2.03949 0.00000 0.00000 -0.00001 -0.00001 2.03948 R10 2.04661 0.00000 0.00000 -0.00001 -0.00001 2.04660 R11 4.18751 -0.00004 0.00000 0.00136 0.00136 4.18886 R12 2.04152 0.00000 0.00000 0.00001 0.00001 2.04153 R13 2.04119 0.00000 0.00000 0.00002 0.00002 2.04121 R14 2.56899 0.00018 0.00000 0.00010 0.00010 2.56909 R15 2.04119 0.00000 0.00000 0.00002 0.00002 2.04121 R16 2.04152 0.00000 0.00000 0.00001 0.00001 2.04153 A1 1.99565 0.00000 0.00000 0.00005 0.00005 1.99571 A2 2.11352 -0.00001 0.00000 0.00002 0.00002 2.11354 A3 1.48320 -0.00001 0.00000 -0.00040 -0.00040 1.48279 A4 2.09864 -0.00001 0.00000 -0.00008 -0.00008 2.09856 A5 1.81307 0.00001 0.00000 0.00034 0.00034 1.81342 A6 1.77009 0.00003 0.00000 0.00007 0.00007 1.77016 A7 2.08281 0.00000 0.00000 -0.00016 -0.00016 2.08266 A8 2.11454 -0.00001 0.00000 0.00012 0.00012 2.11466 A9 2.05660 0.00001 0.00000 -0.00011 -0.00011 2.05649 A10 2.05661 0.00001 0.00000 -0.00012 -0.00012 2.05649 A11 2.11453 -0.00001 0.00000 0.00013 0.00013 2.11466 A12 2.08281 0.00000 0.00000 -0.00016 -0.00016 2.08266 A13 2.11352 0.00000 0.00000 0.00003 0.00003 2.11355 A14 2.09864 -0.00001 0.00000 -0.00008 -0.00008 2.09856 A15 1.77008 0.00003 0.00000 0.00008 0.00008 1.77016 A16 1.99565 0.00000 0.00000 0.00006 0.00006 1.99571 A17 1.48325 -0.00001 0.00000 -0.00047 -0.00047 1.48279 A18 1.81304 0.00001 0.00000 0.00037 0.00037 1.81341 A19 1.56031 0.00001 0.00000 -0.00023 -0.00023 1.56008 A20 1.60202 0.00004 0.00000 0.00045 0.00045 1.60247 A21 1.90787 -0.00001 0.00000 -0.00003 -0.00003 1.90784 A22 2.00619 0.00000 0.00000 0.00007 0.00007 2.00627 A23 2.09927 -0.00001 0.00000 -0.00023 -0.00023 2.09903 A24 2.09853 -0.00001 0.00000 0.00008 0.00008 2.09861 A25 1.90788 -0.00001 0.00000 -0.00004 -0.00004 1.90784 A26 1.60195 0.00004 0.00000 0.00052 0.00052 1.60247 A27 1.56033 0.00001 0.00000 -0.00024 -0.00024 1.56009 A28 2.09854 -0.00001 0.00000 0.00007 0.00007 2.09861 A29 2.09926 -0.00001 0.00000 -0.00023 -0.00023 2.09903 A30 2.00620 0.00000 0.00000 0.00007 0.00007 2.00627 D1 -2.84434 0.00000 0.00000 -0.00106 -0.00106 -2.84541 D2 0.56021 0.00001 0.00000 -0.00037 -0.00037 0.55985 D3 -0.13303 -0.00004 0.00000 -0.00108 -0.00108 -0.13410 D4 -3.01166 -0.00002 0.00000 -0.00038 -0.00038 -3.01204 D5 1.85046 -0.00001 0.00000 -0.00063 -0.00063 1.84982 D6 -1.02817 0.00001 0.00000 0.00006 0.00006 -1.02811 D7 -1.21827 0.00000 0.00000 0.00000 0.00000 -1.21827 D8 2.91797 0.00000 0.00000 -0.00029 -0.00029 2.91768 D9 0.91188 -0.00001 0.00000 -0.00036 -0.00036 0.91153 D10 3.07767 0.00000 0.00000 0.00003 0.00003 3.07770 D11 0.93072 0.00000 0.00000 -0.00026 -0.00026 0.93046 D12 -1.07537 -0.00001 0.00000 -0.00032 -0.00032 -1.07569 D13 0.88910 0.00000 0.00000 -0.00006 -0.00006 0.88904 D14 -1.25785 -0.00001 0.00000 -0.00035 -0.00035 -1.25819 D15 3.01925 -0.00001 0.00000 -0.00041 -0.00041 3.01884 D16 2.88244 -0.00002 0.00000 -0.00069 -0.00069 2.88175 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -2.88244 0.00002 0.00000 0.00068 0.00068 -2.88176 D20 -0.56022 -0.00001 0.00000 0.00038 0.00038 -0.55984 D21 3.01166 0.00002 0.00000 0.00036 0.00036 3.01203 D22 1.02822 -0.00001 0.00000 -0.00012 -0.00012 1.02811 D23 2.84435 0.00000 0.00000 0.00105 0.00105 2.84540 D24 0.13305 0.00004 0.00000 0.00103 0.00103 0.13409 D25 -1.85039 0.00001 0.00000 0.00055 0.00055 -1.84984 D26 -3.01943 0.00001 0.00000 0.00063 0.00063 -3.01880 D27 1.25767 0.00001 0.00000 0.00057 0.00057 1.25824 D28 -0.88929 0.00001 0.00000 0.00029 0.00029 -0.88900 D29 -0.91206 0.00001 0.00000 0.00058 0.00058 -0.91148 D30 -2.91814 0.00000 0.00000 0.00051 0.00051 -2.91763 D31 1.21808 0.00000 0.00000 0.00023 0.00023 1.21832 D32 1.07521 0.00001 0.00000 0.00053 0.00053 1.07574 D33 -0.93088 0.00000 0.00000 0.00047 0.00047 -0.93041 D34 -3.07784 0.00000 0.00000 0.00019 0.00019 -3.07765 D35 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D36 1.81583 0.00003 0.00000 0.00054 0.00054 1.81636 D37 -1.76367 0.00000 0.00000 0.00030 0.00030 -1.76336 D38 1.76384 0.00000 0.00000 -0.00054 -0.00054 1.76330 D39 -2.70362 0.00004 0.00000 0.00013 0.00013 -2.70350 D40 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D41 -1.81570 -0.00003 0.00000 -0.00071 -0.00071 -1.81641 D42 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D43 2.70372 -0.00004 0.00000 -0.00028 -0.00028 2.70344 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001744 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.197642D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0792 -DE/DX = 0.0 ! ! R2 R(1,3) 1.083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3569 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.216 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4212 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3569 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0793 -DE/DX = 0.0 ! ! R10 R(8,10) 1.083 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2159 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0803 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0801 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3594 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.096 -DE/DX = 0.0 ! ! A3 A(2,1,14) 84.981 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.2434 -DE/DX = 0.0 ! ! A5 A(3,1,14) 103.8815 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.4184 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.3364 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1542 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.8347 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.8348 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1537 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.3364 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.0956 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.2435 -DE/DX = 0.0 ! ! A15 A(6,8,11) 101.4181 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.3425 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.9842 -DE/DX = 0.0 ! ! A18 A(10,8,11) 103.8797 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.3992 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.7889 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.3128 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.9464 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.279 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.237 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.3135 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.7851 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.4003 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2377 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.2788 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9467 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -162.9689 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 32.0978 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -7.622 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.5553 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 106.0234 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -58.9099 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.8015 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.1874 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 52.2469 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.3373 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.3262 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -61.6142 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 50.9418 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -72.0693 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 172.9903 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 165.1514 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0006 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0005 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -165.1514 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -32.0985 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.5557 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 58.9127 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 162.9693 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 7.6234 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -106.0195 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -173.0006 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 72.0593 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -50.9524 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -52.2571 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.1972 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.791 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 61.6048 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.3354 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.3471 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0058 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 104.0392 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.0506 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 101.0604 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.9061 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.004 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -104.0317 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0018 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.9119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683978 0.353051 -0.035745 2 1 0 -1.333163 0.733234 0.911445 3 1 0 -1.619004 -0.723320 -0.136428 4 6 0 -2.562452 1.058445 -0.792047 5 1 0 -3.106823 0.554958 -1.581229 6 6 0 -2.557141 2.479656 -0.791855 7 1 0 -3.097725 2.987413 -1.580905 8 6 0 -1.673406 3.178252 -0.035367 9 1 0 -1.325450 2.795193 0.911720 10 1 0 -1.600385 4.254135 -0.135749 11 6 0 0.260556 2.438280 -0.824411 12 1 0 0.773691 2.981042 -0.043897 13 1 0 0.130627 2.982769 -1.748193 14 6 0 0.255524 1.078840 -0.824506 15 1 0 0.121600 0.535446 -1.748362 16 1 0 0.764574 0.532189 -0.044032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079250 0.000000 3 H 1.083020 1.816945 0.000000 4 C 1.356941 2.125747 2.120050 0.000000 5 H 2.110397 3.064487 2.436196 1.082889 0.000000 6 C 2.420034 2.729349 3.401285 1.421221 2.151680 7 H 3.365421 3.795631 4.247666 2.151681 2.432472 8 C 2.825221 2.643924 3.903259 2.420031 3.365419 9 H 2.643916 2.061974 3.683031 2.729339 3.795621 10 H 3.903261 3.683038 4.977489 3.401284 4.247668 11 C 2.958274 2.908663 3.741895 3.142350 3.931783 12 H 3.598130 3.225547 4.410878 3.922494 4.827801 13 H 3.625008 3.778461 4.403872 3.445274 4.050090 14 C 2.215984 2.378424 2.689812 2.818237 3.486039 15 H 2.495282 3.038096 2.685614 2.896929 3.232805 16 H 2.455111 2.313841 2.695605 3.450445 4.165479 6 7 8 9 10 6 C 0.000000 7 H 1.082889 0.000000 8 C 1.356944 2.110401 0.000000 9 H 2.125745 3.064488 1.079251 0.000000 10 H 2.120054 2.436203 1.083020 1.816946 0.000000 11 C 2.818188 3.485955 2.215932 2.378434 2.689737 12 H 3.450401 4.165369 2.455045 2.313900 2.695448 13 H 2.896860 3.232687 2.495300 3.038171 2.685656 14 C 3.142362 3.931803 2.958216 2.908579 3.741829 15 H 3.445361 4.050214 3.625027 3.778418 4.403907 16 H 3.922455 4.827780 3.597981 3.225345 4.410705 11 12 13 14 15 11 C 0.000000 12 H 1.080324 0.000000 13 H 1.080150 1.821581 0.000000 14 C 1.359449 2.120429 2.119845 0.000000 15 H 2.119852 3.051453 2.447340 1.080149 0.000000 16 H 2.120426 2.448869 3.051458 1.080323 1.821583 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 -0.433049 -1.412599 0.494465 2 1 0 -0.114690 -1.031023 1.452498 3 1 0 -0.360899 -2.488737 0.396212 4 6 0 -1.288968 -0.710512 -0.290242 5 1 0 -1.805481 -1.216080 -1.096631 6 6 0 -1.288853 0.710709 -0.290217 7 1 0 -1.805275 1.216392 -1.096592 8 6 0 -0.432806 1.412622 0.494512 9 1 0 -0.114515 1.030951 1.452531 10 1 0 -0.360478 2.488752 0.396306 11 6 0 1.528539 0.679630 -0.230887 12 1 0 2.013972 1.224357 0.565811 13 1 0 1.426810 1.223529 -1.158544 14 6 0 1.528475 -0.679820 -0.230821 15 1 0 1.426725 -1.223811 -1.158421 16 1 0 2.013802 -1.224512 0.565965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4251378 3.6351701 2.3581203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.02551 -11.02541 -11.01406 -11.01396 -11.01327 Alpha occ. eigenvalues -- -11.01272 -1.04476 -0.96602 -0.93138 -0.79714 Alpha occ. eigenvalues -- -0.74932 -0.67038 -0.63110 -0.59950 -0.54724 Alpha occ. eigenvalues -- -0.52296 -0.52147 -0.47299 -0.44783 -0.44104 Alpha occ. eigenvalues -- -0.43172 -0.25166 -0.24996 Alpha virt. eigenvalues -- 0.25629 0.28980 0.46313 0.60101 0.63651 Alpha virt. eigenvalues -- 0.65338 0.67145 0.71520 0.72962 0.75591 Alpha virt. eigenvalues -- 0.79489 0.83907 0.88593 0.92945 0.95064 Alpha virt. eigenvalues -- 1.02251 1.07140 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.02551 -11.02541 -11.01406 -11.01396 -11.01327 1 1 C 1S -0.68844 0.71387 -0.01621 0.01854 0.01278 2 2S -0.02513 0.02584 -0.00575 0.00620 -0.00095 3 2PX 0.00091 -0.00103 0.00211 -0.00210 -0.00098 4 2PY -0.00047 0.00008 -0.00172 0.00171 -0.00063 5 2PZ 0.00003 -0.00008 0.00187 -0.00194 0.00057 6 2 H 1S 0.00485 -0.00484 0.00010 -0.00025 -0.00020 7 3 H 1S 0.00472 -0.00500 0.00013 -0.00026 -0.00004 8 4 C 1S -0.01865 0.01630 0.70355 -0.69812 0.03660 9 2S 0.00458 -0.00475 0.02134 -0.03087 0.00107 10 2PX 0.00188 -0.00203 0.00109 -0.00137 -0.00005 11 2PY -0.00173 0.00166 -0.00307 -0.00320 -0.00021 12 2PZ 0.00183 -0.00196 0.00014 -0.00021 0.00005 13 5 H 1S 0.00000 -0.00010 -0.00485 0.00494 -0.00025 14 6 C 1S 0.01922 0.01560 0.69787 0.70380 0.03671 15 2S -0.00475 -0.00458 0.02109 0.03104 0.00108 16 2PX -0.00195 -0.00196 0.00108 0.00138 -0.00005 17 2PY -0.00178 -0.00160 0.00310 -0.00318 0.00021 18 2PZ -0.00190 -0.00190 0.00014 0.00021 0.00005 19 7 H 1S 0.00000 -0.00010 -0.00481 -0.00497 -0.00025 20 8 C 1S 0.71375 0.68856 -0.01605 -0.01867 0.01286 21 2S 0.02605 0.02491 -0.00570 -0.00625 -0.00096 22 2PX -0.00095 -0.00100 0.00209 0.00211 -0.00098 23 2PY -0.00047 -0.00006 0.00170 0.00173 0.00063 24 2PZ -0.00004 -0.00008 0.00185 0.00195 0.00057 25 9 H 1S -0.00502 -0.00466 0.00010 0.00025 -0.00020 26 10 H 1S -0.00489 -0.00483 0.00013 0.00027 -0.00004 27 11 C 1S -0.01246 -0.01296 -0.03633 -0.00512 0.70296 28 2S -0.00188 -0.00149 -0.00103 -0.00022 0.02039 29 2PX 0.00127 0.00106 0.00019 0.00007 0.00057 30 2PY -0.00031 -0.00054 0.00000 0.00014 0.00236 31 2PZ -0.00042 -0.00034 0.00010 0.00009 -0.00017 32 12 H 1S 0.00015 0.00018 0.00018 -0.00001 -0.00480 33 13 H 1S 0.00006 0.00008 0.00012 -0.00008 -0.00480 34 14 C 1S 0.01198 -0.01340 -0.03627 0.00476 0.69857 35 2S 0.00183 -0.00156 -0.00103 0.00021 0.02020 36 2PX -0.00123 0.00110 0.00019 -0.00007 0.00057 37 2PY -0.00029 0.00055 0.00000 0.00014 -0.00239 38 2PZ 0.00041 -0.00035 0.00010 -0.00009 -0.00016 39 15 H 1S -0.00005 0.00008 0.00012 0.00008 -0.00477 40 16 H 1S -0.00014 0.00018 0.00018 0.00001 -0.00477 6 7 8 9 10 O O O O O Eigenvalues -- -11.01272 -1.04476 -0.96602 -0.93138 -0.79714 1 1 C 1S 0.01260 -0.10169 0.02105 0.14498 -0.11362 2 2S -0.00089 0.26597 -0.05326 -0.39781 0.33446 3 2PX -0.00112 -0.04142 0.04492 0.04731 0.03492 4 2PY -0.00046 0.04810 -0.01282 -0.01389 -0.05202 5 2PZ 0.00048 -0.03691 0.01438 0.03404 0.07800 6 2 H 1S -0.00007 0.06494 -0.00402 -0.10255 0.16141 7 3 H 1S 0.00004 0.05303 -0.00964 -0.11617 0.14666 8 4 C 1S 0.00536 -0.13616 0.06090 0.09259 0.08757 9 2S 0.00021 0.34792 -0.16178 -0.24676 -0.25665 10 2PX 0.00006 0.04537 -0.00136 -0.06005 0.08440 11 2PY 0.00000 0.03522 -0.02290 0.11385 -0.13723 12 2PZ 0.00002 0.03148 -0.00756 -0.04724 0.10871 13 5 H 1S -0.00002 0.07153 -0.04104 -0.07312 -0.12480 14 6 C 1S -0.00523 -0.13616 0.06090 -0.09260 0.08757 15 2S -0.00021 0.34793 -0.16176 0.24676 -0.25666 16 2PX -0.00006 0.04537 -0.00135 0.06007 0.08442 17 2PY 0.00000 -0.03523 0.02291 0.11384 0.13721 18 2PZ -0.00002 0.03148 -0.00755 0.04724 0.10872 19 7 H 1S 0.00002 0.07153 -0.04103 0.07312 -0.12480 20 8 C 1S -0.01252 -0.10169 0.02104 -0.14498 -0.11362 21 2S 0.00088 0.26598 -0.05323 0.39782 0.33446 22 2PX 0.00111 -0.04143 0.04492 -0.04732 0.03493 23 2PY -0.00046 -0.04809 0.01281 -0.01388 0.05201 24 2PZ -0.00047 -0.03691 0.01437 -0.03404 0.07800 25 9 H 1S 0.00006 0.06494 -0.00401 0.10255 0.16141 26 10 H 1S -0.00004 0.05303 -0.00963 0.11617 0.14666 27 11 C 1S -0.69902 -0.05324 -0.16561 -0.02074 0.02460 28 2S -0.03089 0.13958 0.44276 0.06018 -0.06803 29 2PX -0.00068 -0.01238 0.01855 -0.01203 -0.02974 30 2PY 0.00414 -0.02602 -0.10059 0.02622 0.03750 31 2PZ 0.00021 0.00322 -0.00242 0.00397 0.02644 32 12 H 1S 0.00492 0.03212 0.11285 0.02470 -0.00579 33 13 H 1S 0.00492 0.03328 0.10907 0.02509 -0.02439 34 14 C 1S 0.70341 -0.05324 -0.16561 0.02076 0.02460 35 2S 0.03102 0.13958 0.44275 -0.06022 -0.06803 36 2PX 0.00069 -0.01237 0.01856 0.01203 -0.02974 37 2PY 0.00413 0.02603 0.10059 0.02620 -0.03750 38 2PZ -0.00021 0.00322 -0.00243 -0.00396 0.02644 39 15 H 1S -0.00495 0.03328 0.10906 -0.02510 -0.02439 40 16 H 1S -0.00495 0.03212 0.11285 -0.02471 -0.00579 11 12 13 14 15 O O O O O Eigenvalues -- -0.74932 -0.67038 -0.63110 -0.59950 -0.54724 1 1 C 1S 0.00664 0.06700 -0.01629 0.00622 0.00771 2 2S -0.01292 -0.21799 0.05425 -0.01536 -0.01147 3 2PX 0.08220 -0.10887 -0.01384 0.05696 0.18097 4 2PY -0.01503 0.08395 -0.25513 -0.06274 -0.04722 5 2PZ 0.03248 -0.18297 -0.10668 0.09574 0.27046 6 2 H 1S 0.02727 -0.19294 -0.13085 0.07168 0.23798 7 3 H 1S 0.00734 -0.13949 0.21801 0.03574 0.02125 8 4 C 1S 0.04353 -0.09343 0.00568 -0.00379 0.00770 9 2S -0.12764 0.29001 -0.01178 0.01575 -0.01825 10 2PX 0.00624 -0.03568 -0.09344 -0.12042 -0.17967 11 2PY 0.05942 -0.12362 -0.21066 0.02347 0.19800 12 2PZ -0.00419 -0.08373 -0.16380 -0.09796 -0.16146 13 5 H 1S -0.06590 0.21654 0.18676 0.09977 0.08938 14 6 C 1S -0.04353 0.09342 0.00568 -0.00380 0.00771 15 2S 0.12765 -0.29001 -0.01179 0.01577 -0.01825 16 2PX -0.00623 0.03566 -0.09340 -0.12043 -0.17970 17 2PY 0.05942 -0.12364 0.21068 -0.02344 -0.19796 18 2PZ 0.00420 0.08373 -0.16379 -0.09797 -0.16146 19 7 H 1S 0.06590 -0.21654 0.18675 0.09979 0.08938 20 8 C 1S -0.00664 -0.06700 -0.01629 0.00623 0.00771 21 2S 0.01292 0.21799 0.05426 -0.01537 -0.01146 22 2PX -0.08221 0.10888 -0.01380 0.05697 0.18097 23 2PY -0.01502 0.08392 0.25514 0.06273 0.04718 24 2PZ -0.03248 0.18298 -0.10667 0.09573 0.27046 25 9 H 1S -0.02726 0.19295 -0.13085 0.07167 0.23798 26 10 H 1S -0.00735 0.13948 0.21802 0.03574 0.02125 27 11 C 1S 0.12984 0.03780 -0.00239 0.00147 0.00663 28 2S -0.39549 -0.11859 0.00786 -0.00496 -0.01874 29 2PX -0.03081 -0.01822 0.00869 0.12202 -0.06137 30 2PY -0.18015 -0.05353 0.05065 0.02268 0.09017 31 2PZ 0.00468 0.02678 -0.07604 0.32937 -0.15151 32 12 H 1S -0.21253 -0.05170 -0.01620 0.24348 -0.07748 33 13 H 1S -0.20303 -0.08337 0.07493 -0.22098 0.14127 34 14 C 1S -0.12984 -0.03780 -0.00239 0.00147 0.00663 35 2S 0.39549 0.11859 0.00788 -0.00496 -0.01874 36 2PX 0.03079 0.01822 0.00868 0.12200 -0.06138 37 2PY -0.18015 -0.05353 -0.05067 -0.02265 -0.09018 38 2PZ -0.00466 -0.02675 -0.07604 0.32937 -0.15150 39 15 H 1S 0.20303 0.08335 0.07495 -0.22098 0.14127 40 16 H 1S 0.21253 0.05171 -0.01620 0.24348 -0.07749 16 17 18 19 20 O O O O O Eigenvalues -- -0.52296 -0.52147 -0.47299 -0.44783 -0.44104 1 1 C 1S -0.01427 -0.00518 0.02118 -0.00202 -0.00950 2 2S 0.04300 0.02010 -0.07024 -0.00286 0.02874 3 2PX -0.05547 0.00862 0.11085 -0.12411 -0.10997 4 2PY 0.38143 -0.02387 -0.02408 0.22650 -0.02269 5 2PZ 0.09643 0.06109 0.21176 0.10070 -0.20992 6 2 H 1S 0.18630 0.05747 0.17178 0.16722 -0.19438 7 3 H 1S -0.33507 0.01851 -0.02973 -0.25901 0.05559 8 4 C 1S -0.02596 0.00758 -0.01172 0.01217 0.00191 9 2S 0.08320 -0.02292 0.05279 -0.04337 -0.01797 10 2PX 0.09610 -0.06140 -0.18405 -0.09438 0.13552 11 2PY 0.00048 -0.05129 -0.00935 -0.39518 -0.01243 12 2PZ 0.14212 -0.05608 -0.18860 0.00614 0.14903 13 5 H 1S -0.09172 0.07329 0.25817 0.21475 -0.19064 14 6 C 1S 0.02594 0.00765 0.01173 0.01216 -0.00191 15 2S -0.08315 -0.02312 -0.05280 -0.04336 0.01796 16 2PX -0.09595 -0.06163 0.18405 -0.09437 -0.13541 17 2PY 0.00038 0.05130 -0.00937 0.39519 -0.01253 18 2PZ -0.14198 -0.05643 0.18858 0.00609 -0.14913 19 7 H 1S 0.09154 0.07352 -0.25815 0.21483 0.19059 20 8 C 1S 0.01428 -0.00514 -0.02118 -0.00201 0.00950 21 2S -0.04305 0.02000 0.07024 -0.00288 -0.02873 22 2PX 0.05551 0.00876 -0.11085 -0.12410 0.11009 23 2PY 0.38136 0.02478 -0.02406 -0.22649 -0.02267 24 2PZ -0.09656 0.06087 -0.21176 0.10079 0.20983 25 9 H 1S -0.18643 0.05703 -0.17177 0.16730 0.19433 26 10 H 1S 0.33502 0.01931 0.02972 -0.25903 -0.05551 27 11 C 1S 0.00371 -0.01704 -0.00162 0.00127 0.00127 28 2S -0.01440 0.03970 0.00695 -0.00606 -0.00496 29 2PX -0.00198 -0.09144 -0.08160 0.05859 -0.10166 30 2PY 0.00233 -0.47687 0.00298 0.05720 -0.00284 31 2PZ -0.03393 0.00872 -0.23516 -0.04716 -0.28550 32 12 H 1S -0.02788 -0.22204 -0.21772 0.01540 -0.27307 33 13 H 1S 0.02845 -0.18909 0.21813 0.05502 0.26573 34 14 C 1S -0.00367 -0.01705 0.00162 0.00127 -0.00127 35 2S 0.01431 0.03973 -0.00695 -0.00606 0.00496 36 2PX 0.00219 -0.09138 0.08156 0.05862 0.10153 37 2PY 0.00120 0.47689 0.00299 -0.05721 -0.00285 38 2PZ 0.03390 0.00876 0.23518 -0.04706 0.28556 39 15 H 1S -0.02800 -0.18918 -0.21813 0.05492 -0.26574 40 16 H 1S 0.02840 -0.22196 0.21773 0.01549 0.27308 21 22 23 24 25 O O O V V Eigenvalues -- -0.43172 -0.25166 -0.24996 0.25629 0.28980 1 1 C 1S 0.00339 -0.02014 -0.01580 -0.03360 0.00480 2 2S -0.02338 0.09414 0.04281 0.16607 0.01284 3 2PX -0.23931 0.43241 0.04819 0.54345 0.06066 4 2PY -0.13005 0.12758 0.02919 0.14693 -0.00638 5 2PZ 0.14463 -0.26132 0.00562 -0.31137 0.00198 6 2 H 1S -0.02626 0.00048 0.09799 -0.04595 -0.13463 7 3 H 1S 0.09535 -0.04712 0.00258 -0.03672 -0.02010 8 4 C 1S -0.01884 0.00746 0.00380 0.00387 -0.00998 9 2S 0.07225 -0.02701 -0.02347 -0.01293 0.05974 10 2PX -0.24121 0.22894 0.31281 -0.28874 -0.39836 11 2PY 0.06970 0.05489 0.03285 -0.05116 -0.01179 12 2PZ 0.27454 -0.23872 -0.24395 0.22523 0.29543 13 5 H 1S -0.08705 0.04324 0.00630 0.03875 -0.02428 14 6 C 1S -0.01884 -0.00744 0.00384 0.00387 0.00998 15 2S 0.07226 0.02688 -0.02363 -0.01291 -0.05975 16 2PX -0.24125 -0.22715 0.31410 -0.28883 0.39828 17 2PY -0.06967 0.05474 -0.03320 0.05120 -0.01183 18 2PZ 0.27451 0.23734 -0.24530 0.22531 -0.29536 19 7 H 1S -0.08701 -0.04320 0.00655 0.03874 0.02430 20 8 C 1S 0.00339 0.02005 -0.01592 -0.03360 -0.00481 21 2S -0.02338 -0.09390 0.04334 0.16607 -0.01279 22 2PX -0.23927 -0.43210 0.05062 0.54343 -0.06049 23 2PY 0.13008 0.12747 -0.02991 -0.14700 -0.00642 24 2PZ 0.14469 0.26135 0.00414 -0.31137 -0.00208 25 9 H 1S -0.02621 0.00007 0.09799 -0.04599 0.13462 26 10 H 1S 0.09534 0.04714 0.00232 -0.03673 0.02010 27 11 C 1S -0.00589 -0.00633 0.02090 0.01133 0.03744 28 2S 0.00391 0.00422 -0.09058 -0.02761 -0.19176 29 2PX 0.27616 0.18224 0.47973 0.23181 0.56564 30 2PY -0.07052 0.01595 -0.10402 -0.02758 -0.08175 31 2PZ -0.11152 -0.07384 -0.15855 -0.07924 -0.19156 32 12 H 1S 0.00524 0.05969 -0.00529 -0.07819 0.09447 33 13 H 1S 0.02732 0.07980 -0.01774 -0.06246 0.08290 34 14 C 1S -0.00589 0.00645 0.02086 0.01134 -0.03744 35 2S 0.00392 -0.00473 -0.09055 -0.02767 0.19174 36 2PX 0.27620 -0.17955 0.48077 0.23200 -0.56559 37 2PY 0.07048 0.01657 0.10387 0.02757 -0.08166 38 2PZ -0.11140 0.07295 -0.15894 -0.07929 0.19151 39 15 H 1S 0.02720 -0.07991 -0.01730 -0.06245 -0.08294 40 16 H 1S 0.00535 -0.05971 -0.00494 -0.07815 -0.09447 26 27 28 29 30 V V V V V Eigenvalues -- 0.46313 0.60101 0.63651 0.65338 0.67145 1 1 C 1S 0.02019 0.01077 0.00190 -0.12669 0.03184 2 2S -0.09487 -0.07507 -0.01011 0.80898 -0.20362 3 2PX -0.45718 0.05450 -0.02184 0.01986 -0.03498 4 2PY -0.12244 0.32095 0.01089 -0.09129 0.53514 5 2PZ 0.18731 0.27625 -0.02546 0.32973 0.24723 6 2 H 1S 0.07137 -0.34864 0.02750 -0.57996 -0.32357 7 3 H 1S -0.03241 0.39315 0.01423 -0.45824 0.65869 8 4 C 1S 0.03136 0.06542 -0.00019 0.01623 -0.02516 9 2S -0.18110 -0.40855 -0.00345 -0.08866 0.14787 10 2PX 0.39816 0.25820 -0.01240 -0.06734 0.15588 11 2PY -0.03578 0.18426 0.00699 0.06049 0.49502 12 2PZ -0.33420 0.33364 -0.02109 -0.15966 0.12177 13 5 H 1S 0.03868 0.70434 -0.02378 -0.05326 0.31277 14 6 C 1S -0.03136 0.06542 -0.00019 0.01624 0.02516 15 2S 0.18111 -0.40855 -0.00345 -0.08867 -0.14786 16 2PX -0.39817 0.25816 -0.01242 -0.06736 -0.15578 17 2PY -0.03572 -0.18431 -0.00695 -0.06046 0.49506 18 2PZ 0.33420 0.33364 -0.02109 -0.15966 -0.12174 19 7 H 1S -0.03868 0.70433 -0.02381 -0.05327 -0.31277 20 8 C 1S -0.02019 0.01077 0.00190 -0.12669 -0.03183 21 2S 0.09487 -0.07507 -0.01011 0.80898 0.20357 22 2PX 0.45718 0.05445 -0.02182 0.01987 0.03506 23 2PY -0.12251 -0.32098 -0.01085 0.09130 0.53514 24 2PZ -0.18734 0.27624 -0.02550 0.32972 -0.24723 25 9 H 1S -0.07136 -0.34864 0.02754 -0.57994 0.32361 26 10 H 1S 0.03241 0.39315 0.01420 -0.45827 -0.65866 27 11 C 1S 0.02943 -0.00391 -0.00040 -0.05965 0.00711 28 2S -0.14076 0.02594 0.00293 0.39381 -0.04093 29 2PX 0.43708 0.01203 0.22841 0.08293 0.01847 30 2PY -0.05720 0.02026 0.00331 0.23334 0.01177 31 2PZ -0.15200 0.01826 0.66908 -0.00671 -0.01491 32 12 H 1S 0.01156 -0.02957 -0.62614 -0.30699 0.00694 33 13 H 1S 0.02204 -0.00251 0.62225 -0.29087 0.00652 34 14 C 1S -0.02943 -0.00392 -0.00041 -0.05966 -0.00711 35 2S 0.14075 0.02596 0.00295 0.39386 0.04094 36 2PX -0.43708 0.01204 0.22834 0.08289 -0.01848 37 2PY -0.05714 -0.02026 -0.00328 -0.23337 0.01176 38 2PZ 0.15195 0.01827 0.66909 -0.00668 0.01486 39 15 H 1S -0.02207 -0.00252 0.62223 -0.29091 -0.00657 40 16 H 1S -0.01154 -0.02959 -0.62615 -0.30701 -0.00690 31 32 33 34 35 V V V V V Eigenvalues -- 0.71520 0.72962 0.75591 0.79489 0.83907 1 1 C 1S 0.08228 0.07507 0.09187 0.07235 -0.00236 2 2S -0.53187 -0.47013 -0.57861 -0.49088 0.03313 3 2PX 0.03066 -0.10462 0.04029 -0.15350 -0.05465 4 2PY 0.03903 0.07018 -0.02257 0.20359 0.70167 5 2PZ -0.12553 -0.16795 -0.00266 -0.44175 0.18890 6 2 H 1S 0.36194 0.34698 0.31799 0.60315 -0.32626 7 3 H 1S 0.25961 0.28769 0.26883 0.33873 0.58415 8 4 C 1S -0.06688 -0.01030 -0.13183 0.11215 -0.02009 9 2S 0.41538 0.05208 0.83943 -0.75316 0.13157 10 2PX -0.02325 0.02928 -0.03651 0.01217 -0.29799 11 2PY -0.04344 -0.02970 0.01084 -0.31341 -0.16885 12 2PZ -0.01556 0.02037 -0.19953 0.25439 -0.41058 13 5 H 1S -0.26694 -0.01841 -0.55489 0.36658 -0.48707 14 6 C 1S 0.06689 -0.01030 0.13182 -0.11215 -0.02009 15 2S -0.41541 0.05208 -0.83941 0.75318 0.13155 16 2PX 0.02325 0.02928 0.03651 -0.01222 -0.29797 17 2PY -0.04347 0.02968 0.01085 -0.31339 0.16893 18 2PZ 0.01556 0.02037 0.19954 -0.25441 -0.41058 19 7 H 1S 0.26697 -0.01840 0.55487 -0.36660 -0.48706 20 8 C 1S -0.08228 0.07508 -0.09187 -0.07235 -0.00236 21 2S 0.53188 -0.47018 0.57859 0.49085 0.03313 22 2PX -0.03067 -0.10465 -0.04029 0.15354 -0.05477 23 2PY 0.03903 -0.07018 -0.02257 0.20354 -0.70167 24 2PZ 0.12553 -0.16796 0.00266 0.44176 0.18886 25 9 H 1S -0.36195 0.34701 -0.31798 -0.60314 -0.32626 26 10 H 1S -0.25962 0.28773 -0.26881 -0.33871 0.58415 27 11 C 1S -0.12967 -0.11085 0.09883 0.04019 0.00846 28 2S 0.82485 0.72988 -0.62401 -0.25386 -0.05260 29 2PX 0.24885 0.09539 -0.09292 -0.03227 0.00319 30 2PY 0.12872 0.44443 -0.08041 -0.00809 -0.02356 31 2PZ -0.06708 -0.04978 0.04713 0.00712 -0.01433 32 12 H 1S -0.50925 -0.54158 0.35419 0.14488 0.05216 33 13 H 1S -0.49749 -0.56147 0.36513 0.13094 0.02262 34 14 C 1S 0.12967 -0.11086 -0.09883 -0.04019 0.00846 35 2S -0.82481 0.72991 0.62400 0.25389 -0.05264 36 2PX -0.24882 0.09535 0.09291 0.03227 0.00320 37 2PY 0.12873 -0.44442 -0.08042 -0.00810 0.02355 38 2PZ 0.06707 -0.04973 -0.04712 -0.00712 -0.01430 39 15 H 1S 0.49748 -0.56148 -0.36512 -0.13095 0.02265 40 16 H 1S 0.50920 -0.54160 -0.35418 -0.14490 0.05215 36 37 38 39 40 V V V V V Eigenvalues -- 0.88593 0.92945 0.95064 1.02251 1.07140 1 1 C 1S 0.08035 0.00112 -0.00868 -0.00860 0.07541 2 2S -0.56675 -0.00702 0.06668 0.07520 -0.57940 3 2PX 0.49824 0.00557 -0.02545 -0.22522 0.40830 4 2PY -0.24374 0.02107 -0.00302 -0.37049 -0.47582 5 2PZ 0.56061 0.01593 -0.01764 -0.43542 0.34970 6 2 H 1S -0.17952 -0.01386 -0.02603 0.42738 0.00881 7 3 H 1S 0.05648 0.01908 -0.01591 -0.30164 -0.12413 8 4 C 1S -0.11233 -0.00049 0.00457 -0.04026 -0.05613 9 2S 0.80631 0.00123 -0.02777 0.27801 0.43018 10 2PX 0.32671 -0.00892 -0.05851 -0.00297 0.63521 11 2PY -0.47855 -0.04857 0.01996 0.93854 -0.19670 12 2PZ 0.24309 -0.02585 -0.04106 0.14820 0.66844 13 5 H 1S -0.21189 -0.04002 -0.02559 0.28752 0.33180 14 6 C 1S -0.11233 0.00049 -0.00458 0.04027 0.05613 15 2S 0.80630 -0.00122 0.02782 -0.27804 -0.43015 16 2PX 0.32681 0.00892 0.05853 0.00311 -0.63523 17 2PY 0.47853 -0.04857 0.01998 0.93853 -0.19656 18 2PZ 0.24311 0.02587 0.04107 -0.14818 -0.66843 19 7 H 1S -0.21189 0.04003 0.02557 -0.28751 -0.33181 20 8 C 1S 0.08036 -0.00112 0.00868 0.00860 -0.07541 21 2S -0.56677 0.00703 -0.06670 -0.07518 0.57938 22 2PX 0.49830 -0.00555 0.02549 0.22513 -0.40837 23 2PY 0.24363 0.02110 -0.00301 -0.37055 -0.47572 24 2PZ 0.56063 -0.01593 0.01769 0.43537 -0.34970 25 9 H 1S -0.17953 0.01387 0.02600 -0.42737 -0.00882 26 10 H 1S 0.05649 -0.01911 0.01592 0.30163 0.12412 27 11 C 1S -0.00592 0.00271 0.10418 0.00406 0.01511 28 2S 0.03572 -0.02090 -0.76425 -0.02559 -0.10369 29 2PX -0.00396 -0.29863 0.06304 -0.01314 0.01920 30 2PY 0.01442 0.04507 1.12744 -0.01358 0.07058 31 2PZ 0.02023 -0.88604 0.01732 -0.05488 -0.01639 32 12 H 1S -0.04396 0.59995 -0.17171 0.05151 0.02888 33 13 H 1S -0.00070 -0.62221 -0.12265 -0.01490 0.00073 34 14 C 1S -0.00591 -0.00271 -0.10418 -0.00406 -0.01511 35 2S 0.03564 0.02090 0.76424 0.02560 0.10368 36 2PX -0.00397 0.29861 -0.06292 0.01314 -0.01920 37 2PY -0.01450 0.04513 1.12745 -0.01358 0.07058 38 2PZ 0.02022 0.88606 -0.01742 0.05488 0.01638 39 15 H 1S -0.00069 0.62221 0.12267 0.01490 -0.00073 40 16 H 1S -0.04395 -0.59996 0.17171 -0.05153 -0.02887 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07107 2 2S -0.21759 0.83066 3 2PX -0.00816 0.06782 0.70300 4 2PY -0.00290 0.00761 0.02808 0.63281 5 2PZ 0.00524 -0.02504 -0.06624 -0.01619 0.67673 6 2 H 1S -0.10897 0.27737 0.18234 0.22283 0.48028 7 3 H 1S -0.10621 0.26963 0.02814 -0.55964 -0.06409 8 4 C 1S 0.02600 -0.06652 0.07987 -0.05848 0.05968 9 2S -0.06529 0.08892 -0.21642 0.14542 -0.13656 10 2PX -0.09021 0.26250 0.21366 0.24647 -0.40988 11 2PY 0.05440 -0.12606 0.22815 -0.09899 0.09606 12 2PZ -0.05525 0.11953 -0.50188 0.06004 0.05121 13 5 H 1S 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-0.02177 33 13 H 1S -0.00356 0.01447 0.04044 0.01582 -0.02572 34 14 C 1S -0.00158 0.00721 -0.00949 -0.00448 0.00936 35 2S 0.00727 -0.03594 0.03257 0.01604 -0.03875 36 2PX 0.01606 -0.06305 -0.26747 -0.07625 0.15338 37 2PY -0.00133 0.01024 -0.03086 -0.01909 0.02482 38 2PZ -0.00340 0.01191 0.08933 0.02331 -0.08391 39 15 H 1S 0.00917 -0.03290 -0.04540 -0.00567 0.04713 40 16 H 1S 0.01274 -0.04798 -0.04871 -0.01169 -0.00694 6 7 8 9 10 6 2 H 1S 0.60254 7 3 H 1S -0.15507 0.60342 8 4 C 1S 0.02354 0.02601 2.07002 9 2S -0.07730 -0.08846 -0.20839 0.79100 10 2PX -0.06325 -0.06109 0.01024 -0.05805 0.70444 11 2PY 0.00732 0.10099 0.00187 -0.00046 0.03166 12 2PZ -0.10360 -0.01472 -0.00602 0.01553 -0.10644 13 5 H 1S 0.11987 -0.08451 -0.10879 0.28224 -0.26116 14 6 C 1S 0.01323 -0.01994 0.02278 -0.06079 0.00786 15 2S -0.05312 0.07897 -0.06079 0.09890 -0.03172 16 2PX 0.04387 0.01056 0.00788 -0.03176 0.23094 17 2PY 0.05149 -0.09576 0.10786 -0.29214 0.01035 18 2PZ -0.04740 0.00665 -0.00766 0.04145 -0.18670 19 7 H 1S 0.00690 -0.03733 0.02735 -0.10724 0.04297 20 8 C 1S 0.00407 -0.00646 -0.00485 0.01629 0.00404 21 2S -0.01367 0.02468 0.01529 -0.04349 -0.03318 22 2PX -0.01197 0.03174 -0.01106 0.03200 -0.02436 23 2PY 0.00193 -0.01854 -0.02029 0.08282 0.01275 24 2PZ -0.03090 0.00056 -0.00308 0.00557 0.04231 25 9 H 1S 0.00044 0.00214 0.01323 -0.05312 0.04386 26 10 H 1S 0.00214 -0.00246 -0.01994 0.07897 0.01058 27 11 C 1S 0.00611 -0.00378 -0.00095 0.00236 0.01521 28 2S -0.02370 0.01505 0.00300 -0.00659 -0.06430 29 2PX 0.08199 0.00604 -0.00504 0.01112 0.23983 30 2PY -0.00144 -0.02092 -0.00156 0.00496 -0.02207 31 2PZ -0.02940 -0.00162 0.00098 -0.00168 -0.07695 32 12 H 1S 0.00631 -0.00744 -0.00037 0.00058 0.01856 33 13 H 1S 0.00154 -0.00880 0.00011 0.00019 0.00976 34 14 C 1S 0.01203 0.00747 -0.00119 0.00304 0.01514 35 2S -0.04531 -0.02794 0.00390 -0.00805 -0.04763 36 2PX 0.04481 0.03536 -0.01039 0.03477 0.06589 37 2PY 0.01794 0.02688 -0.00024 -0.00130 0.03067 38 2PZ -0.04267 -0.00878 -0.00127 0.00611 -0.01073 39 15 H 1S 0.00524 -0.01792 0.00343 -0.00978 -0.05813 40 16 H 1S -0.04205 -0.01022 -0.00479 0.01857 -0.03355 11 12 13 14 15 11 2PY 0.60904 12 2PZ -0.02046 0.71533 13 5 H 1S -0.25986 -0.41779 0.60842 14 6 C 1S -0.10786 -0.00767 0.02735 2.07002 15 2S 0.29215 0.04146 -0.10724 -0.20839 0.79100 16 2PX -0.01046 -0.18671 0.04298 0.01024 -0.05805 17 2PY -0.46889 -0.01297 0.11294 -0.00187 0.00047 18 2PZ 0.01298 0.13977 0.04145 -0.00602 0.01553 19 7 H 1S -0.11295 0.04145 -0.07098 -0.10879 0.28224 20 8 C 1S 0.02000 0.01057 -0.01636 0.02600 -0.06529 21 2S -0.07160 -0.03371 0.06192 -0.06652 0.08892 22 2PX 0.03721 0.06428 -0.07135 0.07989 -0.21645 23 2PY 0.07817 0.01467 -0.04369 0.05846 -0.14537 24 2PZ 0.03687 -0.02185 -0.03178 0.05968 -0.13656 25 9 H 1S -0.05150 -0.04740 0.00690 0.02354 -0.07730 26 10 H 1S 0.09576 0.00665 -0.03733 0.02601 -0.08846 27 11 C 1S 0.00271 -0.00899 -0.00051 -0.00119 0.00304 28 2S -0.01096 0.04084 0.00105 0.00390 -0.00806 29 2PX 0.03945 -0.16856 0.00116 -0.01039 0.03477 30 2PY -0.00548 0.02318 0.00067 0.00024 0.00130 31 2PZ -0.01080 0.05417 0.00040 -0.00127 0.00611 32 12 H 1S 0.00779 -0.01535 0.00253 -0.00479 0.01858 33 13 H 1S -0.00310 -0.00598 0.00196 0.00343 -0.00978 34 14 C 1S 0.00124 -0.00810 0.00004 -0.00095 0.00236 35 2S -0.00398 0.02650 0.00014 0.00300 -0.00658 36 2PX -0.00453 -0.00501 -0.01995 -0.00504 0.01112 37 2PY 0.00467 -0.02559 0.00020 0.00156 -0.00496 38 2PZ -0.00740 0.00622 0.00502 0.00098 -0.00168 39 15 H 1S -0.00361 0.03351 0.00189 0.00011 0.00019 40 16 H 1S -0.01334 0.03986 -0.00550 -0.00037 0.00058 16 17 18 19 20 16 2PX 0.70443 17 2PY -0.03167 0.60904 18 2PZ -0.10645 0.02047 0.71533 19 7 H 1S -0.26111 0.25992 -0.41778 0.60842 20 8 C 1S -0.09022 -0.05439 -0.05525 0.02877 2.07107 21 2S 0.26253 0.12601 0.11953 -0.10097 -0.21759 22 2PX 0.21357 -0.22819 -0.50190 0.09225 -0.00816 23 2PY -0.24651 -0.09890 -0.05996 0.00084 0.00290 24 2PZ -0.40990 -0.09600 0.05121 0.08933 0.00524 25 9 H 1S -0.06325 -0.00731 -0.10360 0.11987 -0.10897 26 10 H 1S -0.06111 -0.10098 -0.01472 -0.08451 -0.10621 27 11 C 1S 0.01514 -0.00125 -0.00810 0.00005 -0.00158 28 2S -0.04764 0.00399 0.02651 0.00014 0.00727 29 2PX 0.06589 0.00452 -0.00501 -0.01995 0.01606 30 2PY -0.03068 0.00467 0.02559 -0.00020 0.00133 31 2PZ -0.01073 0.00740 0.00622 0.00502 -0.00341 32 12 H 1S -0.03356 0.01335 0.03987 -0.00549 0.01274 33 13 H 1S -0.05813 0.00362 0.03350 0.00189 0.00917 34 14 C 1S 0.01521 -0.00271 -0.00899 -0.00051 -0.00125 35 2S -0.06430 0.01097 0.04084 0.00105 0.00477 36 2PX 0.23985 -0.03949 -0.16858 0.00116 -0.01762 37 2PY 0.02204 -0.00548 -0.02315 -0.00067 0.00260 38 2PZ -0.07694 0.01081 0.05417 0.00040 0.00613 39 15 H 1S 0.00977 0.00310 -0.00599 0.00196 -0.00356 40 16 H 1S 0.01856 -0.00779 -0.01535 0.00253 -0.00384 21 22 23 24 25 21 2S 0.83067 22 2PX 0.06782 0.70299 23 2PY -0.00762 -0.02809 0.63282 24 2PZ -0.02504 -0.06623 0.01620 0.67672 25 9 H 1S 0.27737 0.18231 -0.22288 0.48028 0.60254 26 10 H 1S 0.26963 0.02823 0.55964 -0.06407 -0.15507 27 11 C 1S 0.00721 -0.00949 0.00448 0.00936 0.01203 28 2S -0.03595 0.03257 -0.01604 -0.03875 -0.04531 29 2PX -0.06305 -0.26744 0.07628 0.15337 0.04481 30 2PY -0.01023 0.03090 -0.01911 -0.02484 -0.01794 31 2PZ 0.01191 0.08934 -0.02333 -0.08392 -0.04267 32 12 H 1S -0.04799 -0.04871 0.01169 -0.00693 -0.04206 33 13 H 1S -0.03290 -0.04540 0.00568 0.04714 0.00525 34 14 C 1S 0.00300 0.00279 -0.00524 0.00011 0.00611 35 2S -0.01092 -0.01811 0.02312 0.00463 -0.02371 36 2PX 0.05236 0.04986 -0.02630 -0.01264 0.08200 37 2PY -0.00932 -0.03020 0.02146 0.01688 0.00143 38 2PZ -0.01812 -0.01802 0.00883 0.00178 -0.02940 39 15 H 1S 0.01447 0.04045 -0.01584 -0.02572 0.00154 40 16 H 1S 0.01612 0.04169 -0.01560 -0.02177 0.00631 26 27 28 29 30 26 10 H 1S 0.60342 27 11 C 1S 0.00747 2.06981 28 2S -0.02794 -0.21270 0.81239 29 2PX 0.03535 0.00377 -0.04569 0.77989 30 2PY -0.02689 -0.00273 0.03381 -0.03650 0.61239 31 2PZ -0.00878 -0.00136 0.01581 -0.05664 0.01058 32 12 H 1S -0.01023 -0.10872 0.27693 0.23991 0.26996 33 13 H 1S -0.01792 -0.10902 0.27815 -0.07191 0.26990 34 14 C 1S -0.00378 0.02716 -0.07089 0.02431 0.11312 35 2S 0.01506 -0.07089 0.11093 -0.10336 -0.28271 36 2PX 0.00605 0.02430 -0.10335 0.57538 -0.07331 37 2PY 0.02092 -0.11312 0.28272 0.07319 -0.46715 38 2PZ -0.00162 -0.00838 0.03519 -0.19386 0.02386 39 15 H 1S -0.00881 0.02664 -0.08862 0.01983 0.09809 40 16 H 1S -0.00743 0.02730 -0.09120 -0.01431 0.09886 31 32 33 34 35 31 2PZ 0.64396 32 12 H 1S 0.42772 0.60752 33 13 H 1S -0.48453 -0.15467 0.60413 34 14 C 1S -0.00840 0.02730 0.02664 2.06981 35 2S 0.03522 -0.09119 -0.08862 -0.21270 0.81238 36 2PX -0.19388 -0.01432 0.01982 0.00377 -0.04569 37 2PY -0.02378 -0.09887 -0.09808 0.00273 -0.03380 38 2PZ 0.06746 -0.06614 0.06377 -0.00136 0.01581 39 15 H 1S 0.06376 0.11725 -0.09265 -0.10902 0.27816 40 16 H 1S -0.06615 -0.09172 0.11726 -0.10872 0.27693 36 37 38 39 40 36 2PX 0.77991 37 2PY 0.03648 0.61238 38 2PZ -0.05664 -0.01057 0.64396 39 15 H 1S -0.07193 -0.26995 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0.00003 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S -0.00050 0.00004 0.00000 -0.00007 -0.00109 29 2PX -0.00149 -0.00001 0.00000 -0.00019 -0.00573 30 2PY 0.00003 0.00009 0.00000 -0.00004 0.00030 31 2PZ -0.00055 0.00000 0.00000 0.00000 0.00005 32 12 H 1S 0.00007 0.00000 0.00000 0.00000 0.00005 33 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00008 34 14 C 1S 0.00004 0.00001 0.00000 0.00000 0.00002 35 2S -0.00290 -0.00095 0.00000 -0.00020 -0.00190 36 2PX -0.00269 -0.00123 0.00001 -0.00139 -0.00394 37 2PY -0.00023 -0.00089 0.00000 0.00000 -0.00002 38 2PZ -0.00262 -0.00010 0.00000 -0.00001 0.00002 39 15 H 1S 0.00009 -0.00062 0.00000 -0.00021 -0.00179 40 16 H 1S -0.00293 -0.00035 0.00000 0.00011 -0.00031 11 12 13 14 15 11 2PY 0.60904 12 2PZ 0.00000 0.71533 13 5 H 1S 0.05698 0.14613 0.60842 14 6 C 1S -0.00638 0.00000 0.00015 2.07002 15 2S 0.11107 0.00000 -0.01051 -0.05176 0.79100 16 2PX 0.00000 0.00000 -0.00130 0.00000 0.00000 17 2PY 0.15329 0.00000 -0.01278 0.00000 0.00000 18 2PZ 0.00000 0.02865 -0.00196 0.00000 0.00000 19 7 H 1S -0.01278 -0.00196 -0.00398 -0.00689 0.13967 20 8 C 1S 0.00007 0.00001 0.00000 0.00000 -0.00271 21 2S -0.00562 -0.00098 0.00045 -0.00277 0.03437 22 2PX -0.00168 -0.00107 0.00035 -0.00347 0.05508 23 2PY -0.00676 -0.00061 0.00041 -0.00208 0.03033 24 2PZ -0.00153 -0.00022 0.00018 -0.00238 0.03185 25 9 H 1S -0.00150 -0.00139 0.00002 0.00014 -0.00794 26 10 H 1S 0.00099 0.00001 -0.00003 0.00015 -0.00918 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S -0.00009 0.00001 0.00000 0.00000 -0.00020 29 2PX -0.00054 0.00010 0.00000 0.00001 -0.00139 30 2PY 0.00002 -0.00001 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00021 0.00000 0.00000 -0.00001 32 12 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00011 33 13 H 1S -0.00002 0.00001 0.00000 0.00000 -0.00021 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00002 0.00000 0.00000 -0.00007 36 2PX 0.00000 0.00001 0.00017 0.00000 -0.00019 37 2PY 0.00004 0.00000 0.00000 0.00000 -0.00004 38 2PZ 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0.00000 0.00000 0.00000 0.00000 35 2S -0.00109 -0.00009 0.00001 0.00000 0.00000 36 2PX -0.00573 -0.00054 0.00010 0.00000 0.00001 37 2PY 0.00030 0.00002 -0.00001 0.00000 0.00000 38 2PZ 0.00005 0.00000 0.00021 0.00000 0.00000 39 15 H 1S 0.00008 -0.00002 0.00001 0.00000 0.00000 40 16 H 1S 0.00005 0.00001 -0.00001 0.00000 0.00000 21 22 23 24 25 21 2S 0.83067 22 2PX 0.00000 0.70299 23 2PY 0.00000 0.00000 0.63282 24 2PZ 0.00000 0.00000 0.00000 0.67672 25 9 H 1S 0.13784 0.02532 0.03712 0.20077 0.60254 26 10 H 1S 0.13341 0.00089 0.26117 0.00273 -0.02478 27 11 C 1S 0.00003 -0.00007 -0.00001 -0.00002 0.00004 28 2S -0.00332 0.00372 0.00068 0.00164 -0.00290 29 2PX 0.00720 0.03155 0.00452 0.00900 -0.00269 30 2PY -0.00044 0.00183 -0.00035 0.00054 -0.00023 31 2PZ 0.00050 0.00524 0.00051 -0.00159 -0.00262 32 12 H 1S -0.00264 -0.00369 -0.00007 -0.00002 -0.00293 33 13 H 1S -0.00167 -0.00239 -0.00003 -0.00221 0.00009 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S -0.00019 -0.00035 -0.00048 -0.00003 -0.00050 36 2PX -0.00101 -0.00081 -0.00064 -0.00011 -0.00149 37 2PY -0.00019 -0.00074 -0.00042 -0.00015 0.00003 38 2PZ -0.00013 -0.00015 -0.00008 0.00001 -0.00055 39 15 H 1S 0.00005 0.00013 0.00007 0.00008 0.00000 40 16 H 1S 0.00006 0.00020 0.00008 0.00000 0.00007 26 27 28 29 30 26 10 H 1S 0.60342 27 11 C 1S 0.00001 2.06981 28 2S -0.00095 -0.05283 0.81239 29 2PX -0.00123 0.00000 0.00000 0.77989 30 2PY -0.00089 0.00000 0.00000 0.00000 0.61239 31 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 32 12 H 1S -0.00035 -0.00693 0.13745 0.05073 0.06406 33 13 H 1S -0.00062 -0.00695 0.13808 0.00319 0.06396 34 14 C 1S 0.00000 0.00000 -0.00293 0.00000 -0.00775 35 2S 0.00004 -0.00293 0.04274 0.00000 0.11377 36 2PX -0.00001 0.00000 0.00000 0.13186 0.00000 37 2PY 0.00009 -0.00775 0.11378 0.00000 0.15347 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S -0.00001 0.00016 -0.00920 -0.00013 -0.01170 40 16 H 1S 0.00000 0.00016 -0.00946 -0.00043 -0.01178 31 32 33 34 35 31 2PZ 0.64396 32 12 H 1S 0.14843 0.60752 33 13 H 1S 0.19584 -0.02454 0.60413 34 14 C 1S 0.00000 0.00016 0.00016 2.06981 35 2S 0.00000 -0.00946 -0.00920 -0.05283 0.81238 36 2PX 0.00000 -0.00044 -0.00013 0.00000 0.00000 37 2PY 0.00000 -0.01178 -0.01170 0.00000 0.00000 38 2PZ 0.01546 -0.00330 -0.00371 0.00000 0.00000 39 15 H 1S -0.00371 0.00192 -0.00506 -0.00695 0.13809 40 16 H 1S -0.00330 -0.00500 0.00192 -0.00693 0.13745 36 37 38 39 40 36 2PX 0.77991 37 2PY 0.00000 0.61238 38 2PZ 0.00000 0.00000 0.64396 39 15 H 1S 0.00319 0.06398 0.19582 0.60413 40 16 H 1S 0.05071 0.06405 0.14846 -0.02454 0.60752 Gross orbital populations: 1 1 1 C 1S 1.99286 2 2S 1.17392 3 2PX 0.94692 4 2PY 0.99093 5 2PZ 1.00531 6 2 H 1S 0.93149 7 3 H 1S 0.93854 8 4 C 1S 1.99272 9 2S 1.13069 10 2PX 0.97797 11 2PY 0.95730 12 2PZ 1.01250 13 5 H 1S 0.94350 14 6 C 1S 1.99272 15 2S 1.13069 16 2PX 0.97796 17 2PY 0.95731 18 2PZ 1.01250 19 7 H 1S 0.94350 20 8 C 1S 1.99286 21 2S 1.17393 22 2PX 0.94691 23 2PY 0.99093 24 2PZ 1.00530 25 9 H 1S 0.93149 26 10 H 1S 0.93854 27 11 C 1S 1.99275 28 2S 1.16410 29 2PX 0.99780 30 2PY 0.97581 31 2PZ 0.99804 32 12 H 1S 0.93953 33 13 H 1S 0.93732 34 14 C 1S 1.99275 35 2S 1.16410 36 2PX 0.99780 37 2PY 0.97580 38 2PZ 0.99804 39 15 H 1S 0.93732 40 16 H 1S 0.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806190 0.394097 0.391468 0.545513 -0.027667 -0.031055 2 H 0.394097 0.602540 -0.024782 -0.023727 0.001909 -0.003673 3 H 0.391468 -0.024782 0.603420 -0.024460 -0.004712 0.001558 4 C 0.545513 -0.023727 -0.024460 4.786313 0.394403 0.469329 5 H -0.027667 0.001909 -0.004712 0.394403 0.608418 -0.026405 6 C -0.031055 -0.003673 0.001558 0.469329 -0.026405 4.786318 7 H 0.001381 0.000020 -0.000035 -0.026405 -0.003985 0.394403 8 C -0.012450 -0.001283 0.000105 -0.031056 0.001381 0.545510 9 H -0.001283 0.000048 0.000008 -0.003673 0.000020 -0.023727 10 H 0.000105 0.000008 0.000000 0.001558 -0.000035 -0.024460 11 C -0.005456 -0.002502 0.000111 -0.007063 -0.000002 -0.007275 12 H 0.000336 0.000071 -0.000004 0.000050 0.000000 -0.000090 13 H 0.000338 0.000005 -0.000005 0.000075 0.000003 -0.002309 14 C 0.061081 -0.008402 -0.003161 -0.007274 0.000161 -0.007063 15 H -0.006282 0.000088 -0.000621 -0.002309 0.000021 0.000075 16 H -0.006380 -0.002928 -0.000347 -0.000090 -0.000006 0.000050 7 8 9 10 11 12 1 C 0.001381 -0.012450 -0.001283 0.000105 -0.005456 0.000336 2 H 0.000020 -0.001283 0.000048 0.000008 -0.002502 0.000071 3 H -0.000035 0.000105 0.000008 0.000000 0.000111 -0.000004 4 C -0.026405 -0.031056 -0.003673 0.001558 -0.007063 0.000050 5 H -0.003985 0.001381 0.000020 -0.000035 -0.000002 0.000000 6 C 0.394403 0.545510 -0.023727 -0.024460 -0.007275 -0.000090 7 H 0.608417 -0.027667 0.001909 -0.004712 0.000161 -0.000006 8 C -0.027667 4.806185 0.394097 0.391468 0.061087 -0.006381 9 H 0.001909 0.394097 0.602541 -0.024782 -0.008402 -0.002928 10 H -0.004712 0.391468 -0.024782 0.603419 -0.003162 -0.000348 11 C 0.000161 0.061087 -0.008402 -0.003162 4.812783 0.393742 12 H -0.000006 -0.006381 -0.002928 -0.000348 0.393742 0.607518 13 H 0.000021 -0.006282 0.000088 -0.000621 0.394131 -0.024540 14 C -0.000002 -0.005458 -0.002503 0.000111 0.549731 -0.024814 15 H 0.000003 0.000338 0.000005 -0.000005 -0.024576 0.001920 16 H 0.000000 0.000336 0.000071 -0.000004 -0.024814 -0.004996 13 14 15 16 1 C 0.000338 0.061081 -0.006282 -0.006380 2 H 0.000005 -0.008402 0.000088 -0.002928 3 H -0.000005 -0.003161 -0.000621 -0.000347 4 C 0.000075 -0.007274 -0.002309 -0.000090 5 H 0.000003 0.000161 0.000021 -0.000006 6 C -0.002309 -0.007063 0.000075 0.000050 7 H 0.000021 -0.000002 0.000003 0.000000 8 C -0.006282 -0.005458 0.000338 0.000336 9 H 0.000088 -0.002503 0.000005 0.000071 10 H -0.000621 0.000111 -0.000005 -0.000004 11 C 0.394131 0.549731 -0.024576 -0.024814 12 H -0.024540 -0.024814 0.001920 -0.004996 13 H 0.604134 -0.024576 -0.005061 0.001920 14 C -0.024576 4.812789 0.394131 0.393743 15 H -0.005061 0.394131 0.604132 -0.024540 16 H 0.001920 0.393743 -0.024540 0.607521 Mulliken charges: 1 1 C -0.109936 2 H 0.068511 3 H 0.061458 4 C -0.071186 5 H 0.056497 6 C -0.071187 7 H 0.056497 8 C -0.109932 9 H 0.068511 10 H 0.061459 11 C -0.128492 12 H 0.060469 13 H 0.062679 14 C -0.128494 15 H 0.062681 16 H 0.060465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020034 4 C -0.014689 6 C -0.014690 8 C 0.020039 11 C -0.005344 14 C -0.005349 Electronic spatial extent (au): = 590.7491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2547 Y= 0.0000 Z= 0.1615 Tot= 0.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8010 YY= -34.5753 ZZ= -35.0004 XY= 0.0003 XZ= 1.4154 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0088 YY= 1.2169 ZZ= 0.7919 XY= 0.0003 XZ= 1.4154 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1523 YYY= 0.0000 ZZZ= 0.2574 XYY= 0.3848 XXY= 0.0002 XXZ= -0.7522 XZZ= 0.5571 YZZ= -0.0001 YYZ= -0.5555 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2224 YYYY= -291.7034 ZZZZ= -93.3973 XXXY= 0.0015 XXXZ= 8.5206 YYYX= 0.0015 YYYZ= 0.0002 ZZZX= 1.6392 ZZZY= -0.0005 XXYY= -110.1914 XXZZ= -73.3638 YYZZ= -65.8815 XXYZ= 0.0000 YYXZ= 2.4196 ZZXY= -0.0002 N-N= 2.274622020723D+02 E-N=-9.908426294654D+02 KE= 2.286072412283D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.025506 15.638182 2 O -11.025407 15.641062 3 O -11.014061 15.650666 4 O -11.013964 15.622547 5 O -11.013267 15.650650 6 O -11.012718 15.628024 7 O -1.044765 1.349833 8 O -0.966018 1.433701 9 O -0.931385 1.435027 10 O -0.797137 1.270904 11 O -0.749320 1.211193 12 O -0.670385 1.230110 13 O -0.631096 0.870627 14 O -0.599496 0.895010 15 O -0.547239 1.141595 16 O -0.522963 1.086237 17 O -0.521471 1.183021 18 O -0.472987 1.119016 19 O -0.447832 1.215389 20 O -0.441043 1.152977 21 O -0.431722 1.112855 22 O -0.251665 1.360758 23 O -0.249956 1.404237 24 V 0.256295 1.829396 25 V 0.289795 1.854724 26 V 0.463134 2.153766 27 V 0.601014 1.973414 28 V 0.636508 1.959071 29 V 0.653381 2.373181 30 V 0.671449 2.185942 31 V 0.715201 2.639576 32 V 0.729617 2.448664 33 V 0.755914 2.918096 34 V 0.794894 2.742466 35 V 0.839075 2.448477 36 V 0.885930 3.259187 37 V 0.929448 2.574104 38 V 0.950645 3.232976 39 V 1.022514 3.049687 40 V 1.071397 3.407367 Total kinetic energy from orbitals= 2.286072412283D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|STO-3G|C6H10|ZM714|10-Feb-2017| 0||# opt=(calcfc,ts,noeigen) freq hf/sto-3g integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-1.6839781219,0.3530510123, -0.0357454614|H,-1.3331634214,0.7332335117,0.9114454582|H,-1.61900382, -0.7233195101,-0.1364283118|C,-2.5624518132,1.0584448245,-0.7920468308 |H,-3.106823464,0.5549578739,-1.5812294143|C,-2.5571405092,2.479656211 9,-0.7918551176|H,-3.0977249471,2.9874129179,-1.580904978|C,-1.6734060 783,3.1782520839,-0.0353672431|H,-1.3254497666,2.7951930415,0.91171996 88|H,-1.6003847682,4.2541349197,-0.1357493662|C,0.2605556986,2.4382800 516,-0.8244106562|H,0.7736909144,2.9810416723,-0.0438968949|H,0.130627 1962,2.9827688388,-1.7481929977|C,0.2555244429,1.078839959,-0.82450628 71|H,0.1215998734,0.5354456809,-1.7483616171|H,0.7645741843,0.53218939 02,-0.0440319306||Version=EM64W-G09RevD.01|State=1-A|HF=-230.0368935|R MSD=2.885e-009|RMSF=9.079e-005|Dipole=0.1022142,-0.0003681,0.0602461|Q uadrupole=-1.422639,0.9047,0.5179389,0.0085988,1.1178951,-0.0040917|PG =C01 [X(C6H10)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 09:59:22 2017. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq --------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/6=3,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_F_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6839781219,0.3530510123,-0.0357454614 H,0,-1.3331634214,0.7332335117,0.9114454582 H,0,-1.61900382,-0.7233195101,-0.1364283118 C,0,-2.5624518132,1.0584448245,-0.7920468308 H,0,-3.106823464,0.5549578739,-1.5812294143 C,0,-2.5571405092,2.4796562119,-0.7918551176 H,0,-3.0977249471,2.9874129179,-1.580904978 C,0,-1.6734060783,3.1782520839,-0.0353672431 H,0,-1.3254497666,2.7951930415,0.9117199688 H,0,-1.6003847682,4.2541349197,-0.1357493662 C,0,0.2605556986,2.4382800516,-0.8244106562 H,0,0.7736909144,2.9810416723,-0.0438968949 H,0,0.1306271962,2.9827688388,-1.7481929977 C,0,0.2555244429,1.078839959,-0.8245062871 H,0,0.1215998734,0.5354456809,-1.7483616171 H,0,0.7645741843,0.5321893902,-0.0440319306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0792 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3569 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.216 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4212 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3569 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0793 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.083 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2159 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0803 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3594 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.096 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.981 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.2434 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 103.8815 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.4184 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.3364 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1542 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8347 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.8348 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1537 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.3364 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.0956 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.2435 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 101.4181 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.3425 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 84.9842 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 103.8797 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.3992 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.7889 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.3128 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.9464 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.279 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.237 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.3135 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.7851 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.4003 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.2377 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.2788 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.9467 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -162.9689 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 32.0978 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -7.622 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -172.5553 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 106.0234 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -58.9099 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -69.8015 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 167.1874 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 52.2469 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 176.3373 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 53.3262 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -61.6142 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 50.9418 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -72.0693 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 172.9903 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 165.1514 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0006 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0005 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -165.1514 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -32.0985 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 172.5557 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 58.9127 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 162.9693 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 7.6234 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -106.0195 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -173.0006 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 72.0593 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -50.9524 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -52.2571 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.1972 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.791 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 61.6048 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.3354 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.3471 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0058 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 104.0392 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.0506 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 101.0604 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.9061 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.004 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -104.0317 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0018 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.9119 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 -1.683978 0.353051 -0.035745 2 1 0 -1.333163 0.733234 0.911445 3 1 0 -1.619004 -0.723320 -0.136428 4 6 0 -2.562452 1.058445 -0.792047 5 1 0 -3.106823 0.554958 -1.581229 6 6 0 -2.557141 2.479656 -0.791855 7 1 0 -3.097725 2.987413 -1.580905 8 6 0 -1.673406 3.178252 -0.035367 9 1 0 -1.325450 2.795193 0.911720 10 1 0 -1.600385 4.254135 -0.135749 11 6 0 0.260556 2.438280 -0.824411 12 1 0 0.773691 2.981042 -0.043897 13 1 0 0.130627 2.982769 -1.748193 14 6 0 0.255524 1.078840 -0.824506 15 1 0 0.121600 0.535446 -1.748362 16 1 0 0.764574 0.532189 -0.044032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079250 0.000000 3 H 1.083020 1.816945 0.000000 4 C 1.356941 2.125747 2.120050 0.000000 5 H 2.110397 3.064487 2.436196 1.082889 0.000000 6 C 2.420034 2.729349 3.401285 1.421221 2.151680 7 H 3.365421 3.795631 4.247666 2.151681 2.432472 8 C 2.825221 2.643924 3.903259 2.420031 3.365419 9 H 2.643916 2.061974 3.683031 2.729339 3.795621 10 H 3.903261 3.683038 4.977489 3.401284 4.247668 11 C 2.958274 2.908663 3.741895 3.142350 3.931783 12 H 3.598130 3.225547 4.410878 3.922494 4.827801 13 H 3.625008 3.778461 4.403872 3.445274 4.050090 14 C 2.215984 2.378424 2.689812 2.818237 3.486039 15 H 2.495282 3.038096 2.685614 2.896929 3.232805 16 H 2.455111 2.313841 2.695605 3.450445 4.165479 6 7 8 9 10 6 C 0.000000 7 H 1.082889 0.000000 8 C 1.356944 2.110401 0.000000 9 H 2.125745 3.064488 1.079251 0.000000 10 H 2.120054 2.436203 1.083020 1.816946 0.000000 11 C 2.818188 3.485955 2.215932 2.378434 2.689737 12 H 3.450401 4.165369 2.455045 2.313900 2.695448 13 H 2.896860 3.232687 2.495300 3.038171 2.685656 14 C 3.142362 3.931803 2.958216 2.908579 3.741829 15 H 3.445361 4.050214 3.625027 3.778418 4.403907 16 H 3.922455 4.827780 3.597981 3.225345 4.410705 11 12 13 14 15 11 C 0.000000 12 H 1.080324 0.000000 13 H 1.080150 1.821581 0.000000 14 C 1.359449 2.120429 2.119845 0.000000 15 H 2.119852 3.051453 2.447340 1.080149 0.000000 16 H 2.120426 2.448869 3.051458 1.080323 1.821583 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 -0.433049 -1.412599 0.494465 2 1 0 -0.114690 -1.031023 1.452498 3 1 0 -0.360899 -2.488737 0.396212 4 6 0 -1.288968 -0.710512 -0.290242 5 1 0 -1.805481 -1.216080 -1.096631 6 6 0 -1.288853 0.710709 -0.290217 7 1 0 -1.805275 1.216392 -1.096592 8 6 0 -0.432806 1.412622 0.494512 9 1 0 -0.114515 1.030951 1.452531 10 1 0 -0.360478 2.488752 0.396306 11 6 0 1.528539 0.679630 -0.230887 12 1 0 2.013972 1.224357 0.565811 13 1 0 1.426810 1.223529 -1.158544 14 6 0 1.528475 -0.679820 -0.230821 15 1 0 1.426725 -1.223811 -1.158421 16 1 0 2.013802 -1.224512 0.565965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4251378 3.6351701 2.3581203 Standard basis: STO-3G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.818344049144 -2.669425208236 0.934403814697 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.818344049144 -2.669425208236 0.934403814697 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 3 S 3 bf 6 - 6 -0.216733353574 -1.948350729563 2.744824277665 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 4 S 3 bf 7 - 7 -0.681999961330 -4.703031117757 0.748731400136 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 5 S 3 bf 8 - 8 -2.435796486002 -1.342673249397 -0.548477334162 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 6 SP 3 bf 9 - 12 -2.435796486002 -1.342673249397 -0.548477334162 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 7 S 3 bf 13 - 13 -3.411864013690 -2.298059045882 -2.072332614588 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C6 Shell 8 S 3 bf 14 - 14 -2.435578869456 1.343045819717 -0.548430572681 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C6 Shell 9 SP 3 bf 15 - 18 -2.435578869456 1.343045819717 -0.548430572681 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 10 S 3 bf 19 - 19 -3.411476167677 2.298646997885 -2.072259051409 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C8 Shell 11 S 3 bf 20 - 20 -0.817885218662 2.669468494560 0.934492171926 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C8 Shell 12 SP 3 bf 21 - 24 -0.817885218662 2.669468494560 0.934492171926 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H9 Shell 13 S 3 bf 25 - 25 -0.216402729498 1.948215363962 2.744885732725 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 14 S 3 bf 26 - 26 -0.681205270161 4.703060453083 0.748910442468 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C11 Shell 15 S 3 bf 27 - 27 2.888520440776 1.284314162822 -0.436312438877 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C11 Shell 16 SP 3 bf 28 - 31 2.888520440776 1.284314162822 -0.436312438877 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H12 Shell 17 S 3 bf 32 - 32 3.805854619169 2.313700082186 1.069227732862 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 18 S 3 bf 33 - 33 2.696279909521 2.312134700701 -2.189330689139 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 19 S 3 bf 34 - 34 2.888399798492 -1.284672900574 -0.436188402134 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C14 Shell 20 SP 3 bf 35 - 38 2.888399798492 -1.284672900574 -0.436188402134 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 21 S 3 bf 39 - 39 2.696119474261 -2.312667291381 -2.189098849508 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H16 Shell 22 S 3 bf 40 - 40 3.805533796960 -2.313992126586 1.069518186174 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4622020723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.80D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\H_F_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1192229. 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(RHF) = -230.036893540 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0063 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=1180262. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.30D-14 3.33D-08 XBig12= 1.74D+01 2.67D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.30D-14 3.33D-08 XBig12= 1.41D+00 3.68D-01. 3 vectors produced by pass 2 Test12= 1.30D-14 3.33D-08 XBig12= 5.08D-02 9.76D-02. 3 vectors produced by pass 3 Test12= 1.30D-14 3.33D-08 XBig12= 4.32D-03 2.84D-02. 3 vectors produced by pass 4 Test12= 1.30D-14 3.33D-08 XBig12= 2.21D-04 6.82D-03. 3 vectors produced by pass 5 Test12= 1.30D-14 3.33D-08 XBig12= 4.91D-06 1.01D-03. 3 vectors produced by pass 6 Test12= 1.30D-14 3.33D-08 XBig12= 7.28D-08 8.07D-05. 3 vectors produced by pass 7 Test12= 1.30D-14 3.33D-08 XBig12= 2.68D-09 1.60D-05. 3 vectors produced by pass 8 Test12= 1.30D-14 3.33D-08 XBig12= 2.32D-10 4.01D-06. 1 vectors produced by pass 9 Test12= 1.30D-14 3.33D-08 XBig12= 4.93D-12 5.06D-07. 1 vectors produced by pass 10 Test12= 1.30D-14 3.33D-08 XBig12= 6.71D-14 6.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.30D-16 Solved reduced A of dimension 29 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 820 ScalPx= 1.65D+00 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. Keep R1 ints in memory in canonical form, NReq=1180633. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 7.67D-16 1.96D-09 XBig12= 5.29D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-16 1.96D-09 XBig12= 2.38D-04 3.16D-03. 45 vectors produced by pass 2 Test12= 7.67D-16 1.96D-09 XBig12= 5.53D-07 1.85D-04. 45 vectors produced by pass 3 Test12= 7.67D-16 1.96D-09 XBig12= 1.98D-09 1.12D-05. 45 vectors produced by pass 4 Test12= 7.67D-16 1.96D-09 XBig12= 5.99D-12 5.73D-07. 31 vectors produced by pass 5 Test12= 7.67D-16 1.96D-09 XBig12= 7.61D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 256 with 51 vectors. Isotropic polarizability for W= 0.000000 39.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.02551 -11.02541 -11.01406 -11.01396 -11.01327 Alpha occ. eigenvalues -- -11.01272 -1.04476 -0.96602 -0.93138 -0.79714 Alpha occ. eigenvalues -- -0.74932 -0.67038 -0.63110 -0.59950 -0.54724 Alpha occ. eigenvalues -- -0.52296 -0.52147 -0.47299 -0.44783 -0.44104 Alpha occ. eigenvalues -- -0.43172 -0.25166 -0.24996 Alpha virt. eigenvalues -- 0.25629 0.28980 0.46313 0.60101 0.63651 Alpha virt. eigenvalues -- 0.65338 0.67145 0.71520 0.72962 0.75591 Alpha virt. eigenvalues -- 0.79489 0.83907 0.88593 0.92945 0.95064 Alpha virt. eigenvalues -- 1.02251 1.07140 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.02551 -11.02541 -11.01406 -11.01396 -11.01327 1 1 C 1S -0.68838 0.71393 -0.01621 0.01854 0.01278 2 2S -0.02513 0.02584 -0.00575 0.00620 -0.00095 3 2PX 0.00091 -0.00103 0.00211 -0.00210 -0.00098 4 2PY -0.00047 0.00008 -0.00172 0.00171 -0.00063 5 2PZ 0.00003 -0.00008 0.00187 -0.00194 0.00057 6 2 H 1S 0.00485 -0.00484 0.00010 -0.00025 -0.00020 7 3 H 1S 0.00471 -0.00500 0.00013 -0.00026 -0.00004 8 4 C 1S -0.01865 0.01630 0.70357 -0.69811 0.03660 9 2S 0.00458 -0.00475 0.02134 -0.03087 0.00107 10 2PX 0.00188 -0.00203 0.00109 -0.00137 -0.00005 11 2PY -0.00173 0.00166 -0.00307 -0.00320 -0.00021 12 2PZ 0.00183 -0.00196 0.00014 -0.00021 0.00005 13 5 H 1S 0.00000 -0.00010 -0.00486 0.00494 -0.00025 14 6 C 1S 0.01922 0.01560 0.69785 0.70381 0.03671 15 2S -0.00475 -0.00458 0.02109 0.03104 0.00108 16 2PX -0.00195 -0.00196 0.00108 0.00138 -0.00005 17 2PY -0.00178 -0.00160 0.00310 -0.00318 0.00021 18 2PZ -0.00190 -0.00190 0.00014 0.00021 0.00005 19 7 H 1S 0.00000 -0.00010 -0.00481 -0.00497 -0.00025 20 8 C 1S 0.71381 0.68850 -0.01605 -0.01867 0.01286 21 2S 0.02605 0.02491 -0.00570 -0.00625 -0.00096 22 2PX -0.00095 -0.00100 0.00209 0.00211 -0.00098 23 2PY -0.00047 -0.00006 0.00170 0.00173 0.00063 24 2PZ -0.00004 -0.00008 0.00185 0.00195 0.00057 25 9 H 1S -0.00502 -0.00466 0.00010 0.00025 -0.00020 26 10 H 1S -0.00489 -0.00483 0.00013 0.00027 -0.00004 27 11 C 1S -0.01246 -0.01296 -0.03633 -0.00512 0.70296 28 2S -0.00188 -0.00149 -0.00103 -0.00022 0.02039 29 2PX 0.00127 0.00106 0.00019 0.00007 0.00057 30 2PY -0.00031 -0.00054 0.00000 0.00014 0.00236 31 2PZ -0.00042 -0.00034 0.00010 0.00009 -0.00017 32 12 H 1S 0.00015 0.00018 0.00018 -0.00001 -0.00480 33 13 H 1S 0.00006 0.00008 0.00012 -0.00008 -0.00480 34 14 C 1S 0.01198 -0.01340 -0.03627 0.00476 0.69856 35 2S 0.00183 -0.00156 -0.00103 0.00021 0.02020 36 2PX -0.00123 0.00110 0.00019 -0.00007 0.00057 37 2PY -0.00029 0.00055 0.00000 0.00014 -0.00239 38 2PZ 0.00041 -0.00035 0.00010 -0.00009 -0.00016 39 15 H 1S -0.00005 0.00008 0.00012 0.00008 -0.00477 40 16 H 1S -0.00014 0.00018 0.00018 0.00001 -0.00477 6 7 8 9 10 O O O O O Eigenvalues -- -11.01272 -1.04476 -0.96602 -0.93138 -0.79714 1 1 C 1S 0.01260 -0.10169 0.02105 0.14498 -0.11362 2 2S -0.00089 0.26597 -0.05326 -0.39781 0.33446 3 2PX -0.00112 -0.04142 0.04492 0.04731 0.03492 4 2PY -0.00046 0.04810 -0.01282 -0.01389 -0.05202 5 2PZ 0.00048 -0.03691 0.01438 0.03404 0.07800 6 2 H 1S -0.00007 0.06494 -0.00402 -0.10255 0.16141 7 3 H 1S 0.00004 0.05303 -0.00964 -0.11617 0.14666 8 4 C 1S 0.00536 -0.13616 0.06090 0.09259 0.08757 9 2S 0.00021 0.34792 -0.16178 -0.24676 -0.25665 10 2PX 0.00006 0.04537 -0.00136 -0.06005 0.08440 11 2PY 0.00000 0.03522 -0.02290 0.11385 -0.13723 12 2PZ 0.00002 0.03148 -0.00756 -0.04724 0.10871 13 5 H 1S -0.00002 0.07153 -0.04104 -0.07312 -0.12480 14 6 C 1S -0.00523 -0.13616 0.06090 -0.09260 0.08757 15 2S -0.00021 0.34793 -0.16176 0.24676 -0.25666 16 2PX -0.00006 0.04537 -0.00135 0.06007 0.08442 17 2PY 0.00000 -0.03523 0.02291 0.11384 0.13721 18 2PZ -0.00002 0.03148 -0.00755 0.04724 0.10872 19 7 H 1S 0.00002 0.07153 -0.04103 0.07312 -0.12480 20 8 C 1S -0.01252 -0.10169 0.02104 -0.14498 -0.11362 21 2S 0.00088 0.26598 -0.05323 0.39782 0.33446 22 2PX 0.00111 -0.04143 0.04492 -0.04732 0.03493 23 2PY -0.00046 -0.04809 0.01281 -0.01388 0.05201 24 2PZ -0.00047 -0.03691 0.01437 -0.03404 0.07800 25 9 H 1S 0.00006 0.06494 -0.00401 0.10255 0.16141 26 10 H 1S -0.00004 0.05303 -0.00963 0.11617 0.14666 27 11 C 1S -0.69902 -0.05324 -0.16561 -0.02074 0.02460 28 2S -0.03089 0.13958 0.44276 0.06018 -0.06803 29 2PX -0.00068 -0.01238 0.01855 -0.01203 -0.02974 30 2PY 0.00414 -0.02602 -0.10059 0.02622 0.03750 31 2PZ 0.00021 0.00322 -0.00242 0.00397 0.02644 32 12 H 1S 0.00492 0.03212 0.11285 0.02470 -0.00579 33 13 H 1S 0.00492 0.03328 0.10907 0.02509 -0.02439 34 14 C 1S 0.70342 -0.05324 -0.16561 0.02076 0.02460 35 2S 0.03102 0.13958 0.44275 -0.06022 -0.06803 36 2PX 0.00069 -0.01237 0.01856 0.01203 -0.02974 37 2PY 0.00413 0.02603 0.10059 0.02620 -0.03750 38 2PZ -0.00021 0.00322 -0.00243 -0.00396 0.02644 39 15 H 1S -0.00495 0.03328 0.10906 -0.02510 -0.02439 40 16 H 1S -0.00495 0.03212 0.11285 -0.02471 -0.00579 11 12 13 14 15 O O O O O Eigenvalues -- -0.74932 -0.67038 -0.63110 -0.59950 -0.54724 1 1 C 1S 0.00664 0.06700 -0.01629 0.00622 0.00771 2 2S -0.01292 -0.21799 0.05425 -0.01536 -0.01147 3 2PX 0.08220 -0.10887 -0.01384 0.05696 0.18097 4 2PY -0.01503 0.08395 -0.25513 -0.06274 -0.04722 5 2PZ 0.03248 -0.18297 -0.10668 0.09574 0.27046 6 2 H 1S 0.02727 -0.19294 -0.13085 0.07168 0.23798 7 3 H 1S 0.00734 -0.13949 0.21801 0.03574 0.02125 8 4 C 1S 0.04353 -0.09343 0.00568 -0.00379 0.00770 9 2S -0.12764 0.29001 -0.01178 0.01575 -0.01825 10 2PX 0.00624 -0.03568 -0.09344 -0.12042 -0.17967 11 2PY 0.05942 -0.12362 -0.21066 0.02347 0.19800 12 2PZ -0.00419 -0.08373 -0.16380 -0.09796 -0.16146 13 5 H 1S -0.06590 0.21654 0.18676 0.09977 0.08938 14 6 C 1S -0.04353 0.09342 0.00568 -0.00380 0.00771 15 2S 0.12765 -0.29001 -0.01179 0.01577 -0.01825 16 2PX -0.00623 0.03566 -0.09340 -0.12043 -0.17970 17 2PY 0.05942 -0.12364 0.21068 -0.02344 -0.19796 18 2PZ 0.00420 0.08373 -0.16379 -0.09797 -0.16146 19 7 H 1S 0.06590 -0.21654 0.18675 0.09979 0.08938 20 8 C 1S -0.00664 -0.06700 -0.01629 0.00623 0.00771 21 2S 0.01292 0.21799 0.05426 -0.01537 -0.01146 22 2PX -0.08221 0.10888 -0.01380 0.05697 0.18097 23 2PY -0.01502 0.08392 0.25514 0.06273 0.04718 24 2PZ -0.03248 0.18298 -0.10667 0.09573 0.27046 25 9 H 1S -0.02726 0.19295 -0.13085 0.07167 0.23798 26 10 H 1S -0.00735 0.13948 0.21802 0.03574 0.02125 27 11 C 1S 0.12984 0.03780 -0.00239 0.00147 0.00663 28 2S -0.39549 -0.11859 0.00786 -0.00496 -0.01874 29 2PX -0.03081 -0.01822 0.00869 0.12202 -0.06137 30 2PY -0.18015 -0.05353 0.05065 0.02268 0.09017 31 2PZ 0.00468 0.02678 -0.07604 0.32937 -0.15151 32 12 H 1S -0.21253 -0.05170 -0.01620 0.24348 -0.07748 33 13 H 1S -0.20303 -0.08337 0.07493 -0.22098 0.14127 34 14 C 1S -0.12984 -0.03780 -0.00239 0.00147 0.00663 35 2S 0.39549 0.11859 0.00788 -0.00496 -0.01874 36 2PX 0.03079 0.01822 0.00868 0.12200 -0.06138 37 2PY -0.18015 -0.05353 -0.05067 -0.02265 -0.09018 38 2PZ -0.00466 -0.02675 -0.07604 0.32937 -0.15150 39 15 H 1S 0.20303 0.08335 0.07495 -0.22098 0.14127 40 16 H 1S 0.21253 0.05171 -0.01620 0.24348 -0.07749 16 17 18 19 20 O O O O O Eigenvalues -- -0.52296 -0.52147 -0.47299 -0.44783 -0.44104 1 1 C 1S -0.01427 -0.00518 0.02118 -0.00202 -0.00950 2 2S 0.04300 0.02010 -0.07024 -0.00286 0.02874 3 2PX -0.05547 0.00862 0.11085 -0.12411 -0.10997 4 2PY 0.38143 -0.02387 -0.02408 0.22650 -0.02269 5 2PZ 0.09643 0.06109 0.21176 0.10070 -0.20992 6 2 H 1S 0.18630 0.05747 0.17178 0.16722 -0.19438 7 3 H 1S -0.33507 0.01851 -0.02973 -0.25901 0.05559 8 4 C 1S -0.02596 0.00758 -0.01172 0.01217 0.00191 9 2S 0.08320 -0.02292 0.05279 -0.04337 -0.01797 10 2PX 0.09610 -0.06140 -0.18405 -0.09438 0.13552 11 2PY 0.00048 -0.05129 -0.00935 -0.39518 -0.01243 12 2PZ 0.14212 -0.05608 -0.18860 0.00614 0.14903 13 5 H 1S -0.09172 0.07329 0.25817 0.21475 -0.19064 14 6 C 1S 0.02594 0.00765 0.01173 0.01216 -0.00191 15 2S -0.08315 -0.02312 -0.05280 -0.04336 0.01796 16 2PX -0.09595 -0.06163 0.18405 -0.09437 -0.13541 17 2PY 0.00038 0.05130 -0.00937 0.39519 -0.01253 18 2PZ -0.14198 -0.05643 0.18858 0.00609 -0.14913 19 7 H 1S 0.09154 0.07352 -0.25815 0.21483 0.19059 20 8 C 1S 0.01428 -0.00514 -0.02118 -0.00201 0.00950 21 2S -0.04305 0.02000 0.07024 -0.00288 -0.02873 22 2PX 0.05551 0.00876 -0.11085 -0.12410 0.11009 23 2PY 0.38136 0.02478 -0.02406 -0.22649 -0.02267 24 2PZ -0.09656 0.06087 -0.21176 0.10079 0.20983 25 9 H 1S -0.18643 0.05703 -0.17177 0.16730 0.19433 26 10 H 1S 0.33502 0.01931 0.02972 -0.25903 -0.05551 27 11 C 1S 0.00371 -0.01704 -0.00162 0.00127 0.00127 28 2S -0.01440 0.03970 0.00695 -0.00606 -0.00496 29 2PX -0.00198 -0.09144 -0.08160 0.05859 -0.10166 30 2PY 0.00233 -0.47687 0.00298 0.05720 -0.00284 31 2PZ -0.03393 0.00872 -0.23516 -0.04716 -0.28550 32 12 H 1S -0.02788 -0.22204 -0.21772 0.01540 -0.27307 33 13 H 1S 0.02845 -0.18909 0.21813 0.05502 0.26573 34 14 C 1S -0.00367 -0.01705 0.00162 0.00127 -0.00127 35 2S 0.01431 0.03973 -0.00695 -0.00606 0.00496 36 2PX 0.00219 -0.09138 0.08156 0.05862 0.10153 37 2PY 0.00120 0.47689 0.00299 -0.05721 -0.00285 38 2PZ 0.03390 0.00876 0.23518 -0.04706 0.28556 39 15 H 1S -0.02800 -0.18918 -0.21813 0.05492 -0.26574 40 16 H 1S 0.02840 -0.22196 0.21773 0.01549 0.27308 21 22 23 24 25 O O O V V Eigenvalues -- -0.43172 -0.25166 -0.24996 0.25629 0.28980 1 1 C 1S 0.00339 -0.02014 -0.01580 -0.03360 0.00480 2 2S -0.02338 0.09414 0.04281 0.16607 0.01284 3 2PX -0.23931 0.43241 0.04819 0.54345 0.06066 4 2PY -0.13005 0.12758 0.02919 0.14693 -0.00638 5 2PZ 0.14463 -0.26132 0.00562 -0.31137 0.00198 6 2 H 1S -0.02626 0.00048 0.09799 -0.04595 -0.13463 7 3 H 1S 0.09535 -0.04712 0.00258 -0.03672 -0.02010 8 4 C 1S -0.01884 0.00746 0.00380 0.00387 -0.00998 9 2S 0.07225 -0.02701 -0.02347 -0.01293 0.05974 10 2PX -0.24121 0.22894 0.31281 -0.28874 -0.39836 11 2PY 0.06970 0.05489 0.03285 -0.05116 -0.01179 12 2PZ 0.27454 -0.23872 -0.24395 0.22523 0.29543 13 5 H 1S -0.08705 0.04324 0.00630 0.03875 -0.02428 14 6 C 1S -0.01884 -0.00744 0.00384 0.00387 0.00998 15 2S 0.07226 0.02688 -0.02363 -0.01291 -0.05975 16 2PX -0.24125 -0.22715 0.31410 -0.28883 0.39828 17 2PY -0.06967 0.05474 -0.03320 0.05120 -0.01183 18 2PZ 0.27451 0.23734 -0.24530 0.22531 -0.29536 19 7 H 1S -0.08701 -0.04320 0.00655 0.03874 0.02430 20 8 C 1S 0.00339 0.02005 -0.01592 -0.03360 -0.00481 21 2S -0.02338 -0.09390 0.04334 0.16607 -0.01279 22 2PX -0.23927 -0.43210 0.05062 0.54343 -0.06049 23 2PY 0.13008 0.12747 -0.02991 -0.14700 -0.00642 24 2PZ 0.14469 0.26135 0.00414 -0.31137 -0.00208 25 9 H 1S -0.02621 0.00007 0.09799 -0.04599 0.13462 26 10 H 1S 0.09534 0.04714 0.00232 -0.03673 0.02010 27 11 C 1S -0.00589 -0.00633 0.02090 0.01133 0.03744 28 2S 0.00391 0.00422 -0.09058 -0.02761 -0.19176 29 2PX 0.27616 0.18224 0.47973 0.23181 0.56564 30 2PY -0.07052 0.01595 -0.10402 -0.02758 -0.08175 31 2PZ -0.11152 -0.07384 -0.15855 -0.07924 -0.19156 32 12 H 1S 0.00524 0.05969 -0.00529 -0.07819 0.09447 33 13 H 1S 0.02732 0.07980 -0.01774 -0.06246 0.08290 34 14 C 1S -0.00589 0.00645 0.02086 0.01134 -0.03744 35 2S 0.00392 -0.00473 -0.09055 -0.02767 0.19174 36 2PX 0.27620 -0.17955 0.48077 0.23200 -0.56559 37 2PY 0.07048 0.01657 0.10387 0.02757 -0.08166 38 2PZ -0.11140 0.07295 -0.15894 -0.07929 0.19151 39 15 H 1S 0.02720 -0.07991 -0.01730 -0.06245 -0.08294 40 16 H 1S 0.00535 -0.05971 -0.00494 -0.07815 -0.09447 26 27 28 29 30 V V V V V Eigenvalues -- 0.46313 0.60101 0.63651 0.65338 0.67145 1 1 C 1S 0.02019 0.01077 0.00190 -0.12669 0.03184 2 2S -0.09487 -0.07507 -0.01011 0.80898 -0.20362 3 2PX -0.45718 0.05450 -0.02184 0.01986 -0.03498 4 2PY -0.12244 0.32095 0.01089 -0.09129 0.53514 5 2PZ 0.18731 0.27625 -0.02546 0.32973 0.24723 6 2 H 1S 0.07137 -0.34864 0.02750 -0.57996 -0.32357 7 3 H 1S -0.03241 0.39315 0.01423 -0.45824 0.65869 8 4 C 1S 0.03136 0.06542 -0.00019 0.01623 -0.02516 9 2S -0.18110 -0.40855 -0.00345 -0.08866 0.14787 10 2PX 0.39816 0.25820 -0.01240 -0.06734 0.15588 11 2PY -0.03578 0.18426 0.00699 0.06049 0.49502 12 2PZ -0.33420 0.33364 -0.02109 -0.15966 0.12177 13 5 H 1S 0.03868 0.70434 -0.02378 -0.05326 0.31277 14 6 C 1S -0.03136 0.06542 -0.00019 0.01624 0.02516 15 2S 0.18111 -0.40855 -0.00345 -0.08867 -0.14786 16 2PX -0.39817 0.25816 -0.01242 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0.01204 0.22834 0.08289 -0.01848 37 2PY -0.05714 -0.02026 -0.00328 -0.23337 0.01176 38 2PZ 0.15195 0.01827 0.66909 -0.00668 0.01486 39 15 H 1S -0.02207 -0.00252 0.62223 -0.29091 -0.00657 40 16 H 1S -0.01154 -0.02959 -0.62615 -0.30701 -0.00690 31 32 33 34 35 V V V V V Eigenvalues -- 0.71520 0.72962 0.75591 0.79489 0.83907 1 1 C 1S 0.08228 0.07507 0.09187 0.07235 -0.00236 2 2S -0.53187 -0.47013 -0.57861 -0.49088 0.03313 3 2PX 0.03066 -0.10462 0.04029 -0.15350 -0.05465 4 2PY 0.03903 0.07018 -0.02257 0.20359 0.70167 5 2PZ -0.12553 -0.16795 -0.00266 -0.44175 0.18890 6 2 H 1S 0.36194 0.34698 0.31799 0.60315 -0.32626 7 3 H 1S 0.25961 0.28768 0.26883 0.33873 0.58415 8 4 C 1S -0.06688 -0.01030 -0.13183 0.11215 -0.02009 9 2S 0.41538 0.05208 0.83943 -0.75316 0.13157 10 2PX -0.02325 0.02928 -0.03651 0.01217 -0.29799 11 2PY -0.04344 -0.02970 0.01084 -0.31341 -0.16885 12 2PZ -0.01556 0.02037 -0.19953 0.25439 -0.41058 13 5 H 1S -0.26694 -0.01841 -0.55489 0.36658 -0.48707 14 6 C 1S 0.06689 -0.01030 0.13182 -0.11215 -0.02009 15 2S -0.41541 0.05208 -0.83941 0.75318 0.13155 16 2PX 0.02325 0.02928 0.03651 -0.01222 -0.29797 17 2PY -0.04347 0.02968 0.01085 -0.31339 0.16893 18 2PZ 0.01556 0.02037 0.19954 -0.25441 -0.41058 19 7 H 1S 0.26697 -0.01840 0.55487 -0.36660 -0.48706 20 8 C 1S -0.08228 0.07508 -0.09187 -0.07235 -0.00236 21 2S 0.53188 -0.47018 0.57859 0.49085 0.03313 22 2PX -0.03067 -0.10465 -0.04029 0.15354 -0.05477 23 2PY 0.03903 -0.07018 -0.02257 0.20354 -0.70167 24 2PZ 0.12553 -0.16796 0.00266 0.44176 0.18886 25 9 H 1S -0.36195 0.34701 -0.31798 -0.60314 -0.32626 26 10 H 1S -0.25962 0.28773 -0.26881 -0.33871 0.58415 27 11 C 1S -0.12967 -0.11085 0.09883 0.04019 0.00846 28 2S 0.82485 0.72988 -0.62401 -0.25386 -0.05260 29 2PX 0.24885 0.09539 -0.09292 -0.03227 0.00319 30 2PY 0.12872 0.44443 -0.08041 -0.00809 -0.02356 31 2PZ -0.06708 -0.04978 0.04713 0.00712 -0.01433 32 12 H 1S -0.50925 -0.54158 0.35419 0.14488 0.05216 33 13 H 1S -0.49749 -0.56147 0.36513 0.13094 0.02262 34 14 C 1S 0.12967 -0.11086 -0.09883 -0.04019 0.00846 35 2S -0.82481 0.72991 0.62400 0.25389 -0.05264 36 2PX -0.24882 0.09535 0.09291 0.03227 0.00320 37 2PY 0.12873 -0.44442 -0.08042 -0.00810 0.02355 38 2PZ 0.06707 -0.04973 -0.04712 -0.00712 -0.01430 39 15 H 1S 0.49748 -0.56148 -0.36512 -0.13095 0.02265 40 16 H 1S 0.50920 -0.54160 -0.35418 -0.14490 0.05215 36 37 38 39 40 V V V V V Eigenvalues -- 0.88593 0.92945 0.95064 1.02251 1.07140 1 1 C 1S 0.08035 0.00112 -0.00868 -0.00860 0.07541 2 2S -0.56675 -0.00702 0.06668 0.07520 -0.57940 3 2PX 0.49824 0.00557 -0.02545 -0.22522 0.40830 4 2PY -0.24374 0.02107 -0.00302 -0.37049 -0.47582 5 2PZ 0.56061 0.01593 -0.01764 -0.43542 0.34970 6 2 H 1S -0.17952 -0.01386 -0.02603 0.42738 0.00881 7 3 H 1S 0.05648 0.01908 -0.01591 -0.30164 -0.12413 8 4 C 1S -0.11233 -0.00049 0.00457 -0.04026 -0.05613 9 2S 0.80631 0.00123 -0.02777 0.27801 0.43018 10 2PX 0.32671 -0.00892 -0.05851 -0.00297 0.63521 11 2PY -0.47855 -0.04857 0.01996 0.93854 -0.19670 12 2PZ 0.24309 -0.02585 -0.04106 0.14820 0.66844 13 5 H 1S -0.21189 -0.04002 -0.02559 0.28752 0.33180 14 6 C 1S -0.11233 0.00049 -0.00458 0.04027 0.05613 15 2S 0.80630 -0.00122 0.02782 -0.27804 -0.43015 16 2PX 0.32681 0.00892 0.05853 0.00311 -0.63523 17 2PY 0.47853 -0.04857 0.01998 0.93853 -0.19656 18 2PZ 0.24311 0.02587 0.04107 -0.14818 -0.66843 19 7 H 1S -0.21189 0.04003 0.02557 -0.28751 -0.33181 20 8 C 1S 0.08036 -0.00112 0.00868 0.00860 -0.07541 21 2S -0.56677 0.00703 -0.06670 -0.07518 0.57938 22 2PX 0.49830 -0.00555 0.02549 0.22513 -0.40837 23 2PY 0.24363 0.02110 -0.00301 -0.37055 -0.47572 24 2PZ 0.56063 -0.01593 0.01769 0.43537 -0.34970 25 9 H 1S -0.17953 0.01387 0.02600 -0.42737 -0.00882 26 10 H 1S 0.05649 -0.01911 0.01592 0.30163 0.12412 27 11 C 1S -0.00592 0.00271 0.10418 0.00406 0.01511 28 2S 0.03572 -0.02090 -0.76425 -0.02559 -0.10369 29 2PX -0.00396 -0.29863 0.06304 -0.01314 0.01920 30 2PY 0.01442 0.04507 1.12744 -0.01358 0.07058 31 2PZ 0.02023 -0.88604 0.01732 -0.05488 -0.01639 32 12 H 1S 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0.00003 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S -0.00050 0.00004 0.00000 -0.00007 -0.00109 29 2PX -0.00149 -0.00001 0.00000 -0.00019 -0.00573 30 2PY 0.00003 0.00009 0.00000 -0.00004 0.00030 31 2PZ -0.00055 0.00000 0.00000 0.00000 0.00005 32 12 H 1S 0.00007 0.00000 0.00000 0.00000 0.00005 33 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00008 34 14 C 1S 0.00004 0.00001 0.00000 0.00000 0.00002 35 2S -0.00290 -0.00095 0.00000 -0.00020 -0.00190 36 2PX -0.00269 -0.00123 0.00001 -0.00139 -0.00394 37 2PY -0.00023 -0.00089 0.00000 0.00000 -0.00002 38 2PZ -0.00262 -0.00010 0.00000 -0.00001 0.00002 39 15 H 1S 0.00009 -0.00062 0.00000 -0.00021 -0.00179 40 16 H 1S -0.00293 -0.00035 0.00000 0.00011 -0.00031 11 12 13 14 15 11 2PY 0.60904 12 2PZ 0.00000 0.71533 13 5 H 1S 0.05698 0.14613 0.60842 14 6 C 1S -0.00638 0.00000 0.00015 2.07002 15 2S 0.11107 0.00000 -0.01051 -0.05176 0.79100 16 2PX 0.00000 0.00000 -0.00130 0.00000 0.00000 17 2PY 0.15329 0.00000 -0.01278 0.00000 0.00000 18 2PZ 0.00000 0.02865 -0.00196 0.00000 0.00000 19 7 H 1S -0.01278 -0.00196 -0.00398 -0.00689 0.13967 20 8 C 1S 0.00007 0.00001 0.00000 0.00000 -0.00271 21 2S -0.00562 -0.00098 0.00045 -0.00277 0.03437 22 2PX -0.00168 -0.00107 0.00035 -0.00347 0.05508 23 2PY -0.00676 -0.00061 0.00041 -0.00208 0.03033 24 2PZ -0.00153 -0.00022 0.00018 -0.00238 0.03185 25 9 H 1S -0.00150 -0.00139 0.00002 0.00014 -0.00794 26 10 H 1S 0.00099 0.00001 -0.00003 0.00015 -0.00918 27 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S -0.00009 0.00001 0.00000 0.00000 -0.00020 29 2PX -0.00054 0.00010 0.00000 0.00001 -0.00139 30 2PY 0.00002 -0.00001 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00021 0.00000 0.00000 -0.00001 32 12 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00011 33 13 H 1S -0.00002 0.00001 0.00000 0.00000 -0.00021 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00002 0.00000 0.00000 -0.00007 36 2PX 0.00000 0.00001 0.00017 0.00000 -0.00019 37 2PY 0.00004 0.00000 0.00000 0.00000 -0.00004 38 2PZ 0.00000 0.00006 -0.00001 0.00000 0.00000 39 15 H 1S 0.00002 -0.00033 0.00002 0.00000 0.00000 40 16 H 1S 0.00002 0.00010 -0.00001 0.00000 0.00000 16 17 18 19 20 16 2PX 0.70443 17 2PY 0.00000 0.60904 18 2PZ 0.00000 0.00000 0.71533 19 7 H 1S 0.05849 0.05701 0.14612 0.60842 20 8 C 1S -0.00392 -0.00194 -0.00220 0.00017 2.07107 21 2S 0.06680 0.02629 0.02788 -0.01066 -0.05404 22 2PX 0.00168 0.04160 0.10230 -0.00809 0.00000 23 2PY 0.04494 -0.00798 0.01002 -0.00001 0.00000 24 2PZ 0.08355 0.01604 0.00222 -0.00908 0.00000 25 9 H 1S -0.00460 -0.00014 -0.01118 0.00191 -0.00696 26 10 H 1S -0.00355 -0.01125 -0.00063 -0.00471 -0.00672 27 11 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 28 2S -0.00190 0.00000 0.00002 0.00000 0.00003 29 2PX -0.00394 0.00000 0.00001 0.00017 -0.00011 30 2PY -0.00002 0.00004 0.00000 0.00000 0.00000 31 2PZ 0.00002 0.00000 0.00006 -0.00001 -0.00001 32 12 H 1S -0.00031 0.00002 0.00010 -0.00001 0.00003 33 13 H 1S -0.00179 0.00002 -0.00033 0.00002 0.00002 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S -0.00109 -0.00009 0.00001 0.00000 0.00000 36 2PX -0.00573 -0.00054 0.00010 0.00000 0.00001 37 2PY 0.00030 0.00002 -0.00001 0.00000 0.00000 38 2PZ 0.00005 0.00000 0.00021 0.00000 0.00000 39 15 H 1S 0.00008 -0.00002 0.00001 0.00000 0.00000 40 16 H 1S 0.00005 0.00001 -0.00001 0.00000 0.00000 21 22 23 24 25 21 2S 0.83067 22 2PX 0.00000 0.70299 23 2PY 0.00000 0.00000 0.63282 24 2PZ 0.00000 0.00000 0.00000 0.67672 25 9 H 1S 0.13784 0.02532 0.03712 0.20077 0.60254 26 10 H 1S 0.13341 0.00089 0.26117 0.00273 -0.02478 27 11 C 1S 0.00003 -0.00007 -0.00001 -0.00002 0.00004 28 2S -0.00332 0.00372 0.00068 0.00164 -0.00290 29 2PX 0.00720 0.03155 0.00452 0.00900 -0.00269 30 2PY -0.00044 0.00183 -0.00035 0.00054 -0.00023 31 2PZ 0.00050 0.00524 0.00051 -0.00159 -0.00262 32 12 H 1S -0.00264 -0.00369 -0.00007 -0.00002 -0.00293 33 13 H 1S -0.00167 -0.00239 -0.00003 -0.00221 0.00009 34 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S -0.00019 -0.00035 -0.00048 -0.00003 -0.00050 36 2PX -0.00101 -0.00081 -0.00064 -0.00011 -0.00149 37 2PY -0.00019 -0.00074 -0.00042 -0.00015 0.00003 38 2PZ -0.00013 -0.00015 -0.00008 0.00001 -0.00055 39 15 H 1S 0.00005 0.00013 0.00007 0.00008 0.00000 40 16 H 1S 0.00006 0.00020 0.00008 0.00000 0.00007 26 27 28 29 30 26 10 H 1S 0.60342 27 11 C 1S 0.00001 2.06981 28 2S -0.00095 -0.05283 0.81239 29 2PX -0.00123 0.00000 0.00000 0.77989 30 2PY -0.00089 0.00000 0.00000 0.00000 0.61239 31 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 32 12 H 1S -0.00035 -0.00693 0.13745 0.05073 0.06406 33 13 H 1S -0.00062 -0.00695 0.13808 0.00319 0.06396 34 14 C 1S 0.00000 0.00000 -0.00293 0.00000 -0.00775 35 2S 0.00004 -0.00293 0.04274 0.00000 0.11377 36 2PX -0.00001 0.00000 0.00000 0.13186 0.00000 37 2PY 0.00009 -0.00775 0.11378 0.00000 0.15347 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S -0.00001 0.00016 -0.00920 -0.00013 -0.01170 40 16 H 1S 0.00000 0.00016 -0.00946 -0.00043 -0.01178 31 32 33 34 35 31 2PZ 0.64396 32 12 H 1S 0.14843 0.60752 33 13 H 1S 0.19584 -0.02454 0.60413 34 14 C 1S 0.00000 0.00016 0.00016 2.06981 35 2S 0.00000 -0.00946 -0.00920 -0.05283 0.81238 36 2PX 0.00000 -0.00044 -0.00013 0.00000 0.00000 37 2PY 0.00000 -0.01178 -0.01170 0.00000 0.00000 38 2PZ 0.01546 -0.00330 -0.00371 0.00000 0.00000 39 15 H 1S -0.00371 0.00192 -0.00506 -0.00695 0.13809 40 16 H 1S -0.00330 -0.00500 0.00192 -0.00693 0.13745 36 37 38 39 40 36 2PX 0.77991 37 2PY 0.00000 0.61238 38 2PZ 0.00000 0.00000 0.64396 39 15 H 1S 0.00319 0.06398 0.19582 0.60413 40 16 H 1S 0.05071 0.06405 0.14846 -0.02454 0.60752 Gross orbital populations: 1 1 1 C 1S 1.99286 2 2S 1.17392 3 2PX 0.94692 4 2PY 0.99093 5 2PZ 1.00531 6 2 H 1S 0.93149 7 3 H 1S 0.93854 8 4 C 1S 1.99272 9 2S 1.13069 10 2PX 0.97797 11 2PY 0.95730 12 2PZ 1.01250 13 5 H 1S 0.94350 14 6 C 1S 1.99272 15 2S 1.13069 16 2PX 0.97796 17 2PY 0.95731 18 2PZ 1.01250 19 7 H 1S 0.94350 20 8 C 1S 1.99286 21 2S 1.17393 22 2PX 0.94691 23 2PY 0.99093 24 2PZ 1.00530 25 9 H 1S 0.93149 26 10 H 1S 0.93854 27 11 C 1S 1.99275 28 2S 1.16410 29 2PX 0.99780 30 2PY 0.97581 31 2PZ 0.99804 32 12 H 1S 0.93953 33 13 H 1S 0.93732 34 14 C 1S 1.99275 35 2S 1.16410 36 2PX 0.99780 37 2PY 0.97580 38 2PZ 0.99804 39 15 H 1S 0.93732 40 16 H 1S 0.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806190 0.394097 0.391468 0.545513 -0.027667 -0.031055 2 H 0.394097 0.602540 -0.024782 -0.023727 0.001909 -0.003673 3 H 0.391468 -0.024782 0.603420 -0.024460 -0.004712 0.001558 4 C 0.545513 -0.023727 -0.024460 4.786313 0.394403 0.469329 5 H -0.027667 0.001909 -0.004712 0.394403 0.608418 -0.026405 6 C -0.031055 -0.003673 0.001558 0.469329 -0.026405 4.786318 7 H 0.001381 0.000020 -0.000035 -0.026405 -0.003985 0.394403 8 C -0.012450 -0.001283 0.000105 -0.031056 0.001381 0.545510 9 H -0.001283 0.000048 0.000008 -0.003673 0.000020 -0.023727 10 H 0.000105 0.000008 0.000000 0.001558 -0.000035 -0.024460 11 C -0.005456 -0.002502 0.000111 -0.007063 -0.000002 -0.007275 12 H 0.000336 0.000071 -0.000004 0.000050 0.000000 -0.000090 13 H 0.000338 0.000005 -0.000005 0.000075 0.000003 -0.002309 14 C 0.061081 -0.008402 -0.003161 -0.007274 0.000161 -0.007063 15 H -0.006282 0.000088 -0.000621 -0.002309 0.000021 0.000075 16 H -0.006380 -0.002928 -0.000347 -0.000090 -0.000006 0.000050 7 8 9 10 11 12 1 C 0.001381 -0.012450 -0.001283 0.000105 -0.005456 0.000336 2 H 0.000020 -0.001283 0.000048 0.000008 -0.002502 0.000071 3 H -0.000035 0.000105 0.000008 0.000000 0.000111 -0.000004 4 C -0.026405 -0.031056 -0.003673 0.001558 -0.007063 0.000050 5 H -0.003985 0.001381 0.000020 -0.000035 -0.000002 0.000000 6 C 0.394403 0.545510 -0.023727 -0.024460 -0.007275 -0.000090 7 H 0.608417 -0.027667 0.001909 -0.004712 0.000161 -0.000006 8 C -0.027667 4.806185 0.394097 0.391468 0.061087 -0.006381 9 H 0.001909 0.394097 0.602541 -0.024782 -0.008402 -0.002928 10 H -0.004712 0.391468 -0.024782 0.603419 -0.003162 -0.000348 11 C 0.000161 0.061087 -0.008402 -0.003162 4.812783 0.393742 12 H -0.000006 -0.006381 -0.002928 -0.000348 0.393742 0.607518 13 H 0.000021 -0.006282 0.000088 -0.000621 0.394131 -0.024540 14 C -0.000002 -0.005458 -0.002503 0.000111 0.549731 -0.024814 15 H 0.000003 0.000338 0.000005 -0.000005 -0.024576 0.001920 16 H 0.000000 0.000336 0.000071 -0.000004 -0.024814 -0.004996 13 14 15 16 1 C 0.000338 0.061081 -0.006282 -0.006380 2 H 0.000005 -0.008402 0.000088 -0.002928 3 H -0.000005 -0.003161 -0.000621 -0.000347 4 C 0.000075 -0.007274 -0.002309 -0.000090 5 H 0.000003 0.000161 0.000021 -0.000006 6 C -0.002309 -0.007063 0.000075 0.000050 7 H 0.000021 -0.000002 0.000003 0.000000 8 C -0.006282 -0.005458 0.000338 0.000336 9 H 0.000088 -0.002503 0.000005 0.000071 10 H -0.000621 0.000111 -0.000005 -0.000004 11 C 0.394131 0.549731 -0.024576 -0.024814 12 H -0.024540 -0.024814 0.001920 -0.004996 13 H 0.604134 -0.024576 -0.005061 0.001920 14 C -0.024576 4.812789 0.394131 0.393743 15 H -0.005061 0.394131 0.604132 -0.024540 16 H 0.001920 0.393743 -0.024540 0.607521 Mulliken charges: 1 1 C -0.109936 2 H 0.068511 3 H 0.061458 4 C -0.071186 5 H 0.056497 6 C -0.071187 7 H 0.056497 8 C -0.109932 9 H 0.068511 10 H 0.061459 11 C -0.128492 12 H 0.060469 13 H 0.062679 14 C -0.128494 15 H 0.062681 16 H 0.060465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020034 4 C -0.014689 6 C -0.014690 8 C 0.020039 11 C -0.005344 14 C -0.005349 APT charges: 1 1 C 0.011220 2 H 0.020008 3 H 0.045016 4 C -0.105762 5 H 0.041523 6 C -0.105789 7 H 0.041526 8 C 0.011234 9 H 0.020005 10 H 0.045019 11 C -0.070567 12 H 0.037639 13 H 0.020934 14 C -0.070579 15 H 0.020940 16 H 0.037632 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076243 4 C -0.064239 6 C -0.064262 8 C 0.076259 11 C -0.011994 14 C -0.012007 Electronic spatial extent (au): = 590.7491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2547 Y= 0.0000 Z= 0.1615 Tot= 0.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8010 YY= -34.5753 ZZ= -35.0004 XY= 0.0003 XZ= 1.4154 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0088 YY= 1.2169 ZZ= 0.7919 XY= 0.0003 XZ= 1.4154 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1523 YYY= 0.0000 ZZZ= 0.2574 XYY= 0.3848 XXY= 0.0002 XXZ= -0.7522 XZZ= 0.5571 YZZ= -0.0001 YYZ= -0.5555 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2224 YYYY= -291.7034 ZZZZ= -93.3973 XXXY= 0.0015 XXXZ= 8.5206 YYYX= 0.0015 YYYZ= 0.0002 ZZZX= 1.6392 ZZZY= -0.0005 XXYY= -110.1914 XXZZ= -73.3638 YYZZ= -65.8815 XXYZ= 0.0000 YYXZ= 2.4196 ZZXY= -0.0002 N-N= 2.274622020723D+02 E-N=-9.908426294496D+02 KE= 2.286072412282D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.025506 15.638182 2 O -11.025407 15.641062 3 O -11.014061 15.650666 4 O -11.013964 15.622547 5 O -11.013267 15.650650 6 O -11.012718 15.628024 7 O -1.044765 1.349833 8 O -0.966018 1.433701 9 O -0.931385 1.435027 10 O -0.797137 1.270904 11 O -0.749320 1.211193 12 O -0.670385 1.230110 13 O -0.631096 0.870627 14 O -0.599496 0.895010 15 O -0.547239 1.141595 16 O -0.522963 1.086237 17 O -0.521471 1.183021 18 O -0.472987 1.119016 19 O -0.447832 1.215389 20 O -0.441043 1.152977 21 O -0.431722 1.112855 22 O -0.251665 1.360758 23 O -0.249956 1.404237 24 V 0.256295 1.829396 25 V 0.289795 1.854724 26 V 0.463134 2.153766 27 V 0.601014 1.973414 28 V 0.636508 1.959071 29 V 0.653381 2.373181 30 V 0.671449 2.185942 31 V 0.715201 2.639576 32 V 0.729617 2.448664 33 V 0.755914 2.918096 34 V 0.794894 2.742466 35 V 0.839075 2.448477 36 V 0.885930 3.259187 37 V 0.929448 2.574104 38 V 0.950645 3.232976 39 V 1.022514 3.049687 40 V 1.071397 3.407367 Total kinetic energy from orbitals= 2.286072412282D+02 Exact polarizability: 40.345 0.001 49.490 7.850 -0.001 27.378 Approx polarizability: 38.315 0.000 48.196 9.063 -0.001 24.567 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 --- -969.3156 -6.7913 -5.1908 -2.9546 -0.0004 -0.0002 Low frequencies --- 0.0002 188.2838 290.0051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2967786 1.8479672 0.3266914 Diagonal vibrational hyperpolarizability: 49.1094953 0.0014250 6.1783547 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 -- -969.3156 188.2835 290.0051 Red. masses -- 7.0891 1.9986 4.3568 Frc consts -- 3.9244 0.0417 0.2159 IR Inten -- 7.4329 0.5666 1.5596 Raman Activ -- 176.2239 0.1819 1.9157 Depolar (P) -- 0.3736 0.7500 0.7500 Depolar (U) -- 0.5440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.10 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 2 1 -0.24 -0.07 0.19 0.09 0.11 0.02 0.04 0.13 -0.01 3 1 0.10 0.07 -0.03 0.05 0.03 0.14 0.35 0.16 -0.11 4 6 -0.03 0.12 -0.04 0.01 -0.02 0.05 0.12 0.06 -0.06 5 1 -0.09 0.01 0.06 -0.01 -0.09 0.10 0.24 0.03 -0.12 6 6 -0.03 -0.12 -0.04 -0.01 -0.02 -0.05 -0.12 0.06 0.06 7 1 -0.09 -0.01 0.06 0.01 -0.09 -0.10 -0.24 0.03 0.12 8 6 0.33 -0.10 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 9 1 -0.24 0.07 0.19 -0.09 0.11 -0.02 -0.04 0.13 0.01 10 1 0.10 -0.07 -0.03 -0.05 0.03 -0.14 -0.35 0.16 0.11 11 6 -0.32 0.14 0.11 0.06 -0.02 0.17 0.04 -0.20 -0.06 12 1 0.21 -0.03 -0.08 0.05 -0.28 0.36 0.01 -0.14 -0.08 13 1 0.21 -0.03 -0.05 0.18 0.24 0.31 -0.04 -0.26 -0.08 14 6 -0.32 -0.14 0.11 -0.06 -0.02 -0.17 -0.04 -0.20 0.06 15 1 0.21 0.03 -0.05 -0.18 0.24 -0.31 0.04 -0.26 0.08 16 1 0.21 0.03 -0.08 -0.05 -0.28 -0.36 -0.01 -0.14 0.08 4 5 6 A A A Frequencies -- 343.9568 441.1684 494.3276 Red. masses -- 2.8859 2.5776 2.5701 Frc consts -- 0.2012 0.2956 0.3700 IR Inten -- 1.4261 0.0834 4.1735 Raman Activ -- 6.8288 4.1051 4.3950 Depolar (P) -- 0.6069 0.6965 0.7500 Depolar (U) -- 0.7553 0.8211 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.04 0.04 0.02 -0.04 2 1 -0.15 0.14 0.16 -0.01 0.47 -0.06 0.28 0.03 -0.12 3 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.13 0.01 0.02 4 6 0.17 0.00 -0.09 -0.09 0.00 -0.05 -0.06 0.05 0.08 5 1 0.37 -0.03 -0.20 -0.15 -0.12 0.06 -0.24 0.01 0.23 6 6 0.17 0.00 -0.09 -0.09 0.00 -0.05 0.06 0.05 -0.08 7 1 0.37 0.03 -0.20 -0.15 0.12 0.06 0.24 0.01 -0.23 8 6 -0.04 -0.04 0.16 0.01 -0.22 0.04 -0.04 0.02 0.04 9 1 -0.15 -0.14 0.16 -0.01 -0.47 -0.06 -0.28 0.03 0.12 10 1 -0.03 -0.03 0.28 0.06 -0.21 0.33 0.13 0.01 -0.02 11 6 -0.12 0.00 -0.07 0.09 0.00 -0.01 -0.22 -0.07 0.05 12 1 -0.02 0.01 -0.14 0.06 0.01 0.01 -0.30 0.00 0.05 13 1 -0.25 0.00 -0.06 0.09 0.01 -0.01 -0.32 -0.07 0.07 14 6 -0.12 0.00 -0.07 0.09 0.00 -0.01 0.22 -0.07 -0.05 15 1 -0.25 0.00 -0.06 0.09 -0.01 -0.01 0.32 -0.07 -0.07 16 1 -0.02 -0.01 -0.14 0.06 -0.01 0.01 0.30 0.00 -0.05 7 8 9 A A A Frequencies -- 583.8244 669.9040 760.3787 Red. masses -- 2.8109 2.0465 1.0872 Frc consts -- 0.5645 0.5411 0.3704 IR Inten -- 0.0116 0.1137 1.8721 Raman Activ -- 4.5638 0.8755 7.0146 Depolar (P) -- 0.7500 0.7500 0.6807 Depolar (U) -- 0.8571 0.8571 0.8100 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.09 0.03 -0.07 0.07 0.00 0.00 0.01 2 1 0.27 -0.11 -0.11 0.09 -0.47 0.21 0.03 0.04 -0.02 3 1 0.00 -0.02 -0.14 -0.14 -0.05 -0.31 -0.02 -0.01 0.07 4 6 -0.13 -0.01 0.13 0.11 0.11 0.11 0.02 0.00 0.01 5 1 -0.37 -0.05 0.32 0.23 0.02 0.08 0.00 0.00 0.03 6 6 0.13 -0.01 -0.13 -0.11 0.11 -0.11 0.02 0.00 0.01 7 1 0.37 -0.05 -0.32 -0.23 0.02 -0.08 0.00 0.00 0.03 8 6 -0.10 -0.02 0.09 -0.03 -0.07 -0.07 0.00 0.00 0.01 9 1 -0.27 -0.11 0.11 -0.09 -0.47 -0.21 0.03 -0.04 -0.02 10 1 0.00 -0.02 0.14 0.14 -0.05 0.31 -0.02 0.01 0.07 11 6 0.14 0.04 -0.07 0.01 0.00 0.00 -0.03 0.00 -0.05 12 1 0.16 0.06 -0.09 -0.01 -0.01 0.01 -0.44 -0.08 0.25 13 1 0.13 0.00 -0.09 0.03 0.00 0.00 0.46 0.08 -0.06 14 6 -0.14 0.04 0.07 -0.01 0.00 0.00 -0.03 0.00 -0.05 15 1 -0.13 0.00 0.09 -0.03 0.00 0.00 0.46 -0.08 -0.06 16 1 -0.16 0.06 0.09 0.01 -0.01 -0.01 -0.44 0.08 0.25 10 11 12 A A A Frequencies -- 808.7777 921.3462 962.5071 Red. masses -- 1.2028 1.2356 1.5095 Frc consts -- 0.4635 0.6180 0.8239 IR Inten -- 8.7076 0.2474 0.6617 Raman Activ -- 6.7477 68.5735 4.1176 Depolar (P) -- 0.7479 0.1883 0.7500 Depolar (U) -- 0.8558 0.3169 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.02 -0.02 0.04 0.01 -0.04 -0.02 2 1 -0.21 -0.10 0.15 -0.28 -0.16 0.19 0.26 0.14 -0.18 3 1 0.32 0.09 -0.26 -0.35 -0.05 0.08 -0.40 -0.10 0.31 4 6 -0.07 0.00 0.04 -0.02 0.04 -0.01 0.12 0.03 -0.06 5 1 0.38 0.06 -0.28 -0.01 0.04 -0.02 -0.20 -0.02 0.18 6 6 -0.07 0.00 0.04 -0.02 -0.04 -0.01 -0.12 0.03 0.06 7 1 0.38 -0.06 -0.28 -0.01 -0.04 -0.02 0.20 -0.02 -0.18 8 6 0.00 -0.04 0.01 -0.02 0.02 0.04 -0.01 -0.04 0.02 9 1 -0.21 0.10 0.15 -0.28 0.16 0.19 -0.26 0.14 0.18 10 1 0.32 -0.09 -0.26 -0.35 0.05 0.08 0.40 -0.10 -0.31 11 6 0.02 0.00 -0.02 0.05 0.05 -0.03 0.03 0.01 -0.01 12 1 -0.04 0.00 0.02 0.30 -0.07 -0.09 0.08 0.01 -0.04 13 1 0.05 0.01 -0.02 0.33 0.03 -0.08 0.03 -0.02 -0.03 14 6 0.02 0.00 -0.02 0.05 -0.05 -0.03 -0.03 0.01 0.01 15 1 0.05 -0.01 -0.02 0.33 -0.03 -0.08 -0.03 -0.02 0.03 16 1 -0.04 0.00 0.02 0.30 0.07 -0.09 -0.08 0.01 0.04 13 14 15 A A A Frequencies -- 974.4925 1097.0716 1137.6218 Red. masses -- 1.0268 1.5541 1.1885 Frc consts -- 0.5745 1.1021 0.9062 IR Inten -- 0.0848 0.7630 11.8036 Raman Activ -- 2.7911 8.6848 3.1344 Depolar (P) -- 0.6210 0.1124 0.7500 Depolar (U) -- 0.7662 0.2021 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.12 0.01 0.05 0.00 -0.02 2 1 0.03 0.01 -0.02 0.18 -0.28 0.09 -0.29 -0.06 0.13 3 1 0.04 0.01 -0.02 -0.31 0.14 -0.43 -0.31 -0.05 0.18 4 6 0.00 0.00 0.00 0.05 0.09 0.01 -0.03 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 -0.04 0.15 0.06 0.05 -0.08 6 6 0.00 0.00 0.00 0.05 -0.09 0.01 0.03 0.00 -0.01 7 1 0.00 0.01 0.00 -0.02 0.04 0.15 -0.06 0.05 0.08 8 6 0.00 0.00 0.00 -0.03 -0.12 0.01 -0.05 0.00 0.02 9 1 0.03 -0.01 -0.02 0.18 0.28 0.09 0.29 -0.06 -0.13 10 1 0.04 -0.01 -0.02 -0.31 -0.14 -0.43 0.31 -0.05 -0.18 11 6 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.06 -0.01 -0.02 12 1 0.17 -0.43 0.16 -0.13 0.02 0.05 -0.31 0.10 0.12 13 1 -0.08 0.43 0.24 -0.11 0.03 0.04 -0.31 0.11 0.10 14 6 -0.01 0.00 -0.02 0.01 0.01 0.00 -0.06 -0.01 0.02 15 1 -0.08 -0.43 0.24 -0.11 -0.03 0.04 0.31 0.11 -0.10 16 1 0.17 0.43 0.16 -0.13 -0.02 0.05 0.31 0.10 -0.12 16 17 18 A A A Frequencies -- 1192.1693 1208.9805 1232.8710 Red. masses -- 1.2211 1.3018 1.1530 Frc consts -- 1.0225 1.1211 1.0325 IR Inten -- 4.0117 0.8641 16.8964 Raman Activ -- 5.1829 0.1609 0.9197 Depolar (P) -- 0.0495 0.7500 0.7439 Depolar (U) -- 0.0944 0.8571 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.05 0.01 0.04 -0.03 0.00 0.03 2 1 -0.16 -0.12 0.16 0.03 -0.06 0.04 0.45 -0.04 -0.12 3 1 0.39 0.04 -0.22 0.26 0.06 -0.23 0.03 0.02 -0.11 4 6 0.02 -0.03 -0.06 0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 -0.34 -0.19 0.26 -0.36 -0.08 0.25 0.18 -0.22 -0.04 6 6 0.02 0.03 -0.06 -0.05 0.00 0.06 -0.02 0.03 -0.02 7 1 -0.34 0.19 0.26 0.36 -0.08 -0.25 0.18 0.22 -0.04 8 6 -0.02 0.01 0.06 0.05 0.01 -0.04 -0.03 0.00 0.03 9 1 -0.16 0.12 0.16 -0.03 -0.06 -0.04 0.45 0.04 -0.12 10 1 0.39 -0.04 -0.22 -0.26 0.06 0.23 0.03 -0.02 -0.11 11 6 0.00 0.00 -0.01 0.05 -0.02 -0.03 -0.04 0.00 0.02 12 1 0.03 -0.01 -0.02 -0.32 0.05 0.14 0.26 -0.09 -0.10 13 1 0.07 -0.01 -0.03 -0.15 0.09 0.06 0.28 -0.11 -0.08 14 6 0.00 0.00 -0.01 -0.05 -0.02 0.03 -0.04 0.00 0.02 15 1 0.07 0.01 -0.03 0.15 0.09 -0.06 0.28 0.11 -0.08 16 1 0.03 0.01 -0.02 0.32 0.05 -0.14 0.26 0.10 -0.10 19 20 21 A A A Frequencies -- 1235.3012 1247.7746 1265.1019 Red. masses -- 1.1915 1.1581 1.4897 Frc consts -- 1.0713 1.0624 1.4048 IR Inten -- 0.2901 1.4053 2.2160 Raman Activ -- 0.5971 1.3350 6.6722 Depolar (P) -- 0.7500 0.7500 0.0974 Depolar (U) -- 0.8571 0.8571 0.1774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.02 0.04 0.00 -0.08 0.01 -0.02 2 1 0.26 0.11 -0.15 -0.28 -0.14 0.17 0.02 0.21 -0.14 3 1 0.18 -0.02 0.03 -0.11 0.04 -0.10 0.26 0.05 -0.08 4 6 0.00 0.02 0.02 0.01 -0.02 -0.02 0.06 0.10 0.04 5 1 0.16 0.05 -0.10 -0.20 -0.12 0.17 -0.16 0.48 -0.03 6 6 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.06 -0.10 0.04 7 1 -0.16 0.05 0.10 0.20 -0.12 -0.17 -0.16 -0.48 -0.03 8 6 0.04 -0.03 -0.02 -0.02 0.04 0.00 -0.08 -0.01 -0.02 9 1 -0.26 0.11 0.15 0.28 -0.14 -0.17 0.02 -0.21 -0.14 10 1 -0.18 -0.02 -0.03 0.11 0.04 0.10 0.26 -0.05 -0.08 11 6 0.06 -0.01 0.03 -0.02 0.01 0.06 -0.02 0.00 0.01 12 1 0.16 0.12 -0.11 0.40 0.01 -0.19 0.18 -0.07 -0.07 13 1 -0.51 -0.02 0.10 -0.25 -0.08 0.04 0.18 -0.08 -0.06 14 6 -0.06 -0.01 -0.03 0.02 0.01 -0.06 -0.02 0.00 0.01 15 1 0.51 -0.02 -0.10 0.25 -0.08 -0.04 0.18 0.08 -0.06 16 1 -0.16 0.12 0.11 -0.40 0.01 0.19 0.18 0.07 -0.07 22 23 24 A A A Frequencies -- 1286.7017 1472.0047 1473.3334 Red. masses -- 1.3817 1.3650 1.6086 Frc consts -- 1.3478 1.7426 2.0573 IR Inten -- 0.0451 0.3037 1.3142 Raman Activ -- 7.2589 0.2582 43.2609 Depolar (P) -- 0.7500 0.7500 0.0942 Depolar (U) -- 0.8571 0.8571 0.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 0.02 0.00 0.03 0.00 -0.02 0.06 2 1 -0.33 0.14 0.04 0.08 -0.10 0.06 0.33 -0.12 0.00 3 1 0.35 -0.10 0.25 -0.02 0.00 0.02 0.11 -0.02 0.04 4 6 0.02 0.07 0.03 -0.02 -0.01 -0.03 -0.04 0.03 -0.05 5 1 -0.24 0.30 0.06 -0.09 0.17 -0.09 -0.08 0.22 -0.15 6 6 -0.02 0.07 -0.03 0.02 -0.01 0.03 -0.04 -0.03 -0.05 7 1 0.24 0.30 -0.06 0.09 0.17 0.09 -0.08 -0.22 -0.15 8 6 -0.03 -0.10 0.00 -0.02 0.00 -0.03 0.00 0.02 0.06 9 1 0.33 0.14 -0.04 -0.08 -0.10 -0.06 0.33 0.12 0.00 10 1 -0.35 -0.10 -0.25 0.02 0.00 -0.02 0.11 0.02 0.04 11 6 -0.02 0.00 0.01 0.03 0.00 0.11 0.02 0.13 -0.01 12 1 0.06 -0.02 -0.02 -0.18 0.41 -0.04 -0.11 0.34 -0.05 13 1 0.03 0.00 0.00 0.15 -0.42 -0.14 -0.03 0.34 0.10 14 6 0.02 0.00 -0.01 -0.03 0.00 -0.11 0.02 -0.13 -0.01 15 1 -0.03 0.00 0.00 -0.15 -0.42 0.14 -0.03 -0.34 0.10 16 1 -0.06 -0.02 0.02 0.18 0.41 0.04 -0.11 -0.34 -0.05 25 26 27 A A A Frequencies -- 1488.5810 1539.7796 1694.0247 Red. masses -- 1.3644 1.4889 1.2259 Frc consts -- 1.7813 2.0798 2.0728 IR Inten -- 1.2523 0.2458 0.0473 Raman Activ -- 7.7443 14.2161 9.1040 Depolar (P) -- 0.7500 0.7245 0.7500 Depolar (U) -- 0.8571 0.8403 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.08 -0.06 0.00 -0.06 0.00 0.00 -0.02 2 1 0.26 -0.24 0.12 -0.18 0.25 -0.13 0.10 -0.37 0.11 3 1 -0.04 0.00 0.04 0.03 0.02 -0.09 0.21 -0.04 0.41 4 6 -0.04 -0.02 -0.06 0.05 0.01 0.06 -0.05 0.06 -0.06 5 1 -0.21 0.41 -0.24 0.20 -0.36 0.21 0.10 -0.32 0.08 6 6 0.04 -0.02 0.06 0.05 -0.01 0.06 0.05 0.06 0.06 7 1 0.21 0.41 0.24 0.20 0.36 0.21 -0.10 -0.32 -0.08 8 6 -0.05 0.01 -0.08 -0.06 0.00 -0.06 0.00 0.00 0.02 9 1 -0.26 -0.24 -0.12 -0.18 -0.25 -0.13 -0.10 -0.37 -0.11 10 1 0.04 0.00 -0.04 0.03 -0.02 -0.09 -0.21 -0.04 -0.41 11 6 -0.02 0.00 -0.04 -0.01 0.10 0.00 0.00 0.00 0.00 12 1 0.13 -0.17 -0.01 0.04 0.25 -0.11 0.01 0.00 -0.01 13 1 -0.06 0.15 0.05 0.08 0.25 0.07 0.01 0.00 0.00 14 6 0.02 0.00 0.04 -0.01 -0.10 0.00 0.00 0.00 0.00 15 1 0.06 0.15 -0.05 0.08 -0.25 0.07 -0.01 0.00 0.00 16 1 -0.13 -0.17 0.01 0.04 -0.25 -0.11 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1732.3871 1747.9118 1834.6602 Red. masses -- 1.8095 1.1076 1.4123 Frc consts -- 3.1997 1.9938 2.8009 IR Inten -- 8.9741 0.1211 0.4750 Raman Activ -- 14.2492 4.4603 16.9158 Depolar (P) -- 0.3063 0.7500 0.2000 Depolar (U) -- 0.4689 0.8571 0.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.06 0.07 2 1 0.09 -0.21 0.01 0.01 0.00 0.00 -0.02 0.40 -0.10 3 1 0.27 -0.06 0.36 0.00 0.00 0.00 -0.13 -0.04 -0.34 4 6 -0.03 0.18 -0.02 0.00 0.00 0.00 -0.03 0.04 -0.03 5 1 0.18 -0.27 0.15 0.00 0.01 0.00 0.02 -0.04 -0.01 6 6 -0.03 -0.18 -0.02 0.00 0.00 0.00 -0.03 -0.04 -0.03 7 1 0.18 0.27 0.15 0.00 0.01 0.00 0.02 0.04 -0.01 8 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.06 0.07 9 1 0.09 0.21 0.01 -0.01 0.00 0.00 -0.02 -0.40 -0.10 10 1 0.27 0.06 0.36 0.00 0.00 0.00 -0.13 0.04 -0.34 11 6 0.03 0.00 -0.01 -0.01 -0.07 0.00 0.02 0.07 -0.01 12 1 -0.05 -0.14 0.13 0.01 0.38 -0.31 -0.04 -0.19 0.22 13 1 -0.12 -0.14 -0.07 0.19 0.39 0.24 -0.16 -0.19 -0.15 14 6 0.03 0.00 -0.01 0.01 -0.07 0.00 0.02 -0.07 -0.01 15 1 -0.12 0.14 -0.07 -0.19 0.39 -0.24 -0.16 0.19 -0.15 16 1 -0.05 0.14 0.13 -0.01 0.38 0.31 -0.04 0.19 0.22 31 32 33 A A A Frequencies -- 1905.6195 1922.5685 3639.0931 Red. masses -- 2.3026 2.5977 1.0531 Frc consts -- 4.9265 5.6572 8.2168 IR Inten -- 7.0612 8.8776 3.3014 Raman Activ -- 24.6380 10.2603 11.0266 Depolar (P) -- 0.7488 0.7500 0.7500 Depolar (U) -- 0.8564 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 0.10 -0.10 0.11 -0.01 0.01 -0.01 2 1 0.04 -0.27 0.04 -0.03 0.39 -0.01 0.04 0.05 0.12 3 1 0.07 0.07 0.17 -0.15 -0.11 -0.34 0.01 -0.15 -0.02 4 6 0.05 -0.11 0.04 -0.11 0.11 -0.12 0.00 0.00 0.00 5 1 -0.05 0.09 -0.02 0.06 -0.34 0.02 0.03 0.03 0.05 6 6 0.05 0.11 0.04 0.11 0.11 0.12 0.00 0.00 0.00 7 1 -0.05 -0.09 -0.02 -0.06 -0.34 -0.02 -0.03 0.03 -0.05 8 6 -0.05 -0.07 -0.06 -0.10 -0.10 -0.11 0.01 0.01 0.01 9 1 0.04 0.27 0.04 0.03 0.39 0.01 -0.04 0.05 -0.12 10 1 0.07 -0.07 0.17 0.15 -0.11 0.34 -0.01 -0.15 0.02 11 6 0.01 0.18 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 12 1 0.04 -0.25 0.31 0.02 0.00 -0.01 0.21 0.24 0.36 13 1 -0.16 -0.25 -0.26 0.01 0.00 0.00 -0.05 0.23 -0.40 14 6 0.01 -0.18 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 15 1 -0.16 0.25 -0.26 -0.01 0.00 0.00 0.05 0.23 0.40 16 1 0.04 0.25 0.31 -0.02 0.00 0.01 -0.21 0.24 -0.36 34 35 36 A A A Frequencies -- 3652.8684 3658.5175 3670.9591 Red. masses -- 1.0638 1.0631 1.0762 Frc consts -- 8.3635 8.3840 8.5444 IR Inten -- 24.0411 5.0715 7.4879 Raman Activ -- 5.4591 57.6119 64.6534 Depolar (P) -- 0.7500 0.2760 0.1017 Depolar (U) -- 0.8571 0.4326 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.02 -0.03 0.03 0.00 0.00 0.00 2 1 -0.13 -0.16 -0.38 -0.14 -0.17 -0.40 0.00 0.00 -0.01 3 1 -0.03 0.49 0.05 -0.04 0.52 0.05 0.00 0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.07 -0.07 -0.10 -0.05 -0.05 -0.08 0.00 -0.01 -0.01 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.07 0.10 -0.05 0.05 -0.08 0.00 0.01 -0.01 8 6 -0.02 -0.03 -0.03 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.13 -0.16 0.38 -0.14 0.17 -0.40 0.00 0.00 -0.01 10 1 0.03 0.49 -0.05 -0.04 -0.52 0.05 0.00 -0.02 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.05 0.00 12 1 0.07 0.08 0.12 0.01 0.01 0.01 -0.22 -0.25 -0.38 13 1 -0.02 0.08 -0.13 0.00 0.01 -0.01 0.05 -0.24 0.42 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 15 1 0.02 0.08 0.13 0.00 -0.01 -0.01 0.05 0.24 0.42 16 1 -0.07 0.08 -0.12 0.01 -0.01 0.01 -0.22 0.25 -0.38 37 38 39 A A A Frequencies -- 3711.2786 3725.1423 3807.5638 Red. masses -- 1.0957 1.1010 1.1212 Frc consts -- 8.8920 9.0014 9.5768 IR Inten -- 0.0024 4.1455 0.0007 Raman Activ -- 29.9884 88.3629 37.5772 Depolar (P) -- 0.7500 0.1886 0.7500 Depolar (U) -- 0.8571 0.3174 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 2 1 -0.04 -0.05 -0.10 -0.03 -0.04 -0.08 0.06 0.07 0.18 3 1 -0.01 0.10 0.01 -0.01 0.06 0.01 -0.01 0.18 0.02 4 6 -0.03 -0.02 -0.05 -0.03 -0.03 -0.05 0.00 0.00 0.00 5 1 0.33 0.32 0.51 0.33 0.33 0.52 0.01 0.00 0.01 6 6 0.03 -0.02 0.05 -0.03 0.03 -0.05 0.00 0.00 0.00 7 1 -0.33 0.32 -0.51 0.33 -0.33 0.52 -0.01 0.00 -0.01 8 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 0.02 9 1 0.04 -0.05 0.10 -0.03 0.04 -0.08 -0.06 0.07 -0.18 10 1 0.01 0.10 -0.01 -0.01 -0.06 0.01 0.01 0.18 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 12 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.20 0.23 0.34 13 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.05 -0.23 0.40 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.06 15 1 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.05 -0.23 -0.40 16 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.20 0.23 -0.34 40 41 42 A A A Frequencies -- 3810.6451 3812.2038 3818.5414 Red. masses -- 1.1187 1.1176 1.1178 Frc consts -- 9.5715 9.5698 9.6034 IR Inten -- 0.2178 0.3662 0.0293 Raman Activ -- 6.8905 59.3341 20.4456 Depolar (P) -- 0.7500 0.6533 0.7464 Depolar (U) -- 0.8571 0.7903 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 1 0.15 0.18 0.43 0.16 0.19 0.46 -0.02 -0.02 -0.06 3 1 -0.03 0.42 0.04 -0.03 0.46 0.04 0.00 -0.06 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.02 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.02 0.02 -0.01 0.02 0.00 0.00 0.00 8 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 9 1 -0.15 0.18 -0.43 0.16 -0.19 0.46 -0.02 0.02 -0.06 10 1 0.03 0.43 -0.04 -0.03 -0.46 0.04 0.00 0.06 -0.01 11 6 0.01 0.00 0.03 0.00 0.00 0.01 0.02 0.00 0.07 12 1 -0.08 -0.10 -0.14 -0.03 -0.03 -0.04 -0.21 -0.25 -0.36 13 1 -0.02 0.10 -0.16 -0.01 0.04 -0.06 -0.05 0.25 -0.43 14 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.02 0.00 0.07 15 1 0.02 0.10 0.16 -0.01 -0.04 -0.06 -0.05 -0.25 -0.43 16 1 0.08 -0.10 0.14 -0.03 0.03 -0.04 -0.21 0.25 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 407.83842 496.46678 765.33041 X 0.99973 0.00002 0.02303 Y -0.00002 1.00000 0.00000 Z -0.02303 0.00000 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21237 0.17446 0.11317 Rotational constants (GHZ): 4.42514 3.63517 2.35812 1 imaginary frequencies ignored. Zero-point vibrational energy 433408.5 (Joules/Mol) 103.58713 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.90 417.25 494.88 634.74 711.23 (Kelvin) 839.99 963.84 1094.01 1163.65 1325.61 1384.83 1402.08 1578.44 1636.78 1715.26 1739.45 1773.82 1777.32 1795.27 1820.20 1851.27 2117.88 2119.80 2141.73 2215.40 2437.32 2492.52 2514.85 2639.66 2741.76 2766.14 5235.84 5255.66 5263.78 5281.68 5339.70 5359.64 5478.23 5482.66 5484.90 5494.02 Zero-point correction= 0.165077 (Hartree/Particle) Thermal correction to Energy= 0.170560 Thermal correction to Enthalpy= 0.171504 Thermal correction to Gibbs Free Energy= 0.136288 Sum of electronic and zero-point Energies= -229.871817 Sum of electronic and thermal Energies= -229.866334 Sum of electronic and thermal Enthalpies= -229.865389 Sum of electronic and thermal Free Energies= -229.900605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.028 20.616 74.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 105.251 14.654 8.447 Vibration 1 0.633 1.856 2.245 Vibration 2 0.686 1.692 1.474 Vibration 3 0.723 1.588 1.194 Vibration 4 0.801 1.380 0.823 Vibration 5 0.850 1.263 0.672 Vibration 6 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.205016D-62 -62.688212 -144.344943 Total V=0 0.174417D+14 13.241588 30.489884 Vib (Bot) 0.497772D-75 -75.302970 -173.391496 Vib (Bot) 1 0.106363D+01 0.026792 0.061691 Vib (Bot) 2 0.659412D+00 -0.180843 -0.416407 Vib (Bot) 3 0.538495D+00 -0.268819 -0.618978 Vib (Bot) 4 0.391484D+00 -0.407286 -0.937811 Vib (Bot) 5 0.334148D+00 -0.476061 -1.096171 Vib (Bot) 6 0.260006D+00 -0.585016 -1.347049 Vib (V=0) 0.423478D+01 0.626831 1.443332 Vib (V=0) 1 0.167529D+01 0.224091 0.515989 Vib (V=0) 2 0.132754D+01 0.123048 0.283328 Vib (V=0) 3 0.123483D+01 0.091607 0.210934 Vib (V=0) 4 0.113503D+01 0.055006 0.126657 Vib (V=0) 5 0.110138D+01 0.041936 0.096562 Vib (V=0) 6 0.106356D+01 0.026763 0.061625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140916D+06 5.148960 11.855919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220956 -0.000062490 0.000040401 2 1 -0.000001842 0.000000147 -0.000000175 3 1 -0.000032236 0.000000121 0.000018682 4 6 -0.000189174 0.000185442 -0.000043185 5 1 0.000034488 0.000004955 -0.000022926 6 6 -0.000189325 -0.000183670 -0.000042164 7 1 0.000033826 -0.000005104 -0.000022536 8 6 0.000219469 0.000061831 0.000038310 9 1 -0.000001049 0.000000236 -0.000000489 10 1 -0.000033079 0.000000195 0.000018868 11 6 -0.000113221 0.000224475 0.000027081 12 1 0.000026559 -0.000015128 -0.000002336 13 1 0.000056663 -0.000009017 -0.000015956 14 6 -0.000116565 -0.000225701 0.000026177 15 1 0.000055713 0.000009059 -0.000016046 16 1 0.000028817 0.000014650 -0.000003707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225701 RMS 0.000090786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182449 RMS 0.000038071 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 --- -0.10555 0.00300 0.01587 0.01619 0.02034 Eigenvalues --- 0.02489 0.02990 0.03295 0.03717 0.03883 Eigenvalues --- 0.04324 0.04370 0.04721 0.06021 0.06798 Eigenvalues --- 0.07183 0.07282 0.07448 0.07712 0.07798 Eigenvalues --- 0.08301 0.08758 0.10033 0.12258 0.15627 Eigenvalues --- 0.16416 0.18544 0.21752 0.44191 0.48174 Eigenvalues --- 0.48358 0.48398 0.48545 0.48562 0.48584 Eigenvalues --- 0.49600 0.49656 0.49685 0.49862 0.65232 Eigenvalues --- 0.66139 0.68602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D39 D43 1 0.59115 0.59114 0.16758 -0.16004 0.16002 R14 D2 D20 D1 D23 1 -0.15350 -0.15101 0.15101 -0.12750 0.12749 Angle between quadratic step and forces= 81.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035754 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 0.00000 0.00000 -0.00001 -0.00001 2.03948 R2 2.04661 0.00000 0.00000 -0.00001 -0.00001 2.04660 R3 2.56425 0.00018 0.00000 0.00008 0.00008 2.56433 R4 4.18760 -0.00004 0.00000 0.00115 0.00115 4.18876 R5 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 R6 2.68572 -0.00010 0.00000 0.00005 0.00005 2.68577 R7 2.04636 0.00000 0.00000 0.00000 0.00000 2.04637 R8 2.56425 0.00018 0.00000 0.00007 0.00007 2.56433 R9 2.03949 0.00000 0.00000 -0.00001 -0.00001 2.03948 R10 2.04661 0.00000 0.00000 -0.00001 -0.00001 2.04660 R11 4.18751 -0.00004 0.00000 0.00125 0.00125 4.18876 R12 2.04152 0.00000 0.00000 0.00001 0.00001 2.04152 R13 2.04119 0.00000 0.00000 0.00002 0.00002 2.04120 R14 2.56899 0.00018 0.00000 0.00004 0.00004 2.56903 R15 2.04119 0.00000 0.00000 0.00002 0.00002 2.04120 R16 2.04152 0.00000 0.00000 0.00001 0.00001 2.04152 A1 1.99565 0.00000 0.00000 0.00004 0.00004 1.99569 A2 2.11352 -0.00001 0.00000 0.00001 0.00001 2.11353 A3 1.48320 -0.00001 0.00000 -0.00035 -0.00035 1.48285 A4 2.09864 -0.00001 0.00000 -0.00004 -0.00004 2.09860 A5 1.81307 0.00001 0.00000 0.00027 0.00027 1.81335 A6 1.77009 0.00003 0.00000 0.00006 0.00006 1.77014 A7 2.08281 0.00000 0.00000 -0.00013 -0.00013 2.08269 A8 2.11454 -0.00001 0.00000 0.00009 0.00009 2.11463 A9 2.05660 0.00001 0.00000 -0.00010 -0.00010 2.05650 A10 2.05661 0.00001 0.00000 -0.00010 -0.00010 2.05650 A11 2.11453 -0.00001 0.00000 0.00010 0.00010 2.11463 A12 2.08281 0.00000 0.00000 -0.00013 -0.00013 2.08269 A13 2.11352 0.00000 0.00000 0.00001 0.00001 2.11353 A14 2.09864 -0.00001 0.00000 -0.00004 -0.00004 2.09860 A15 1.77008 0.00003 0.00000 0.00006 0.00006 1.77014 A16 1.99565 0.00000 0.00000 0.00004 0.00004 1.99569 A17 1.48325 -0.00001 0.00000 -0.00040 -0.00040 1.48285 A18 1.81304 0.00001 0.00000 0.00031 0.00031 1.81335 A19 1.56031 0.00001 0.00000 -0.00023 -0.00023 1.56008 A20 1.60202 0.00004 0.00000 0.00040 0.00040 1.60242 A21 1.90787 -0.00001 0.00000 -0.00003 -0.00003 1.90784 A22 2.00619 0.00000 0.00000 0.00005 0.00005 2.00624 A23 2.09927 -0.00001 0.00000 -0.00014 -0.00014 2.09912 A24 2.09853 -0.00001 0.00000 0.00004 0.00004 2.09857 A25 1.90788 -0.00001 0.00000 -0.00004 -0.00004 1.90784 A26 1.60195 0.00004 0.00000 0.00047 0.00047 1.60242 A27 1.56033 0.00001 0.00000 -0.00025 -0.00025 1.56008 A28 2.09854 -0.00001 0.00000 0.00003 0.00003 2.09857 A29 2.09926 -0.00001 0.00000 -0.00014 -0.00014 2.09912 A30 2.00620 0.00000 0.00000 0.00005 0.00005 2.00624 D1 -2.84434 0.00000 0.00000 -0.00096 -0.00096 -2.84531 D2 0.56021 0.00001 0.00000 -0.00035 -0.00035 0.55987 D3 -0.13303 -0.00004 0.00000 -0.00095 -0.00095 -0.13398 D4 -3.01166 -0.00002 0.00000 -0.00033 -0.00033 -3.01199 D5 1.85046 -0.00001 0.00000 -0.00059 -0.00059 1.84987 D6 -1.02817 0.00001 0.00000 0.00003 0.00003 -1.02814 D7 -1.21827 0.00000 0.00000 0.00002 0.00002 -1.21824 D8 2.91797 0.00000 0.00000 -0.00020 -0.00020 2.91777 D9 0.91188 -0.00001 0.00000 -0.00024 -0.00024 0.91164 D10 3.07767 0.00000 0.00000 0.00006 0.00006 3.07773 D11 0.93072 0.00000 0.00000 -0.00016 -0.00016 0.93056 D12 -1.07537 -0.00001 0.00000 -0.00020 -0.00020 -1.07557 D13 0.88910 0.00000 0.00000 -0.00003 -0.00003 0.88907 D14 -1.25785 -0.00001 0.00000 -0.00025 -0.00025 -1.25810 D15 3.01925 -0.00001 0.00000 -0.00030 -0.00030 3.01895 D16 2.88244 -0.00002 0.00000 -0.00061 -0.00061 2.88183 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -2.88244 0.00002 0.00000 0.00060 0.00060 -2.88183 D20 -0.56022 -0.00001 0.00000 0.00036 0.00036 -0.55987 D21 3.01166 0.00002 0.00000 0.00033 0.00033 3.01199 D22 1.02822 -0.00001 0.00000 -0.00008 -0.00008 1.02814 D23 2.84435 0.00000 0.00000 0.00096 0.00096 2.84531 D24 0.13305 0.00004 0.00000 0.00093 0.00093 0.13398 D25 -1.85039 0.00001 0.00000 0.00052 0.00052 -1.84987 D26 -3.01943 0.00001 0.00000 0.00047 0.00047 -3.01896 D27 1.25767 0.00001 0.00000 0.00043 0.00043 1.25810 D28 -0.88929 0.00001 0.00000 0.00022 0.00022 -0.88907 D29 -0.91206 0.00001 0.00000 0.00041 0.00041 -0.91164 D30 -2.91814 0.00000 0.00000 0.00037 0.00037 -2.91777 D31 1.21808 0.00000 0.00000 0.00016 0.00016 1.21824 D32 1.07521 0.00001 0.00000 0.00037 0.00037 1.07557 D33 -0.93088 0.00000 0.00000 0.00032 0.00032 -0.93056 D34 -3.07784 0.00000 0.00000 0.00011 0.00011 -3.07773 D35 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 1.81583 0.00003 0.00000 0.00047 0.00047 1.81630 D37 -1.76367 0.00000 0.00000 0.00031 0.00031 -1.76336 D38 1.76384 0.00000 0.00000 -0.00048 -0.00048 1.76336 D39 -2.70362 0.00004 0.00000 0.00010 0.00010 -2.70353 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 -1.81570 -0.00003 0.00000 -0.00060 -0.00060 -1.81630 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 2.70372 -0.00004 0.00000 -0.00020 -0.00020 2.70353 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-8.666247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0792 -DE/DX = 0.0 ! ! R2 R(1,3) 1.083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3569 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.216 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4212 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3569 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0793 -DE/DX = 0.0 ! ! R10 R(8,10) 1.083 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2159 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0803 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0801 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3594 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.096 -DE/DX = 0.0 ! ! A3 A(2,1,14) 84.981 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.2434 -DE/DX = 0.0 ! ! A5 A(3,1,14) 103.8815 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.4184 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.3364 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1542 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.8347 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.8348 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1537 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.3364 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.0956 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.2435 -DE/DX = 0.0 ! ! A15 A(6,8,11) 101.4181 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.3425 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.9842 -DE/DX = 0.0 ! ! A18 A(10,8,11) 103.8797 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.3992 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.7889 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.3128 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.9464 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.279 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.237 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.3135 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.7851 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.4003 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.2377 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.2788 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9467 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -162.9689 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 32.0978 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -7.622 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.5553 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 106.0234 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -58.9099 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.8015 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.1874 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 52.2469 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.3373 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.3262 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -61.6142 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 50.9418 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -72.0693 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 172.9903 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 165.1514 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0006 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0005 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -165.1514 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -32.0985 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.5557 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 58.9127 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 162.9693 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 7.6234 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -106.0195 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -173.0006 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 72.0593 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -50.9524 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -52.2571 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.1972 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.791 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 61.6048 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.3354 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.3471 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0058 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 104.0392 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.0506 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 101.0604 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.9061 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.004 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -104.0317 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0018 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.9119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|STO-3G|C6H10|ZM714|10-Feb-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq||T itle Card Required||0,1|C,-1.6839781219,0.3530510123,-0.0357454614|H,- 1.3331634214,0.7332335117,0.9114454582|H,-1.61900382,-0.7233195101,-0. 1364283118|C,-2.5624518132,1.0584448245,-0.7920468308|H,-3.106823464,0 .5549578739,-1.5812294143|C,-2.5571405092,2.4796562119,-0.7918551176|H ,-3.0977249471,2.9874129179,-1.580904978|C,-1.6734060783,3.1782520839, -0.0353672431|H,-1.3254497666,2.7951930415,0.9117199688|H,-1.600384768 2,4.2541349197,-0.1357493662|C,0.2605556986,2.4382800516,-0.8244106562 |H,0.7736909144,2.9810416723,-0.0438968949|H,0.1306271962,2.9827688388 ,-1.7481929977|C,0.2555244429,1.078839959,-0.8245062871|H,0.1215998734 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File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 09:59:27 2017.