Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9732. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq rpm6 scrf=check guess=tcheck geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,70=5,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4395 0.78129 -0.25471 H 1.18436 1.33424 -1.15001 H 1.86034 1.38753 0.53695 C 1.53475 -0.57476 -0.25276 H 2.04651 -1.11161 0.53625 H 1.36945 -1.15772 -1.15091 C -0.52899 1.39535 0.5121 H -0.49687 2.47209 0.41292 C -1.3062 0.62412 -0.29291 H -1.91608 1.07254 -1.07739 C -0.30243 -1.44406 0.51686 H -0.10854 -2.50486 0.42557 C -1.19392 -0.80801 -0.28962 H -1.72619 -1.35004 -1.07125 H -0.11383 1.03818 1.44854 H 0.04455 -1.02388 1.45558 Add virtual bond connecting atoms C7 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.11D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms H15 and H3 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3594 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3195 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.2024 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1733 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.311 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.359 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.4365 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.36 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2285 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8108 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 86.2633 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 113.1305 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.0378 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 86.3663 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.9153 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 98.9956 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 121.9172 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.6589 calculate D2E/DX2 analytically ! ! A11 A(1,4,11) 109.8941 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.6116 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1651 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 86.7428 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 70.7184 calculate D2E/DX2 analytically ! ! A16 A(6,4,11) 87.0979 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 114.1954 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 102.6676 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 98.4441 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 121.8385 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 113.2965 calculate D2E/DX2 analytically ! ! A22 A(9,7,15) 122.9121 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 120.8482 calculate D2E/DX2 analytically ! ! A24 A(7,9,13) 121.3124 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 117.0943 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 102.1665 calculate D2E/DX2 analytically ! ! A27 A(4,11,13) 99.0364 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 121.7235 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 113.2742 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 122.7743 calculate D2E/DX2 analytically ! ! A31 A(9,13,11) 121.2537 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 117.126 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 120.8478 calculate D2E/DX2 analytically ! ! A34 A(3,15,7) 86.1881 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 162.5991 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.6705 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -98.5298 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -124.8066 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.7054 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -162.634 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,11) 98.1657 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 71.8889 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) -99.1702 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) 98.9012 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,11) -0.2991 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,16) -26.5759 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) -72.9143 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) 125.1571 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,11) 25.9568 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,16) -0.32 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,8) -54.6834 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,9) 70.7658 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 59.9132 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,9) -174.6376 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,8) -177.243 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,9) -51.7939 calculate D2E/DX2 analytically ! ! D23 D(7,3,15,1) 52.2907 calculate D2E/DX2 analytically ! ! D24 D(1,4,11,12) 177.7666 calculate D2E/DX2 analytically ! ! D25 D(1,4,11,13) 52.3899 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,12) -59.3752 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,13) 175.2481 calculate D2E/DX2 analytically ! ! D28 D(6,4,11,12) 55.046 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,13) -70.3306 calculate D2E/DX2 analytically ! ! D30 D(1,7,9,10) -109.9154 calculate D2E/DX2 analytically ! ! D31 D(1,7,9,13) 59.9082 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,10) 0.7644 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,13) 170.588 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,10) 163.7897 calculate D2E/DX2 analytically ! ! D35 D(15,7,9,13) -26.3867 calculate D2E/DX2 analytically ! ! D36 D(8,7,15,3) -77.6403 calculate D2E/DX2 analytically ! ! D37 D(9,7,15,3) 118.0262 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,11) -0.1982 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,14) -170.2115 calculate D2E/DX2 analytically ! ! D40 D(10,9,13,11) 169.9917 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,14) -0.0216 calculate D2E/DX2 analytically ! ! D42 D(4,11,13,9) -60.5578 calculate D2E/DX2 analytically ! ! D43 D(4,11,13,14) 109.0854 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,9) -170.996 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,14) -1.3528 calculate D2E/DX2 analytically ! ! D46 D(16,11,13,9) 27.1101 calculate D2E/DX2 analytically ! ! D47 D(16,11,13,14) -163.2467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.439496 0.781287 -0.254707 2 1 0 1.184362 1.334241 -1.150013 3 1 0 1.860336 1.387532 0.536945 4 6 0 1.534748 -0.574764 -0.252760 5 1 0 2.046511 -1.111611 0.536252 6 1 0 1.369450 -1.157717 -1.150905 7 6 0 -0.528988 1.395353 0.512103 8 1 0 -0.496866 2.472093 0.412918 9 6 0 -1.306196 0.624118 -0.292914 10 1 0 -1.916076 1.072541 -1.077386 11 6 0 -0.302425 -1.444062 0.516856 12 1 0 -0.108540 -2.504864 0.425565 13 6 0 -1.193920 -0.808012 -0.289619 14 1 0 -1.726194 -1.350043 -1.071253 15 1 0 -0.113825 1.038185 1.448544 16 1 0 0.044553 -1.023879 1.455576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082785 0.000000 3 H 1.082290 1.818133 0.000000 4 C 1.359394 2.138255 2.140151 0.000000 5 H 2.139427 3.093377 2.506068 1.082888 0.000000 6 H 2.137244 2.498822 3.093234 1.083431 1.818526 7 C 2.200001 2.387872 2.389466 2.953876 3.594252 8 H 2.655945 2.562028 2.597702 3.722085 4.396238 9 C 2.750452 2.727961 3.361308 3.083811 3.865348 10 H 3.467202 3.112311 4.119050 3.911753 4.803795 11 C 2.929467 3.564822 3.563125 2.173291 2.372425 12 H 3.695670 4.346581 4.363442 2.624082 2.568589 13 C 3.076032 3.314476 3.851247 2.738867 3.357771 14 H 3.902680 3.960167 4.789970 3.450323 4.107825 15 H 2.319454 2.919835 2.202355 2.865978 3.181344 16 H 2.851238 3.694454 3.155290 2.311017 2.204697 6 7 8 9 10 6 H 0.000000 7 C 3.589962 0.000000 8 H 4.370835 1.081776 0.000000 9 C 3.327186 1.359010 2.137341 0.000000 10 H 3.971667 2.134173 2.488756 1.090153 0.000000 11 C 2.378778 2.848444 3.922356 2.437345 3.388033 12 H 2.546472 3.923768 4.992100 3.426532 4.280640 13 C 2.726715 2.437152 3.426154 1.436528 2.162999 14 H 3.102635 3.387849 4.280506 2.163220 2.430022 15 H 3.712038 1.084828 1.809788 2.150785 3.103162 16 H 2.926945 2.659281 3.688101 2.756381 3.828177 11 12 13 14 15 11 C 0.000000 12 H 1.082232 0.000000 13 C 1.360046 2.137486 0.000000 14 H 2.134959 2.488148 1.089984 0.000000 15 H 2.658037 3.687778 2.756131 3.827890 0.000000 16 H 1.085423 1.810435 2.150842 3.102707 2.068149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439497 -0.781285 -0.254707 2 1 0 -1.184364 -1.334240 -1.150013 3 1 0 -1.860338 -1.387530 0.536945 4 6 0 -1.534747 0.574766 -0.252760 5 1 0 -2.046510 1.111614 0.536252 6 1 0 -1.369449 1.157719 -1.150905 7 6 0 0.528986 -1.395354 0.512103 8 1 0 0.496863 -2.472094 0.412918 9 6 0 1.306195 -0.624120 -0.292914 10 1 0 1.916075 -1.072543 -1.077386 11 6 0 0.302427 1.444062 0.516856 12 1 0 0.108543 2.504864 0.425565 13 6 0 1.193921 0.808010 -0.289619 14 1 0 1.726196 1.350041 -1.071253 15 1 0 0.113824 -1.038185 1.448544 16 1 0 -0.044552 1.023879 1.455576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3509741 3.7932759 2.4143932 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.720255037755 -1.476415098937 -0.481326350886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.238122973668 -2.521347333502 -2.173209496015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.515528834133 -2.622051111387 1.014679121665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.900251986623 1.086150141204 -0.477647054105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.867342617006 2.100645171004 1.013369541455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.587882641427 2.187771264024 -2.174895131726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.999639149881 -2.636836376616 0.967734545072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.938934790631 -4.671580016076 0.780302058582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.468351263568 -1.179415302214 -0.553527117245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.620856364511 -2.026813423213 -2.035964356162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 0.571503922151 2.728880893104 0.976716413382 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.205116909150 4.733506618246 0.804201424984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 2.256183799054 1.526918453126 -0.547300469637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.262037183674 2.551207325041 -2.024374665789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.215095634001 -1.961885679789 2.737351574678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.084190477393 1.934850927655 2.750640128844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7506620189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 SCF restart from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109684799304 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.67D-03 Max=2.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.71D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.58D-05 Max=7.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.41D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.58D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.29D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=8.98D-08 Max=9.12D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.74D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05908 -0.95699 -0.93256 -0.80525 -0.75241 Alpha occ. eigenvalues -- -0.65963 -0.62061 -0.58885 -0.53574 -0.51469 Alpha occ. eigenvalues -- -0.50667 -0.46097 -0.45647 -0.43941 -0.42888 Alpha occ. eigenvalues -- -0.33436 -0.33138 Alpha virt. eigenvalues -- 0.01648 0.03686 0.09359 0.17797 0.19504 Alpha virt. eigenvalues -- 0.20996 0.21471 0.21682 0.21971 0.22226 Alpha virt. eigenvalues -- 0.22875 0.23633 0.23683 0.23895 0.24609 Alpha virt. eigenvalues -- 0.24619 0.24908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05908 -0.95699 -0.93256 -0.80525 -0.75241 1 1 C 1S 0.27622 0.50732 -0.12368 -0.12329 -0.40819 2 1PX 0.03936 -0.04826 -0.03221 0.05269 0.00389 3 1PY 0.06898 0.15070 0.06986 -0.07329 0.28799 4 1PZ 0.01249 -0.00268 -0.00874 0.05776 -0.00144 5 2 H 1S 0.11903 0.19101 -0.08351 -0.05483 -0.27445 6 3 H 1S 0.11387 0.20450 -0.08084 -0.01303 -0.29255 7 4 C 1S 0.27860 0.51429 0.08824 -0.11518 0.40849 8 1PX 0.04929 -0.02615 0.02567 0.04208 -0.04790 9 1PY -0.06117 -0.15099 0.08552 0.08563 0.28362 10 1PZ 0.01266 -0.00274 0.01020 0.05902 0.00047 11 5 H 1S 0.11509 0.20957 0.06655 -0.00759 0.29216 12 6 H 1S 0.12013 0.19615 0.06971 -0.05031 0.27441 13 7 C 1S 0.34963 -0.12122 -0.46793 0.36343 0.02853 14 1PX 0.03261 -0.10736 -0.05518 -0.06139 0.15405 15 1PY 0.10281 -0.05092 -0.00014 -0.09142 0.03680 16 1PZ -0.06046 0.04318 0.06400 0.12154 -0.06235 17 8 H 1S 0.12029 -0.03054 -0.22121 0.21562 -0.01358 18 9 C 1S 0.41676 -0.30617 -0.29104 -0.27623 0.17876 19 1PX -0.09269 -0.00387 0.06754 -0.13180 0.02953 20 1PY 0.05269 -0.05311 0.21447 -0.21665 -0.10992 21 1PZ 0.06289 -0.01855 -0.06887 0.18221 0.00359 22 10 H 1S 0.13800 -0.12439 -0.13297 -0.19151 0.11630 23 11 C 1S 0.35392 -0.08971 0.47280 0.36087 -0.03485 24 1PX 0.04756 -0.11316 0.06144 -0.07619 -0.15910 25 1PY -0.09597 0.03333 0.00842 0.08055 0.01426 26 1PZ -0.06113 0.03841 -0.06554 0.12347 0.05755 27 12 H 1S 0.12244 -0.01573 0.22267 0.21473 0.01214 28 13 C 1S 0.41813 -0.28770 0.30598 -0.27979 -0.17444 29 1PX -0.08450 -0.01891 -0.09886 -0.16352 -0.00779 30 1PY -0.06583 0.06428 0.19809 0.19022 -0.11498 31 1PZ 0.06288 -0.01389 0.07002 0.18251 -0.01012 32 14 H 1S 0.13856 -0.11618 0.13944 -0.19339 -0.11117 33 15 H 1S 0.16270 -0.01562 -0.17209 0.23459 -0.05075 34 16 H 1S 0.16439 -0.00408 0.17166 0.23434 0.04371 6 7 8 9 10 O O O O O Eigenvalues -- -0.65963 -0.62061 -0.58885 -0.53574 -0.51469 1 1 C 1S -0.14532 0.01783 -0.00413 -0.02391 0.01182 2 1PX 0.01705 0.00166 -0.18684 0.13801 0.05240 3 1PY 0.10120 -0.07966 -0.05853 -0.20034 0.56377 4 1PZ 0.03939 -0.13657 0.43306 -0.21326 -0.04684 5 2 H 1S -0.12177 0.11662 -0.24341 0.20246 -0.17112 6 3 H 1S -0.08013 -0.02561 0.28113 -0.06238 -0.26229 7 4 C 1S 0.14670 0.01173 -0.00386 -0.02388 0.01399 8 1PX -0.03234 -0.00828 -0.19401 0.10728 0.13323 9 1PY 0.09611 0.07576 0.03079 0.21819 -0.55024 10 1PZ -0.04774 -0.13602 0.43353 -0.21090 -0.04113 11 5 H 1S 0.07669 -0.02933 0.28183 -0.06153 -0.25806 12 6 H 1S 0.12639 0.11269 -0.24357 0.20087 -0.17487 13 7 C 1S 0.24314 0.05996 -0.00690 -0.00423 0.02976 14 1PX -0.14692 0.05221 -0.07595 -0.25075 -0.01212 15 1PY -0.13506 -0.34592 -0.10951 -0.06535 -0.09779 16 1PZ 0.25014 -0.15692 0.14970 0.29099 0.15385 17 8 H 1S 0.19370 0.26185 0.06355 0.03823 0.07137 18 9 C 1S -0.27810 -0.00202 0.02284 -0.01593 -0.01974 19 1PX -0.08212 0.14818 0.19250 0.14044 0.15361 20 1PY 0.15035 -0.29303 0.05461 0.29530 -0.00413 21 1PZ 0.11949 -0.23112 -0.14181 -0.18149 -0.07725 22 10 H 1S -0.25442 0.24044 0.13894 0.05893 0.09671 23 11 C 1S -0.24230 0.06297 -0.00993 -0.00410 0.03761 24 1PX 0.16442 -0.00280 -0.09091 -0.25809 -0.00987 25 1PY -0.10554 0.35298 0.09441 0.02959 0.02284 26 1PZ -0.25412 -0.15250 0.14923 0.28947 0.17022 27 12 H 1S -0.19037 0.26498 0.06125 0.04201 0.02086 28 13 C 1S 0.27846 -0.00481 0.02641 -0.01797 -0.01149 29 1PX 0.05756 0.10014 0.20086 0.18552 0.12935 30 1PY 0.16473 0.31221 -0.02112 -0.26952 0.02486 31 1PZ -0.12155 -0.22790 -0.14392 -0.18300 -0.04523 32 14 H 1S 0.25679 0.23756 0.14301 0.05784 0.07555 33 15 H 1S 0.24215 -0.15313 0.10173 0.23306 0.09504 34 16 H 1S -0.24462 -0.15101 0.09993 0.23043 0.12261 11 12 13 14 15 O O O O O Eigenvalues -- -0.50667 -0.46097 -0.45647 -0.43941 -0.42888 1 1 C 1S 0.01719 0.00457 0.01889 0.00659 -0.00336 2 1PX 0.00640 0.08820 -0.30164 -0.15125 0.16657 3 1PY 0.04094 -0.00122 -0.07451 0.06023 0.01587 4 1PZ 0.03230 -0.25437 -0.17737 -0.03576 -0.39226 5 2 H 1S -0.03425 0.18983 0.08040 -0.02577 0.28951 6 3 H 1S 0.00580 -0.18296 0.02989 -0.00151 -0.29849 7 4 C 1S -0.01498 -0.00338 0.01878 0.00468 0.00346 8 1PX 0.00456 -0.10759 -0.30689 -0.14391 -0.16881 9 1PY -0.04395 -0.00937 0.03239 -0.08160 -0.00987 10 1PZ -0.03860 0.23992 -0.19682 -0.03160 0.39238 11 5 H 1S -0.04379 0.18446 0.01953 0.00228 0.29889 12 6 H 1S 0.00737 -0.18153 0.09668 -0.02930 -0.29051 13 7 C 1S 0.05347 0.04415 -0.00236 0.00683 -0.00242 14 1PX 0.04584 0.13671 0.29619 0.07021 -0.11387 15 1PY 0.48510 -0.04265 0.04397 -0.31944 0.06421 16 1PZ 0.10088 -0.30171 0.24606 -0.05626 0.20754 17 8 H 1S -0.33805 0.07802 -0.06124 0.27102 -0.06638 18 9 C 1S 0.05591 -0.07307 0.02471 0.05018 0.02044 19 1PX -0.14482 -0.23581 0.33523 -0.02115 0.11718 20 1PY -0.00458 -0.00171 -0.10689 0.41388 0.01383 21 1PZ 0.21934 0.22134 0.27203 0.16981 -0.12826 22 10 H 1S -0.14309 -0.27769 0.04579 -0.22665 0.14576 23 11 C 1S -0.04863 -0.04456 -0.00001 0.00709 0.00228 24 1PX -0.11788 -0.10953 0.31279 0.02538 0.10466 25 1PY 0.48040 -0.06363 0.00253 0.32975 0.07648 26 1PZ -0.07429 0.31482 0.23243 -0.05695 -0.20638 27 12 H 1S 0.34360 -0.08076 -0.05844 0.27332 0.06142 28 13 C 1S -0.05795 0.07507 0.02151 0.04967 -0.02064 29 1PX 0.16658 0.25117 0.29925 0.04191 -0.11819 30 1PY 0.02671 0.04372 0.15477 -0.41292 0.00359 31 1PZ -0.22286 -0.20261 0.29050 0.17294 0.12783 32 14 H 1S 0.15519 0.27818 0.02690 -0.23067 -0.14189 33 15 H 1S 0.17529 -0.22486 0.08006 -0.17010 0.17142 34 16 H 1S -0.16043 0.22770 0.07059 -0.17317 -0.16988 16 17 18 19 20 O O V V V Eigenvalues -- -0.33436 -0.33138 0.01648 0.03686 0.09359 1 1 C 1S 0.07328 0.00589 0.03208 -0.04685 0.04253 2 1PX 0.33764 0.42927 0.18244 -0.52055 0.34000 3 1PY -0.06425 0.00671 -0.01843 0.01265 -0.01394 4 1PZ 0.10959 0.18804 0.07579 -0.20557 0.13956 5 2 H 1S 0.06195 -0.03699 0.03200 0.02815 0.00097 6 3 H 1S 0.03314 -0.01836 0.03743 0.03740 0.00251 7 4 C 1S 0.03179 0.06972 0.02713 0.05394 -0.04616 8 1PX 0.50245 0.17031 0.11401 0.52681 -0.34060 9 1PY 0.08874 0.08712 0.03439 0.09272 -0.06442 10 1PZ 0.21204 0.04483 0.05053 0.21170 -0.14251 11 5 H 1S -0.00725 0.03872 0.04326 -0.03521 -0.00380 12 6 H 1S -0.01665 0.07045 0.03617 -0.02615 -0.00175 13 7 C 1S -0.06601 0.00752 -0.05830 0.01084 -0.03523 14 1PX 0.35550 -0.33133 0.47884 0.10190 0.34413 15 1PY -0.10448 0.05574 -0.08736 -0.00542 -0.05728 16 1PZ 0.15916 -0.23477 0.29703 0.07259 0.18922 17 8 H 1S 0.03406 -0.01691 0.00580 -0.00045 -0.01853 18 9 C 1S 0.00487 0.00290 -0.00515 -0.01624 -0.05147 19 1PX 0.39953 -0.03827 -0.26821 -0.32538 -0.32412 20 1PY 0.00312 0.01934 0.02732 -0.01919 -0.02501 21 1PZ 0.36307 -0.07346 -0.22614 -0.26131 -0.29414 22 10 H 1S -0.03678 0.02817 -0.02647 0.00667 0.00473 23 11 C 1S -0.01457 -0.06823 -0.05960 -0.01676 0.03839 24 1PX -0.19135 0.41469 0.46307 -0.04791 -0.34089 25 1PY -0.04840 0.17971 0.15845 -0.00321 -0.11163 26 1PZ -0.16985 0.22286 0.29971 -0.03777 -0.19411 27 12 H 1S -0.00654 0.03609 0.00687 -0.00132 0.01885 28 13 C 1S 0.00491 0.00396 -0.00620 0.01602 0.05218 29 1PX 0.10031 0.38307 -0.28780 0.29594 0.32546 30 1PY -0.00524 0.06404 -0.07041 0.02350 0.02569 31 1PZ 0.05200 0.36621 -0.24809 0.23681 0.29745 32 14 H 1S 0.01435 -0.04296 -0.02567 -0.00972 -0.00364 33 15 H 1S -0.08066 -0.03941 0.01004 0.05984 0.01344 34 16 H 1S -0.06599 -0.06342 0.01722 -0.06045 -0.01338 21 22 23 24 25 V V V V V Eigenvalues -- 0.17797 0.19504 0.20996 0.21471 0.21682 1 1 C 1S 0.00585 0.00768 -0.02427 0.12892 0.02011 2 1PX -0.00106 0.00621 0.16281 0.01882 0.00950 3 1PY 0.00825 -0.00536 0.03401 0.61119 -0.00753 4 1PZ 0.00107 -0.00499 -0.39499 0.01574 -0.05389 5 2 H 1S 0.00036 -0.01440 -0.36325 0.21289 -0.07061 6 3 H 1S 0.00393 0.00276 0.40909 0.22079 0.03892 7 4 C 1S -0.00535 0.00732 -0.02561 -0.12361 0.01663 8 1PX -0.00047 0.00610 0.16957 -0.10779 0.00461 9 1PY 0.00856 0.00554 -0.00890 0.60590 0.02644 10 1PZ -0.00053 -0.00531 -0.40164 -0.01409 -0.05609 11 5 H 1S -0.00508 0.00318 0.41507 -0.22726 0.03321 12 6 H 1S -0.00031 -0.01373 -0.36791 -0.21671 -0.07823 13 7 C 1S 0.01619 -0.10524 -0.02751 -0.04598 0.13601 14 1PX 0.07802 -0.19935 -0.00784 0.00888 0.08339 15 1PY 0.19945 -0.05593 -0.05216 -0.00640 0.42858 16 1PZ 0.00181 0.30565 -0.01436 -0.03309 0.02479 17 8 H 1S 0.24234 0.06357 -0.03216 0.02337 0.31394 18 9 C 1S 0.20237 0.02502 0.03381 0.02165 -0.23574 19 1PX -0.02172 -0.26895 -0.00680 0.02174 0.09017 20 1PY 0.58036 -0.05749 -0.02387 -0.01756 0.15710 21 1PZ -0.02600 0.29512 0.01010 -0.00835 -0.10455 22 10 H 1S 0.08709 0.34682 -0.02190 -0.04479 0.11483 23 11 C 1S -0.01666 -0.10717 -0.02806 0.04567 0.14440 24 1PX -0.11016 -0.20725 -0.01750 -0.01227 0.15671 25 1PY 0.18760 0.02181 0.05110 0.00600 -0.41889 26 1PZ 0.00152 0.31076 -0.01248 0.03433 0.01718 27 12 H 1S -0.24410 0.06653 -0.03275 -0.03694 0.31480 28 13 C 1S -0.20087 0.03014 0.03520 -0.01457 -0.25332 29 1PX -0.07170 -0.27787 -0.01137 -0.02211 0.12049 30 1PY 0.57713 0.01083 0.02297 -0.01715 -0.13563 31 1PZ 0.03064 0.29535 0.01130 0.01063 -0.11004 32 14 H 1S -0.08587 0.34588 -0.02202 0.04124 0.12016 33 15 H 1S -0.08512 -0.24648 0.04174 0.06333 -0.23784 34 16 H 1S 0.08403 -0.24994 0.04099 -0.05914 -0.23957 26 27 28 29 30 V V V V V Eigenvalues -- 0.21971 0.22226 0.22875 0.23633 0.23683 1 1 C 1S 0.00322 0.07386 0.08487 0.09312 -0.48973 2 1PX 0.01557 -0.02378 -0.00433 -0.02302 0.10552 3 1PY 0.01568 0.08369 -0.06856 -0.01526 -0.12250 4 1PZ -0.00178 0.01590 -0.01550 0.03032 -0.07591 5 2 H 1S 0.00346 0.00188 -0.09543 -0.04983 0.21167 6 3 H 1S 0.01030 -0.02135 -0.06285 -0.10408 0.36347 7 4 C 1S -0.00331 -0.07476 0.09394 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0.05332 -0.32694 14 1PX 0.15419 -0.02247 -0.02976 0.04529 15 1PY -0.13272 0.01883 0.00094 -0.10275 16 1PZ -0.24165 0.03314 0.03134 -0.16526 17 8 H 1S -0.20908 -0.02416 -0.03972 0.10493 18 9 C 1S -0.30279 -0.00376 0.01029 -0.03876 19 1PX -0.07416 0.02659 0.01533 -0.19867 20 1PY 0.24726 -0.00959 0.00384 0.03206 21 1PZ 0.11802 -0.02130 -0.00471 0.26175 22 10 H 1S 0.38403 -0.02394 -0.01816 0.26480 23 11 C 1S 0.09877 0.06117 0.07917 0.31520 24 1PX 0.13221 -0.02865 -0.02280 -0.02420 25 1PY 0.13795 -0.00735 -0.02557 -0.10673 26 1PZ -0.23526 0.03389 0.04141 0.16029 27 12 H 1S -0.18646 -0.04213 -0.03264 -0.09889 28 13 C 1S -0.30952 0.01316 -0.00008 0.03987 29 1PX -0.03632 0.02192 0.03479 0.18797 30 1PY -0.24262 -0.00015 0.01619 0.06441 31 1PZ 0.11710 -0.01413 -0.03269 -0.25845 32 14 H 1S 0.38413 -0.02819 -0.03789 -0.26302 33 15 H 1S 0.17912 -0.08366 -0.06946 0.39858 34 16 H 1S 0.17458 -0.07698 -0.10351 -0.38515 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11816 2 1PX -0.00308 1.02480 3 1PY -0.06223 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0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06933 17 8 H 1S 0.00000 0.86223 18 9 C 1S 0.00000 0.00000 1.10188 19 1PX 0.00000 0.00000 0.00000 1.00944 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98522 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.04514 22 10 H 1S 0.00000 0.86304 23 11 C 1S 0.00000 0.00000 1.12354 24 1PX 0.00000 0.00000 0.00000 0.99177 25 1PY 0.00000 0.00000 0.00000 0.00000 1.09439 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06788 27 12 H 1S 0.00000 0.86262 28 13 C 1S 0.00000 0.00000 1.10209 29 1PX 0.00000 0.00000 0.00000 1.00365 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99328 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.04719 32 14 H 1S 0.00000 0.86273 33 15 H 1S 0.00000 0.00000 0.84758 34 16 H 1S 0.00000 0.00000 0.00000 0.84779 Gross orbital populations: 1 1 1 C 1S 1.11816 2 1PX 1.02480 3 1PY 1.02784 4 1PZ 1.11745 5 2 H 1S 0.85454 6 3 H 1S 0.86162 7 4 C 1S 1.11793 8 1PX 1.02460 9 1PY 1.02642 10 1PZ 1.11676 11 5 H 1S 0.86155 12 6 H 1S 0.85476 13 7 C 1S 1.12347 14 1PX 0.99762 15 1PY 1.09171 16 1PZ 1.06933 17 8 H 1S 0.86223 18 9 C 1S 1.10188 19 1PX 1.00944 20 1PY 0.98522 21 1PZ 1.04514 22 10 H 1S 0.86304 23 11 C 1S 1.12354 24 1PX 0.99177 25 1PY 1.09439 26 1PZ 1.06788 27 12 H 1S 0.86262 28 13 C 1S 1.10209 29 1PX 1.00365 30 1PY 0.99328 31 1PZ 1.04719 32 14 H 1S 0.86273 33 15 H 1S 0.84758 34 16 H 1S 0.84779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288244 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285700 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854755 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862231 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141677 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863040 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.277571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862622 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.146215 0.000000 0.000000 0.000000 14 H 0.000000 0.862733 0.000000 0.000000 15 H 0.000000 0.000000 0.847583 0.000000 16 H 0.000000 0.000000 0.000000 0.847789 Mulliken charges: 1 1 C -0.288244 2 H 0.145463 3 H 0.138377 4 C -0.285700 5 H 0.138445 6 H 0.145245 7 C -0.282126 8 H 0.137769 9 C -0.141677 10 H 0.136960 11 C -0.277571 12 H 0.137378 13 C -0.146215 14 H 0.137267 15 H 0.152417 16 H 0.152211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004404 4 C -0.002010 7 C 0.008061 9 C -0.004716 11 C 0.012017 13 C -0.008948 APT charges: 1 1 C -0.288244 2 H 0.145463 3 H 0.138377 4 C -0.285700 5 H 0.138445 6 H 0.145245 7 C -0.282126 8 H 0.137769 9 C -0.141677 10 H 0.136960 11 C -0.277571 12 H 0.137378 13 C -0.146215 14 H 0.137267 15 H 0.152417 16 H 0.152211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004404 4 C -0.002010 7 C 0.008061 9 C -0.004716 11 C 0.012017 13 C -0.008948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3526 Y= -0.0081 Z= 0.1378 Tot= 0.3787 N-N= 1.437506620189D+02 E-N=-2.454873976158D+02 KE=-2.102664695435D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059079 -1.074574 2 O -0.956995 -0.974072 3 O -0.932557 -0.943557 4 O -0.805246 -0.816738 5 O -0.752412 -0.778399 6 O -0.659633 -0.681321 7 O -0.620609 -0.612606 8 O -0.588854 -0.586362 9 O -0.535735 -0.501761 10 O -0.514692 -0.490799 11 O -0.506670 -0.504928 12 O -0.460974 -0.480013 13 O -0.456467 -0.448588 14 O -0.439413 -0.447182 15 O -0.428875 -0.459286 16 O -0.334364 -0.356958 17 O -0.331381 -0.356177 18 V 0.016479 -0.262185 19 V 0.036857 -0.252643 20 V 0.093589 -0.219447 21 V 0.177970 -0.174805 22 V 0.195043 -0.199447 23 V 0.209960 -0.237594 24 V 0.214713 -0.158863 25 V 0.216824 -0.198984 26 V 0.219705 -0.166937 27 V 0.222261 -0.243069 28 V 0.228752 -0.244897 29 V 0.236331 -0.197549 30 V 0.236831 -0.235047 31 V 0.238951 -0.203908 32 V 0.246086 -0.212512 33 V 0.246192 -0.215441 34 V 0.249076 -0.209077 Total kinetic energy from orbitals=-2.102664695435D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.732 -1.001 57.367 -11.968 -0.955 25.794 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 0.016220338 -0.005020199 -0.006269303 2 1 0.000036403 0.000008122 -0.000011581 3 1 -0.000010075 0.000007309 -0.000024617 4 6 0.016478538 0.007781728 -0.006931318 5 1 0.000004588 -0.000003082 -0.000006209 6 1 -0.000065022 -0.000018764 0.000054852 7 6 -0.016253542 0.005028221 0.006297270 8 1 0.000007967 0.000002899 0.000008743 9 6 -0.000006771 -0.000020083 0.000008689 10 1 -0.000002466 -0.000000292 -0.000007015 11 6 -0.016526152 -0.007739505 0.006825451 12 1 0.000003252 0.000007985 -0.000003405 13 6 0.000085348 -0.000042751 0.000051665 14 1 0.000005895 0.000004806 0.000000620 15 1 0.000028849 -0.000005271 0.000017036 16 1 -0.000007150 0.000008876 -0.000010879 ------------------------------------------------------------------- Cartesian Forces: Max 0.016526152 RMS 0.005432325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015773951 RMS 0.002339048 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02478 0.00172 0.00630 0.00882 0.00984 Eigenvalues --- 0.01199 0.01355 0.01524 0.01676 0.01893 Eigenvalues --- 0.02105 0.02355 0.02536 0.02680 0.03144 Eigenvalues --- 0.03456 0.04165 0.04330 0.04605 0.05477 Eigenvalues --- 0.05879 0.06037 0.06664 0.08149 0.09336 Eigenvalues --- 0.10760 0.10964 0.12190 0.21759 0.22585 Eigenvalues --- 0.25026 0.26059 0.26450 0.27074 0.27222 Eigenvalues --- 0.27318 0.27690 0.27891 0.40359 0.59614 Eigenvalues --- 0.61057 0.68601 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D35 D47 1 -0.54230 -0.49201 0.24457 -0.20435 0.19875 D6 D1 D34 A34 R5 1 0.17112 -0.16661 -0.16299 -0.16124 -0.13772 RFO step: Lambda0=1.069591141D-02 Lambda=-3.00282757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.02510914 RMS(Int)= 0.00142714 Iteration 2 RMS(Cart)= 0.00110612 RMS(Int)= 0.00084888 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00084888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00097 0.00097 2.04714 R2 2.04523 -0.00108 0.00000 0.00014 0.00020 2.04544 R3 2.56888 -0.00095 0.00000 0.03111 0.03092 2.59980 R4 4.15740 0.01327 0.00000 -0.16060 -0.16073 3.99667 R5 4.38313 0.00345 0.00000 -0.00600 -0.00618 4.37696 R6 4.16185 0.00165 0.00000 0.08286 0.08269 4.24454 R7 2.04636 0.00000 0.00000 0.00074 0.00074 2.04710 R8 2.04739 -0.00003 0.00000 0.00086 0.00086 2.04825 R9 4.10692 0.01577 0.00000 -0.14360 -0.14348 3.96344 R10 4.36719 0.00332 0.00000 0.00624 0.00588 4.37307 R11 2.04426 0.00000 0.00000 0.00105 0.00105 2.04531 R12 2.56816 0.00065 0.00000 0.02695 0.02703 2.59518 R13 2.05003 -0.00004 0.00000 -0.00005 0.00060 2.05063 R14 2.06009 0.00001 0.00000 -0.00098 -0.00098 2.05911 R15 2.71464 0.00094 0.00000 -0.03636 -0.03617 2.67848 R16 2.04512 -0.00001 0.00000 0.00110 0.00110 2.04622 R17 2.57011 0.00024 0.00000 0.02691 0.02703 2.59714 R18 2.05115 -0.00081 0.00000 -0.00007 0.00047 2.05162 R19 2.05977 -0.00001 0.00000 -0.00104 -0.00104 2.05873 A1 1.99366 -0.00004 0.00000 0.00185 -0.00183 1.99183 A2 2.12600 -0.00063 0.00000 -0.01709 -0.01908 2.10692 A3 1.50558 0.00068 0.00000 0.06122 0.06223 1.56781 A4 1.97450 -0.00015 0.00000 0.06610 0.06592 2.04042 A5 2.12996 0.00082 0.00000 -0.01401 -0.01498 2.11498 A6 1.50738 -0.00066 0.00000 0.04762 0.04787 1.55525 A7 1.91838 -0.00054 0.00000 0.00045 0.00021 1.91860 A8 1.72780 0.00049 0.00000 -0.00353 -0.00268 1.72512 A9 2.12786 0.00066 0.00000 -0.01482 -0.01626 2.11160 A10 2.12335 -0.00055 0.00000 -0.01739 -0.01941 2.10394 A11 1.91801 -0.00130 0.00000 0.00175 0.00145 1.91946 A12 1.72110 -0.00005 0.00000 -0.00120 -0.00017 1.72093 A13 1.99256 -0.00003 0.00000 0.00007 -0.00331 1.98924 A14 1.51395 0.00026 0.00000 0.04915 0.04961 1.56356 A15 1.23427 0.00033 0.00000 0.04575 0.04576 1.28003 A16 1.52014 0.00087 0.00000 0.05981 0.06085 1.58099 A17 1.99309 -0.00019 0.00000 0.06266 0.06246 2.05555 A18 1.79189 -0.00020 0.00000 -0.01320 -0.01347 1.77842 A19 1.71817 0.00298 0.00000 0.03142 0.03180 1.74997 A20 2.12648 -0.00020 0.00000 -0.01359 -0.01406 2.11243 A21 1.97740 -0.00028 0.00000 0.00001 -0.00125 1.97615 A22 2.14522 0.00081 0.00000 -0.01099 -0.01392 2.13130 A23 2.10920 -0.00012 0.00000 -0.00865 -0.00850 2.10070 A24 2.11730 0.00024 0.00000 -0.01260 -0.01308 2.10422 A25 2.04368 -0.00003 0.00000 0.01822 0.01837 2.06205 A26 1.78314 -0.00023 0.00000 -0.00764 -0.00771 1.77543 A27 1.72851 0.00291 0.00000 0.02665 0.02689 1.75540 A28 2.12448 -0.00006 0.00000 -0.01313 -0.01364 2.11083 A29 1.97701 -0.00022 0.00000 -0.00177 -0.00376 1.97325 A30 2.14282 0.00097 0.00000 -0.01109 -0.01315 2.12967 A31 2.11628 -0.00007 0.00000 -0.01275 -0.01316 2.10311 A32 2.04423 0.00012 0.00000 0.01830 0.01842 2.06266 A33 2.10919 0.00002 0.00000 -0.00859 -0.00846 2.10073 A34 1.50427 0.00462 0.00000 -0.06766 -0.06704 1.43723 D1 2.83789 0.00022 0.00000 -0.12730 -0.12667 2.71122 D2 0.01170 -0.00009 0.00000 -0.00207 -0.00208 0.00963 D3 -1.71967 -0.00004 0.00000 -0.07075 -0.07062 -1.79029 D4 -2.17829 0.00055 0.00000 -0.07355 -0.07285 -2.25113 D5 -0.01231 -0.00041 0.00000 -0.00336 -0.00333 -0.01564 D6 -2.83850 -0.00072 0.00000 0.12187 0.12127 -2.71723 D7 1.71331 -0.00068 0.00000 0.05319 0.05272 1.76603 D8 1.25470 -0.00008 0.00000 0.05038 0.05050 1.30519 D9 -1.73085 0.00042 0.00000 -0.05753 -0.05700 -1.78785 D10 1.72615 0.00011 0.00000 0.06771 0.06759 1.79375 D11 -0.00522 0.00016 0.00000 -0.00097 -0.00095 -0.00617 D12 -0.46384 0.00076 0.00000 -0.00378 -0.00317 -0.46701 D13 -1.27260 0.00005 0.00000 -0.05304 -0.05322 -1.32582 D14 2.18440 -0.00026 0.00000 0.07219 0.07137 2.25577 D15 0.45303 -0.00021 0.00000 0.00351 0.00282 0.45586 D16 -0.00558 0.00039 0.00000 0.00071 0.00060 -0.00498 D17 -0.95441 -0.00001 0.00000 0.01603 0.01574 -0.93867 D18 1.23510 0.00084 0.00000 0.00881 0.00790 1.24299 D19 1.04568 -0.00004 0.00000 0.00698 0.00759 1.05327 D20 -3.04800 0.00081 0.00000 -0.00024 -0.00026 -3.04826 D21 -3.09347 0.00049 0.00000 0.01057 0.01089 -3.08258 D22 -0.90397 0.00134 0.00000 0.00335 0.00305 -0.90093 D23 0.91264 0.00115 0.00000 -0.03938 -0.04084 0.87181 D24 3.10261 -0.00043 0.00000 -0.00858 -0.00905 3.09356 D25 0.91438 -0.00139 0.00000 -0.00179 -0.00172 0.91266 D26 -1.03629 0.00016 0.00000 -0.00487 -0.00595 -1.04224 D27 3.05866 -0.00079 0.00000 0.00192 0.00138 3.06004 D28 0.96073 0.00004 0.00000 -0.01392 -0.01378 0.94696 D29 -1.22750 -0.00092 0.00000 -0.00713 -0.00645 -1.23395 D30 -1.91839 -0.00150 0.00000 0.00254 0.00278 -1.91561 D31 1.04559 -0.00092 0.00000 -0.01617 -0.01567 1.02993 D32 0.01334 0.00031 0.00000 0.00343 0.00310 0.01644 D33 2.97732 0.00089 0.00000 -0.01528 -0.01535 2.96197 D34 2.85867 0.00165 0.00000 -0.10097 -0.10086 2.75781 D35 -0.46053 0.00223 0.00000 -0.11968 -0.11931 -0.57984 D36 -1.35508 0.00110 0.00000 -0.01773 -0.01822 -1.37330 D37 2.05995 -0.00013 0.00000 0.08056 0.08015 2.14010 D38 -0.00346 -0.00008 0.00000 0.00148 0.00152 -0.00194 D39 -2.97075 -0.00053 0.00000 0.02168 0.02173 -2.94903 D40 2.96692 0.00047 0.00000 -0.01906 -0.01907 2.94784 D41 -0.00038 0.00002 0.00000 0.00114 0.00114 0.00076 D42 -1.05693 0.00145 0.00000 0.01912 0.01865 -1.03829 D43 1.90390 0.00192 0.00000 0.00080 0.00064 1.90454 D44 -2.98444 -0.00033 0.00000 0.01470 0.01462 -2.96982 D45 -0.02361 0.00014 0.00000 -0.00362 -0.00338 -0.02699 D46 0.47316 -0.00302 0.00000 0.11793 0.11756 0.59072 D47 -2.84919 -0.00256 0.00000 0.09961 0.09956 -2.74963 Item Value Threshold Converged? Maximum Force 0.015774 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.083092 0.001800 NO RMS Displacement 0.025268 0.001200 NO Predicted change in Energy= 4.412533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398603 0.788961 -0.238911 2 1 0 1.205290 1.329271 -1.157731 3 1 0 1.866628 1.384437 0.534359 4 6 0 1.495513 -0.583377 -0.237759 5 1 0 2.055791 -1.102253 0.530585 6 1 0 1.388472 -1.143956 -1.159228 7 6 0 -0.493896 1.378573 0.498519 8 1 0 -0.452896 2.454017 0.383724 9 6 0 -1.314384 0.612847 -0.292967 10 1 0 -1.928391 1.078980 -1.063041 11 6 0 -0.275312 -1.426139 0.505793 12 1 0 -0.075829 -2.485260 0.401117 13 6 0 -1.205651 -0.800360 -0.289006 14 1 0 -1.739882 -1.359642 -1.056254 15 1 0 -0.146439 1.038210 1.468554 16 1 0 0.008809 -1.033909 1.477448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083298 0.000000 3 H 1.082398 1.817576 0.000000 4 C 1.375757 2.142149 2.146202 0.000000 5 H 2.144927 3.079947 2.493877 1.083280 0.000000 6 H 2.140854 2.480002 3.080526 1.083888 1.817284 7 C 2.114946 2.373358 2.360803 2.889481 3.557588 8 H 2.566736 2.527987 2.558688 3.661734 4.354553 9 C 2.719234 2.758594 3.376189 3.054426 3.870127 10 H 3.439795 3.145087 4.128821 3.894565 4.813640 11 C 2.874586 3.542849 3.533844 2.097364 2.353626 12 H 3.647480 4.315313 4.331910 2.548418 2.544263 13 C 3.051326 3.332064 3.858778 2.710350 3.376370 14 H 3.890326 3.989310 4.802805 3.426413 4.122068 15 H 2.316185 2.968040 2.246114 2.870026 3.211103 16 H 2.863612 3.736356 3.192069 2.314131 2.256403 6 7 8 9 10 6 H 0.000000 7 C 3.557329 0.000000 8 H 4.326285 1.082330 0.000000 9 C 3.337992 1.373313 2.142424 0.000000 10 H 3.994030 2.141496 2.482125 1.089633 0.000000 11 C 2.370675 2.813226 3.886135 2.423871 3.386669 12 H 2.525461 3.887605 4.953679 3.407937 4.275459 13 C 2.757684 2.423746 3.407371 1.417389 2.157174 14 H 3.137471 3.386388 4.274794 2.157399 2.445906 15 H 3.744735 1.085145 1.809773 2.155918 3.096124 16 H 2.977858 2.651619 3.684431 2.756268 3.830291 11 12 13 14 15 11 C 0.000000 12 H 1.082815 0.000000 13 C 1.374349 2.142815 0.000000 14 H 2.142284 2.481939 1.089435 0.000000 15 H 2.648874 3.682288 2.755229 3.829284 0.000000 16 H 1.085671 1.808886 2.156344 3.095751 2.077946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421733 -0.749869 -0.253882 2 1 0 -1.234095 -1.296093 -1.170379 3 1 0 -1.914304 -1.331392 0.514748 4 6 0 -1.480118 0.624648 -0.254394 5 1 0 -2.033592 1.159621 0.507818 6 1 0 -1.347806 1.181296 -1.174963 7 6 0 0.445701 -1.391754 0.503527 8 1 0 0.375749 -2.465713 0.388822 9 6 0 1.295541 -0.649946 -0.279722 10 1 0 1.904218 -1.133706 -1.043128 11 6 0 0.305811 1.417989 0.507187 12 1 0 0.137215 2.482207 0.399932 13 6 0 1.226456 0.765757 -0.277568 14 1 0 1.784125 1.309248 -1.039468 15 1 0 0.097846 -1.041036 1.469723 16 1 0 0.000697 1.034628 1.476012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4208115 3.8827228 2.4629804 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2217997005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.000253 0.005290 0.013982 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113056708135 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0054 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 0.000595225 0.005620324 -0.000826797 2 1 0.000055844 0.000264666 -0.000264570 3 1 0.000598390 0.000151874 0.000140539 4 6 0.002306942 -0.005207438 -0.000971497 5 1 0.000272596 -0.000093576 0.000167373 6 1 -0.000130141 -0.000305629 -0.000156732 7 6 0.001771743 0.003936645 0.003302203 8 1 -0.000223918 0.000206032 0.000197582 9 6 -0.002192947 -0.006819611 -0.003501239 10 1 -0.000400976 -0.000096989 0.000229888 11 6 0.002012051 -0.003914010 0.003457522 12 1 -0.000202968 -0.000208570 0.000087687 13 6 -0.003010063 0.006365490 -0.003403918 14 1 -0.000438413 0.000028615 0.000253086 15 1 -0.000541973 -0.000095787 0.000724420 16 1 -0.000471392 0.000167962 0.000564453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006819611 RMS 0.002302646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006344114 RMS 0.001101132 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04988 0.00173 0.00650 0.00882 0.00990 Eigenvalues --- 0.01232 0.01358 0.01528 0.01678 0.01893 Eigenvalues --- 0.02104 0.02348 0.02627 0.02706 0.03154 Eigenvalues --- 0.03449 0.04170 0.04390 0.04691 0.05471 Eigenvalues --- 0.05878 0.06130 0.06649 0.08127 0.09388 Eigenvalues --- 0.10758 0.10961 0.12187 0.21731 0.22565 Eigenvalues --- 0.25010 0.26058 0.26447 0.27070 0.27219 Eigenvalues --- 0.27312 0.27690 0.27889 0.40089 0.59606 Eigenvalues --- 0.61045 0.68162 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 D35 1 0.55012 0.50277 -0.23287 -0.20150 0.19354 A34 D34 D6 D1 R5 1 0.16865 0.16490 -0.15814 0.15389 0.12836 RFO step: Lambda0=9.294709110D-07 Lambda=-3.79327318D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694629 RMS(Int)= 0.00004492 Iteration 2 RMS(Cart)= 0.00003827 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04714 0.00035 0.00000 -0.00011 -0.00011 2.04702 R2 2.04544 0.00035 0.00000 0.00057 0.00056 2.04600 R3 2.59980 0.00634 0.00000 0.01108 0.01106 2.61086 R4 3.99667 0.00096 0.00000 0.00382 0.00381 4.00048 R5 4.37696 0.00060 0.00000 0.03571 0.03568 4.41263 R6 4.24454 0.00058 0.00000 0.05783 0.05786 4.30240 R7 2.04710 0.00030 0.00000 -0.00035 -0.00035 2.04675 R8 2.04825 0.00030 0.00000 -0.00060 -0.00060 2.04765 R9 3.96344 0.00142 0.00000 0.02069 0.02070 3.98414 R10 4.37307 0.00087 0.00000 0.03194 0.03193 4.40500 R11 2.04531 0.00018 0.00000 -0.00072 -0.00072 2.04458 R12 2.59518 0.00567 0.00000 0.01109 0.01110 2.60628 R13 2.05063 0.00020 0.00000 0.00047 0.00049 2.05112 R14 2.05911 0.00002 0.00000 0.00032 0.00032 2.05942 R15 2.67848 -0.00316 0.00000 -0.01315 -0.01314 2.66534 R16 2.04622 0.00016 0.00000 -0.00125 -0.00125 2.04497 R17 2.59714 0.00548 0.00000 0.01032 0.01034 2.60748 R18 2.05162 0.00013 0.00000 0.00018 0.00018 2.05180 R19 2.05873 0.00002 0.00000 0.00050 0.00050 2.05923 A1 1.99183 -0.00005 0.00000 0.00109 0.00106 1.99289 A2 2.10692 -0.00009 0.00000 -0.00073 -0.00076 2.10616 A3 1.56781 0.00015 0.00000 0.00387 0.00390 1.57171 A4 2.04042 0.00010 0.00000 0.00122 0.00121 2.04163 A5 2.11498 0.00018 0.00000 -0.00466 -0.00468 2.11030 A6 1.55525 0.00004 0.00000 0.00912 0.00912 1.56436 A7 1.91860 -0.00027 0.00000 -0.00131 -0.00132 1.91728 A8 1.72512 -0.00010 0.00000 -0.00290 -0.00288 1.72225 A9 2.11160 0.00016 0.00000 -0.00255 -0.00254 2.10906 A10 2.10394 -0.00005 0.00000 0.00106 0.00105 2.10498 A11 1.91946 -0.00036 0.00000 -0.00023 -0.00023 1.91923 A12 1.72093 -0.00020 0.00000 0.00025 0.00023 1.72116 A13 1.98924 -0.00006 0.00000 0.00283 0.00283 1.99207 A14 1.56356 0.00016 0.00000 0.00296 0.00296 1.56652 A15 1.28003 0.00017 0.00000 0.00523 0.00524 1.28528 A16 1.58099 0.00010 0.00000 -0.00549 -0.00550 1.57549 A17 2.05555 0.00001 0.00000 -0.00849 -0.00848 2.04706 A18 1.77842 0.00013 0.00000 0.00356 0.00354 1.78195 A19 1.74997 -0.00002 0.00000 -0.00816 -0.00817 1.74180 A20 2.11243 0.00020 0.00000 -0.00141 -0.00140 2.11102 A21 1.97615 -0.00012 0.00000 0.00214 0.00206 1.97821 A22 2.13130 -0.00006 0.00000 -0.00499 -0.00499 2.12630 A23 2.10070 -0.00008 0.00000 -0.00416 -0.00419 2.09651 A24 2.10422 0.00050 0.00000 0.00319 0.00317 2.10739 A25 2.06205 -0.00033 0.00000 0.00319 0.00317 2.06521 A26 1.77543 0.00022 0.00000 0.00774 0.00771 1.78314 A27 1.75540 -0.00008 0.00000 -0.01084 -0.01084 1.74457 A28 2.11083 0.00018 0.00000 -0.00076 -0.00074 2.11009 A29 1.97325 0.00002 0.00000 0.00472 0.00469 1.97794 A30 2.12967 -0.00018 0.00000 -0.00513 -0.00514 2.12452 A31 2.10311 0.00054 0.00000 0.00388 0.00385 2.10696 A32 2.06266 -0.00036 0.00000 0.00293 0.00289 2.06555 A33 2.10073 -0.00009 0.00000 -0.00419 -0.00424 2.09650 A34 1.43723 0.00026 0.00000 -0.01618 -0.01618 1.42105 D1 2.71122 0.00003 0.00000 -0.00249 -0.00248 2.70874 D2 0.00963 -0.00008 0.00000 -0.00675 -0.00675 0.00288 D3 -1.79029 0.00006 0.00000 -0.00016 -0.00015 -1.79044 D4 -2.25113 0.00012 0.00000 0.00375 0.00375 -2.24738 D5 -0.01564 -0.00005 0.00000 0.00952 0.00951 -0.00613 D6 -2.71723 -0.00017 0.00000 0.00526 0.00524 -2.71199 D7 1.76603 -0.00002 0.00000 0.01185 0.01184 1.77788 D8 1.30519 0.00003 0.00000 0.01575 0.01574 1.32094 D9 -1.78785 -0.00001 0.00000 0.00116 0.00118 -1.78667 D10 1.79375 -0.00012 0.00000 -0.00311 -0.00309 1.79066 D11 -0.00617 0.00002 0.00000 0.00348 0.00351 -0.00266 D12 -0.46701 0.00008 0.00000 0.00739 0.00741 -0.45960 D13 -1.32582 0.00001 0.00000 -0.00390 -0.00391 -1.32973 D14 2.25577 -0.00010 0.00000 -0.00816 -0.00817 2.24760 D15 0.45586 0.00004 0.00000 -0.00157 -0.00158 0.45428 D16 -0.00498 0.00010 0.00000 0.00234 0.00232 -0.00266 D17 -0.93867 0.00006 0.00000 -0.00164 -0.00163 -0.94029 D18 1.24299 0.00031 0.00000 -0.00499 -0.00499 1.23800 D19 1.05327 0.00000 0.00000 -0.00071 -0.00066 1.05261 D20 -3.04826 0.00026 0.00000 -0.00406 -0.00403 -3.05228 D21 -3.08258 0.00015 0.00000 -0.00221 -0.00217 -3.08475 D22 -0.90093 0.00041 0.00000 -0.00556 -0.00553 -0.90646 D23 0.87181 -0.00007 0.00000 -0.00346 -0.00340 0.86841 D24 3.09356 -0.00018 0.00000 -0.00374 -0.00376 3.08980 D25 0.91266 -0.00043 0.00000 -0.00163 -0.00164 0.91102 D26 -1.04224 -0.00002 0.00000 -0.00529 -0.00530 -1.04754 D27 3.06004 -0.00027 0.00000 -0.00318 -0.00318 3.05686 D28 0.94696 -0.00008 0.00000 -0.00242 -0.00244 0.94451 D29 -1.23395 -0.00033 0.00000 -0.00032 -0.00032 -1.23426 D30 -1.91561 -0.00027 0.00000 -0.00366 -0.00364 -1.91925 D31 1.02993 0.00019 0.00000 0.00995 0.00997 1.03989 D32 0.01644 -0.00004 0.00000 -0.00565 -0.00563 0.01080 D33 2.96197 0.00042 0.00000 0.00797 0.00797 2.96995 D34 2.75781 -0.00004 0.00000 -0.01807 -0.01806 2.73975 D35 -0.57984 0.00043 0.00000 -0.00445 -0.00445 -0.58429 D36 -1.37330 -0.00012 0.00000 -0.01379 -0.01379 -1.38708 D37 2.14010 -0.00019 0.00000 -0.00166 -0.00165 2.13845 D38 -0.00194 0.00003 0.00000 -0.00041 -0.00040 -0.00234 D39 -2.94903 -0.00048 0.00000 -0.01497 -0.01502 -2.96405 D40 2.94784 0.00050 0.00000 0.01210 0.01216 2.96000 D41 0.00076 0.00000 0.00000 -0.00246 -0.00246 -0.00170 D42 -1.03829 -0.00012 0.00000 -0.00320 -0.00321 -1.04150 D43 1.90454 0.00037 0.00000 0.01251 0.01248 1.91702 D44 -2.96982 -0.00041 0.00000 -0.00476 -0.00477 -2.97460 D45 -0.02699 0.00007 0.00000 0.01094 0.01092 -0.01607 D46 0.59072 -0.00049 0.00000 -0.00247 -0.00245 0.58827 D47 -2.74963 0.00000 0.00000 0.01323 0.01324 -2.73639 Item Value Threshold Converged? Maximum Force 0.006344 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.023615 0.001800 NO RMS Displacement 0.006945 0.001200 NO Predicted change in Energy=-1.911081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400458 0.794824 -0.243189 2 1 0 1.205375 1.332963 -1.162838 3 1 0 1.879125 1.388672 0.525221 4 6 0 1.500350 -0.583168 -0.240508 5 1 0 2.064651 -1.097469 0.527706 6 1 0 1.387595 -1.146268 -1.159382 7 6 0 -0.492308 1.379858 0.502930 8 1 0 -0.457788 2.455400 0.390569 9 6 0 -1.308744 0.608834 -0.297761 10 1 0 -1.924520 1.078719 -1.064370 11 6 0 -0.277599 -1.432323 0.509715 12 1 0 -0.085677 -2.492238 0.405790 13 6 0 -1.202618 -0.797600 -0.293631 14 1 0 -1.741691 -1.359395 -1.056014 15 1 0 -0.158877 1.038359 1.477768 16 1 0 -0.001303 -1.038769 1.483196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083239 0.000000 3 H 1.082696 1.818402 0.000000 4 C 1.381610 2.146919 2.148945 0.000000 5 H 2.148535 3.082741 2.493055 1.083094 0.000000 6 H 2.146489 2.485920 3.083085 1.083571 1.818530 7 C 2.116961 2.378889 2.371554 2.894279 3.560309 8 H 2.571427 2.537528 2.572392 3.669530 4.359401 9 C 2.716127 2.755633 3.383482 3.052073 3.869451 10 H 3.436629 3.141748 4.134076 3.894914 4.814975 11 C 2.888412 3.555763 3.551015 2.108317 2.366132 12 H 3.665317 4.331232 4.351571 2.564709 2.565961 13 C 3.051945 3.330653 3.866192 2.711981 3.382242 14 H 3.895439 3.993169 4.812742 3.431968 4.130982 15 H 2.335065 2.986767 2.276734 2.887015 3.226214 16 H 2.882256 3.752690 3.216550 2.331027 2.276965 6 7 8 9 10 6 H 0.000000 7 C 3.560706 0.000000 8 H 4.333566 1.081946 0.000000 9 C 3.330618 1.379185 2.146562 0.000000 10 H 3.991203 2.144375 2.482620 1.089799 0.000000 11 C 2.374991 2.820373 3.893720 2.425201 3.390491 12 H 2.536125 3.894600 4.961635 3.406982 4.277202 13 C 2.753234 2.424948 3.406598 1.410438 2.153081 14 H 3.138238 3.390394 4.277110 2.153210 2.444974 15 H 3.757490 1.085406 1.810898 2.158515 3.095414 16 H 2.987275 2.655516 3.689367 2.756049 3.830485 11 12 13 14 15 11 C 0.000000 12 H 1.082153 0.000000 13 C 1.379819 2.146753 0.000000 14 H 2.144852 2.482456 1.089698 0.000000 15 H 2.656217 3.690476 2.756446 3.830740 0.000000 16 H 1.085766 1.811213 2.158341 3.095050 2.083104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443922 -0.714446 -0.253807 2 1 0 -1.272116 -1.264551 -1.171016 3 1 0 -1.962073 -1.278616 0.511348 4 6 0 -1.465152 0.667001 -0.253900 5 1 0 -2.005651 1.214056 0.508782 6 1 0 -1.312796 1.221036 -1.172573 7 6 0 0.406113 -1.404950 0.509146 8 1 0 0.311307 -2.476988 0.398001 9 6 0 1.271838 -0.683193 -0.285674 10 1 0 1.866245 -1.188834 -1.046378 11 6 0 0.351941 1.414903 0.510177 12 1 0 0.221603 2.483833 0.403146 13 6 0 1.245993 0.727007 -0.284410 14 1 0 1.822573 1.255747 -1.042982 15 1 0 0.084522 -1.043180 1.480644 16 1 0 0.045518 1.039559 1.481830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997127 3.8723035 2.4583788 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0747526840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.000520 -0.001094 0.014350 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860955075 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.000570478 0.000992426 0.000239490 2 1 -0.000022815 0.000002183 -0.000025177 3 1 0.000019424 0.000017620 0.000024008 4 6 -0.000038396 -0.001077944 0.000108188 5 1 -0.000038283 0.000002552 0.000000259 6 1 0.000002585 0.000014975 -0.000001907 7 6 0.001112836 0.000419989 0.000242524 8 1 0.000011533 0.000013599 0.000022937 9 6 -0.000628435 -0.000343615 -0.000553149 10 1 -0.000050302 0.000008699 0.000019722 11 6 0.000739488 -0.000149766 0.000359737 12 1 0.000082986 0.000050288 -0.000022749 13 6 -0.000552893 0.000135969 -0.000460531 14 1 -0.000028340 -0.000016842 0.000003012 15 1 -0.000009836 -0.000048054 0.000034964 16 1 -0.000029073 -0.000022079 0.000008671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112836 RMS 0.000356324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972091 RMS 0.000165468 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.05177 0.00175 0.00741 0.00879 0.00967 Eigenvalues --- 0.01275 0.01358 0.01532 0.01677 0.01884 Eigenvalues --- 0.02103 0.02394 0.02667 0.02728 0.03193 Eigenvalues --- 0.03508 0.04187 0.04390 0.04692 0.05473 Eigenvalues --- 0.05872 0.06161 0.06625 0.08133 0.09393 Eigenvalues --- 0.10754 0.10964 0.12187 0.21721 0.22558 Eigenvalues --- 0.25004 0.26058 0.26448 0.27070 0.27218 Eigenvalues --- 0.27304 0.27690 0.27887 0.39990 0.59606 Eigenvalues --- 0.61033 0.67743 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 D35 1 0.53139 0.50351 -0.23164 -0.21255 0.20096 A34 D34 D6 D1 R15 1 0.18697 0.18287 -0.16207 0.15207 0.12141 RFO step: Lambda0=8.778122919D-06 Lambda=-7.23318158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153730 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04702 0.00003 0.00000 0.00003 0.00003 2.04705 R2 2.04600 0.00004 0.00000 0.00008 0.00008 2.04608 R3 2.61086 0.00091 0.00000 -0.00003 -0.00003 2.61083 R4 4.00048 -0.00032 0.00000 0.00166 0.00166 4.00214 R5 4.41263 -0.00011 0.00000 -0.00366 -0.00367 4.40897 R6 4.30240 -0.00006 0.00000 -0.00464 -0.00464 4.29777 R7 2.04675 -0.00002 0.00000 -0.00040 -0.00040 2.04635 R8 2.04765 -0.00001 0.00000 -0.00029 -0.00029 2.04736 R9 3.98414 -0.00023 0.00000 0.00969 0.00969 3.99383 R10 4.40500 -0.00007 0.00000 0.00221 0.00221 4.40722 R11 2.04458 0.00001 0.00000 -0.00018 -0.00018 2.04440 R12 2.60628 0.00097 0.00000 0.00050 0.00051 2.60679 R13 2.05112 0.00006 0.00000 0.00017 0.00017 2.05129 R14 2.05942 0.00002 0.00000 -0.00019 -0.00019 2.05923 R15 2.66534 0.00016 0.00000 0.00163 0.00163 2.66697 R16 2.04497 -0.00003 0.00000 -0.00034 -0.00034 2.04463 R17 2.60748 0.00080 0.00000 -0.00008 -0.00008 2.60740 R18 2.05180 0.00002 0.00000 -0.00027 -0.00027 2.05153 R19 2.05923 0.00002 0.00000 -0.00009 -0.00009 2.05914 A1 1.99289 0.00002 0.00000 0.00054 0.00054 1.99343 A2 2.10616 0.00002 0.00000 0.00002 0.00002 2.10618 A3 1.57171 -0.00003 0.00000 -0.00126 -0.00126 1.57045 A4 2.04163 0.00001 0.00000 -0.00055 -0.00055 2.04108 A5 2.11030 -0.00005 0.00000 0.00029 0.00029 2.11059 A6 1.56436 0.00001 0.00000 -0.00138 -0.00138 1.56298 A7 1.91728 0.00005 0.00000 0.00054 0.00054 1.91782 A8 1.72225 -0.00001 0.00000 -0.00064 -0.00064 1.72161 A9 2.10906 -0.00002 0.00000 0.00097 0.00097 2.11003 A10 2.10498 0.00003 0.00000 0.00059 0.00059 2.10557 A11 1.91923 -0.00002 0.00000 -0.00136 -0.00136 1.91788 A12 1.72116 -0.00005 0.00000 -0.00058 -0.00058 1.72058 A13 1.99207 0.00000 0.00000 0.00091 0.00090 1.99297 A14 1.56652 0.00001 0.00000 -0.00194 -0.00194 1.56458 A15 1.28528 0.00001 0.00000 -0.00203 -0.00202 1.28325 A16 1.57549 0.00000 0.00000 -0.00262 -0.00262 1.57287 A17 2.04706 0.00001 0.00000 -0.00303 -0.00303 2.04403 A18 1.78195 0.00000 0.00000 -0.00038 -0.00037 1.78158 A19 1.74180 0.00001 0.00000 0.00171 0.00171 1.74350 A20 2.11102 0.00001 0.00000 0.00056 0.00055 2.11158 A21 1.97821 0.00003 0.00000 0.00071 0.00071 1.97892 A22 2.12630 -0.00008 0.00000 -0.00082 -0.00082 2.12549 A23 2.09651 0.00004 0.00000 0.00046 0.00046 2.09697 A24 2.10739 -0.00007 0.00000 -0.00037 -0.00037 2.10702 A25 2.06521 0.00003 0.00000 0.00000 0.00000 2.06522 A26 1.78314 -0.00007 0.00000 -0.00216 -0.00216 1.78098 A27 1.74457 0.00004 0.00000 0.00036 0.00036 1.74493 A28 2.11009 -0.00001 0.00000 0.00094 0.00094 2.11104 A29 1.97794 0.00000 0.00000 0.00060 0.00060 1.97854 A30 2.12452 0.00000 0.00000 0.00042 0.00042 2.12494 A31 2.10696 -0.00005 0.00000 -0.00012 -0.00012 2.10684 A32 2.06555 0.00002 0.00000 -0.00020 -0.00020 2.06535 A33 2.09650 0.00002 0.00000 0.00045 0.00045 2.09694 A34 1.42105 -0.00011 0.00000 0.00158 0.00158 1.42262 D1 2.70874 0.00001 0.00000 0.00560 0.00560 2.71434 D2 0.00288 -0.00001 0.00000 -0.00126 -0.00127 0.00161 D3 -1.79044 0.00000 0.00000 0.00269 0.00269 -1.78775 D4 -2.24738 0.00000 0.00000 0.00291 0.00291 -2.24447 D5 -0.00613 0.00004 0.00000 0.00314 0.00314 -0.00299 D6 -2.71199 0.00002 0.00000 -0.00372 -0.00373 -2.71571 D7 1.77788 0.00003 0.00000 0.00023 0.00023 1.77810 D8 1.32094 0.00002 0.00000 0.00045 0.00045 1.32139 D9 -1.78667 0.00002 0.00000 0.00437 0.00438 -1.78229 D10 1.79066 0.00000 0.00000 -0.00249 -0.00249 1.78817 D11 -0.00266 0.00000 0.00000 0.00147 0.00147 -0.00120 D12 -0.45960 0.00000 0.00000 0.00169 0.00169 -0.45791 D13 -1.32973 0.00003 0.00000 0.00431 0.00431 -1.32542 D14 2.24760 0.00001 0.00000 -0.00255 -0.00255 2.24505 D15 0.45428 0.00002 0.00000 0.00140 0.00140 0.45568 D16 -0.00266 0.00001 0.00000 0.00163 0.00163 -0.00104 D17 -0.94029 -0.00002 0.00000 -0.00253 -0.00253 -0.94282 D18 1.23800 -0.00001 0.00000 -0.00142 -0.00142 1.23659 D19 1.05261 0.00000 0.00000 -0.00198 -0.00198 1.05063 D20 -3.05228 0.00001 0.00000 -0.00087 -0.00086 -3.05315 D21 -3.08475 -0.00004 0.00000 -0.00213 -0.00213 -3.08689 D22 -0.90646 -0.00003 0.00000 -0.00101 -0.00102 -0.90747 D23 0.86841 0.00000 0.00000 0.00314 0.00314 0.87155 D24 3.08980 0.00004 0.00000 -0.00088 -0.00088 3.08891 D25 0.91102 0.00006 0.00000 -0.00126 -0.00126 0.90976 D26 -1.04754 0.00001 0.00000 -0.00097 -0.00097 -1.04852 D27 3.05686 0.00003 0.00000 -0.00135 -0.00135 3.05552 D28 0.94451 0.00002 0.00000 -0.00006 -0.00006 0.94445 D29 -1.23426 0.00004 0.00000 -0.00044 -0.00044 -1.23470 D30 -1.91925 0.00000 0.00000 -0.00107 -0.00107 -1.92032 D31 1.03989 -0.00001 0.00000 -0.00045 -0.00045 1.03944 D32 0.01080 0.00001 0.00000 -0.00010 -0.00010 0.01071 D33 2.96995 0.00000 0.00000 0.00052 0.00052 2.97047 D34 2.73975 -0.00009 0.00000 0.00137 0.00137 2.74113 D35 -0.58429 -0.00010 0.00000 0.00199 0.00199 -0.58230 D36 -1.38708 0.00001 0.00000 0.00260 0.00261 -1.38448 D37 2.13845 0.00010 0.00000 0.00124 0.00124 2.13969 D38 -0.00234 0.00000 0.00000 0.00199 0.00199 -0.00035 D39 -2.96405 0.00003 0.00000 0.00116 0.00116 -2.96289 D40 2.96000 -0.00001 0.00000 0.00264 0.00264 2.96264 D41 -0.00170 0.00002 0.00000 0.00181 0.00181 0.00011 D42 -1.04150 0.00000 0.00000 -0.00014 -0.00014 -1.04164 D43 1.91702 -0.00003 0.00000 0.00064 0.00064 1.91766 D44 -2.97460 0.00007 0.00000 0.00189 0.00189 -2.97271 D45 -0.01607 0.00004 0.00000 0.00267 0.00267 -0.01340 D46 0.58827 0.00010 0.00000 -0.00385 -0.00385 0.58442 D47 -2.73639 0.00008 0.00000 -0.00307 -0.00307 -2.73947 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.006136 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy= 7.732233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401969 0.795324 -0.243593 2 1 0 1.205088 1.332713 -1.163316 3 1 0 1.878841 1.390363 0.525070 4 6 0 1.503596 -0.582523 -0.240247 5 1 0 2.064845 -1.096803 0.529916 6 1 0 1.389382 -1.146837 -1.158017 7 6 0 -0.492044 1.379664 0.502401 8 1 0 -0.457098 2.455219 0.391233 9 6 0 -1.309982 0.609228 -0.297783 10 1 0 -1.927016 1.079305 -1.063121 11 6 0 -0.279800 -1.433094 0.509871 12 1 0 -0.086006 -2.492433 0.405433 13 6 0 -1.204082 -0.798088 -0.294029 14 1 0 -1.743354 -1.359359 -1.056588 15 1 0 -0.156537 1.036040 1.475880 16 1 0 -0.001377 -1.038321 1.482091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083254 0.000000 3 H 1.082738 1.818767 0.000000 4 C 1.381594 2.146926 2.149138 0.000000 5 H 2.148922 3.083628 2.494116 1.082883 0.000000 6 H 2.146699 2.486395 3.083785 1.083418 1.818755 7 C 2.117840 2.378460 2.371018 2.895563 3.559681 8 H 2.571844 2.537617 2.570689 3.670281 4.358473 9 C 2.718868 2.756474 3.384649 3.056109 3.871057 10 H 3.440118 3.143935 4.135657 3.899730 4.817486 11 C 2.891695 3.557265 3.554135 2.113446 2.368724 12 H 3.666695 4.331240 4.353279 2.567391 2.566990 13 C 3.054997 3.331677 3.868418 2.716778 3.384376 14 H 3.898291 3.993989 4.814863 3.436942 4.133800 15 H 2.333125 2.984525 2.274280 2.884594 3.221553 16 H 2.882641 3.751738 3.217082 2.332198 2.275814 6 7 8 9 10 6 H 0.000000 7 C 3.560893 0.000000 8 H 4.334105 1.081849 0.000000 9 C 3.333216 1.379452 2.147053 0.000000 10 H 3.995398 2.144813 2.483737 1.089700 0.000000 11 C 2.376965 2.820765 3.894161 2.425832 3.391132 12 H 2.536095 3.894536 4.961570 3.407775 4.278234 13 C 2.755750 2.425676 3.407576 1.411299 2.153773 14 H 3.141574 3.390939 4.278042 2.153817 2.445578 15 H 3.753961 1.085497 1.811315 2.158353 3.095642 16 H 2.985993 2.654656 3.688153 2.755869 3.830213 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 C 1.379778 2.147126 0.000000 14 H 2.145045 2.483579 1.089649 0.000000 15 H 2.654240 3.687947 2.755713 3.830054 0.000000 16 H 1.085623 1.811297 2.158429 3.095551 2.080165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449256 -0.707131 -0.253996 2 1 0 -1.278513 -1.257811 -1.171078 3 1 0 -1.968779 -1.269557 0.511571 4 6 0 -1.464789 0.674375 -0.253880 5 1 0 -1.999356 1.224371 0.510566 6 1 0 -1.307863 1.228411 -1.171603 7 6 0 0.398266 -1.406739 0.509192 8 1 0 0.297255 -2.478269 0.399571 9 6 0 1.269381 -0.690590 -0.285275 10 1 0 1.862340 -1.199936 -1.044494 11 6 0 0.361782 1.413790 0.510028 12 1 0 0.235314 2.482913 0.402121 13 6 0 1.251420 0.720594 -0.284838 14 1 0 1.831061 1.245442 -1.043709 15 1 0 0.076634 -1.040684 1.479172 16 1 0 0.051086 1.039324 1.480502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990779 3.8641349 2.4546285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0381437009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000142 -0.000023 0.002719 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860004434 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0054 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 0.000198900 -0.000192088 -0.000081109 2 1 -0.000030590 0.000001423 0.000010031 3 1 -0.000024092 -0.000006820 0.000000470 4 6 0.000266015 0.000268110 -0.000131346 5 1 -0.000056045 -0.000000350 0.000011484 6 1 -0.000034073 0.000000171 0.000027829 7 6 -0.000209519 0.000001280 0.000050380 8 1 -0.000000831 0.000003266 0.000004289 9 6 0.000055841 0.000118028 0.000019726 10 1 0.000014155 -0.000001347 -0.000011463 11 6 -0.000370187 -0.000062875 0.000036788 12 1 0.000007703 0.000013187 -0.000008941 13 6 0.000132237 -0.000157064 0.000098068 14 1 0.000007552 0.000000419 -0.000004806 15 1 0.000015711 0.000010952 0.000002124 16 1 0.000027223 0.000003709 -0.000023523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370187 RMS 0.000103102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200255 RMS 0.000037709 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.06789 0.00238 0.00729 0.00895 0.00935 Eigenvalues --- 0.01328 0.01366 0.01534 0.01683 0.01901 Eigenvalues --- 0.02104 0.02393 0.02663 0.02769 0.03212 Eigenvalues --- 0.03537 0.04194 0.04388 0.04699 0.05472 Eigenvalues --- 0.05877 0.06203 0.06646 0.08133 0.09381 Eigenvalues --- 0.10755 0.10963 0.12185 0.21723 0.22560 Eigenvalues --- 0.25003 0.26058 0.26448 0.27070 0.27218 Eigenvalues --- 0.27308 0.27689 0.27885 0.39990 0.59561 Eigenvalues --- 0.61039 0.67902 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 D35 1 0.57427 0.46286 -0.23665 -0.21313 0.18618 A34 D34 D1 D6 R15 1 0.16958 0.16337 0.16234 -0.15772 0.12764 RFO step: Lambda0=1.335048315D-06 Lambda=-5.66373768D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071873 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04705 0.00000 0.00000 0.00006 0.00006 2.04711 R2 2.04608 -0.00002 0.00000 0.00002 0.00002 2.04610 R3 2.61083 -0.00015 0.00000 0.00033 0.00033 2.61117 R4 4.00214 0.00011 0.00000 -0.00397 -0.00397 3.99817 R5 4.40897 0.00005 0.00000 0.00126 0.00126 4.41022 R6 4.29777 0.00000 0.00000 0.00330 0.00330 4.30107 R7 2.04635 -0.00002 0.00000 -0.00008 -0.00008 2.04627 R8 2.04736 -0.00002 0.00000 -0.00009 -0.00009 2.04728 R9 3.99383 0.00020 0.00000 0.00007 0.00007 3.99390 R10 4.40722 0.00004 0.00000 0.00043 0.00043 4.40765 R11 2.04440 0.00000 0.00000 0.00008 0.00008 2.04448 R12 2.60679 -0.00007 0.00000 0.00047 0.00047 2.60726 R13 2.05129 -0.00001 0.00000 0.00006 0.00007 2.05136 R14 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05920 R15 2.66697 0.00009 0.00000 -0.00034 -0.00034 2.66663 R16 2.04463 -0.00001 0.00000 -0.00004 -0.00004 2.04459 R17 2.60740 -0.00017 0.00000 0.00015 0.00015 2.60755 R18 2.05153 -0.00002 0.00000 -0.00005 -0.00005 2.05148 R19 2.05914 0.00000 0.00000 0.00001 0.00001 2.05914 A1 1.99343 0.00000 0.00000 -0.00017 -0.00017 1.99326 A2 2.10618 0.00000 0.00000 -0.00028 -0.00028 2.10590 A3 1.57045 0.00000 0.00000 0.00114 0.00114 1.57158 A4 2.04108 -0.00001 0.00000 0.00109 0.00109 2.04216 A5 2.11059 0.00001 0.00000 -0.00034 -0.00034 2.11025 A6 1.56298 -0.00002 0.00000 0.00097 0.00097 1.56395 A7 1.91782 0.00000 0.00000 -0.00012 -0.00012 1.91770 A8 1.72161 0.00001 0.00000 -0.00023 -0.00023 1.72139 A9 2.11003 0.00001 0.00000 -0.00005 -0.00005 2.10998 A10 2.10557 0.00000 0.00000 -0.00003 -0.00003 2.10554 A11 1.91788 0.00001 0.00000 0.00020 0.00020 1.91808 A12 1.72058 0.00002 0.00000 0.00025 0.00025 1.72084 A13 1.99297 0.00000 0.00000 0.00011 0.00011 1.99308 A14 1.56458 -0.00002 0.00000 -0.00023 -0.00023 1.56435 A15 1.28325 -0.00002 0.00000 -0.00026 -0.00026 1.28299 A16 1.57287 -0.00001 0.00000 -0.00003 -0.00003 1.57284 A17 2.04403 -0.00003 0.00000 -0.00010 -0.00010 2.04393 A18 1.78158 0.00000 0.00000 -0.00056 -0.00056 1.78102 A19 1.74350 0.00000 0.00000 0.00007 0.00007 1.74357 A20 2.11158 0.00000 0.00000 -0.00035 -0.00035 2.11123 A21 1.97892 -0.00001 0.00000 -0.00020 -0.00020 1.97872 A22 2.12549 0.00002 0.00000 -0.00021 -0.00021 2.12528 A23 2.09697 0.00000 0.00000 -0.00011 -0.00011 2.09686 A24 2.10702 0.00000 0.00000 -0.00016 -0.00016 2.10686 A25 2.06522 0.00000 0.00000 0.00021 0.00021 2.06542 A26 1.78098 0.00001 0.00000 0.00042 0.00042 1.78140 A27 1.74493 0.00000 0.00000 -0.00059 -0.00059 1.74434 A28 2.11104 0.00000 0.00000 -0.00006 -0.00006 2.11097 A29 1.97854 0.00000 0.00000 -0.00001 -0.00002 1.97852 A30 2.12494 0.00003 0.00000 0.00009 0.00009 2.12503 A31 2.10684 0.00000 0.00000 -0.00013 -0.00013 2.10671 A32 2.06535 0.00000 0.00000 0.00019 0.00019 2.06554 A33 2.09694 0.00000 0.00000 -0.00007 -0.00007 2.09687 A34 1.42262 0.00003 0.00000 -0.00242 -0.00242 1.42020 D1 2.71434 0.00002 0.00000 -0.00083 -0.00083 2.71351 D2 0.00161 0.00000 0.00000 -0.00093 -0.00093 0.00069 D3 -1.78775 0.00001 0.00000 -0.00101 -0.00101 -1.78876 D4 -2.24447 0.00002 0.00000 -0.00099 -0.00099 -2.24546 D5 -0.00299 0.00000 0.00000 0.00137 0.00137 -0.00162 D6 -2.71571 -0.00002 0.00000 0.00128 0.00128 -2.71444 D7 1.77810 -0.00001 0.00000 0.00119 0.00119 1.77930 D8 1.32139 0.00000 0.00000 0.00121 0.00121 1.32260 D9 -1.78229 0.00002 0.00000 0.00039 0.00039 -1.78190 D10 1.78817 -0.00001 0.00000 0.00030 0.00030 1.78846 D11 -0.00120 0.00000 0.00000 0.00021 0.00021 -0.00099 D12 -0.45791 0.00001 0.00000 0.00023 0.00023 -0.45768 D13 -1.32542 0.00002 0.00000 0.00024 0.00024 -1.32518 D14 2.24505 -0.00001 0.00000 0.00015 0.00015 2.24519 D15 0.45568 0.00000 0.00000 0.00006 0.00006 0.45574 D16 -0.00104 0.00001 0.00000 0.00008 0.00008 -0.00095 D17 -0.94282 0.00000 0.00000 0.00011 0.00011 -0.94272 D18 1.23659 0.00001 0.00000 -0.00045 -0.00045 1.23614 D19 1.05063 0.00000 0.00000 -0.00008 -0.00008 1.05055 D20 -3.05315 0.00000 0.00000 -0.00063 -0.00063 -3.05378 D21 -3.08689 0.00001 0.00000 -0.00006 -0.00006 -3.08694 D22 -0.90747 0.00001 0.00000 -0.00061 -0.00061 -0.90808 D23 0.87155 0.00000 0.00000 -0.00097 -0.00097 0.87058 D24 3.08891 0.00000 0.00000 -0.00015 -0.00015 3.08876 D25 0.90976 0.00000 0.00000 -0.00001 -0.00001 0.90975 D26 -1.04852 0.00000 0.00000 -0.00026 -0.00026 -1.04878 D27 3.05552 0.00000 0.00000 -0.00012 -0.00012 3.05540 D28 0.94445 0.00000 0.00000 -0.00015 -0.00015 0.94430 D29 -1.23470 0.00000 0.00000 -0.00001 -0.00001 -1.23471 D30 -1.92032 0.00000 0.00000 0.00157 0.00157 -1.91875 D31 1.03944 0.00001 0.00000 0.00121 0.00121 1.04065 D32 0.01071 0.00000 0.00000 0.00078 0.00078 0.01149 D33 2.97047 0.00001 0.00000 0.00043 0.00043 2.97089 D34 2.74113 0.00003 0.00000 -0.00148 -0.00148 2.73965 D35 -0.58230 0.00004 0.00000 -0.00183 -0.00183 -0.58413 D36 -1.38448 0.00000 0.00000 -0.00052 -0.00052 -1.38500 D37 2.13969 -0.00002 0.00000 0.00161 0.00161 2.14131 D38 -0.00035 -0.00001 0.00000 -0.00052 -0.00052 -0.00087 D39 -2.96289 -0.00001 0.00000 -0.00045 -0.00045 -2.96334 D40 2.96264 0.00000 0.00000 -0.00089 -0.00089 2.96175 D41 0.00011 0.00000 0.00000 -0.00083 -0.00083 -0.00072 D42 -1.04164 0.00002 0.00000 0.00076 0.00076 -1.04089 D43 1.91766 0.00002 0.00000 0.00072 0.00072 1.91838 D44 -2.97271 0.00002 0.00000 0.00068 0.00068 -2.97203 D45 -0.01340 0.00002 0.00000 0.00064 0.00064 -0.01276 D46 0.58442 -0.00006 0.00000 0.00066 0.00066 0.58507 D47 -2.73947 -0.00006 0.00000 0.00062 0.00062 -2.73885 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy= 3.843524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401026 0.795984 -0.243610 2 1 0 1.204735 1.333180 -1.163609 3 1 0 1.878973 1.390877 0.524513 4 6 0 1.502989 -0.582015 -0.240327 5 1 0 2.064376 -1.096127 0.529784 6 1 0 1.388787 -1.146268 -1.158081 7 6 0 -0.490988 1.379055 0.502492 8 1 0 -0.455873 2.454634 0.391190 9 6 0 -1.309263 0.608896 -0.298045 10 1 0 -1.925425 1.079328 -1.063839 11 6 0 -0.279912 -1.433436 0.510108 12 1 0 -0.086166 -2.492750 0.405543 13 6 0 -1.204093 -0.798291 -0.293935 14 1 0 -1.743639 -1.359662 -1.056230 15 1 0 -0.157517 1.035835 1.476851 16 1 0 -0.001584 -1.038841 1.482396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083286 0.000000 3 H 1.082748 1.818703 0.000000 4 C 1.381770 2.146946 2.149104 0.000000 5 H 2.149013 3.083520 2.493911 1.082838 0.000000 6 H 2.146800 2.486276 3.083587 1.083372 1.818743 7 C 2.115740 2.377703 2.370093 2.893704 3.557690 8 H 2.569468 2.536273 2.569214 3.668405 4.356463 9 C 2.717284 2.755717 3.384221 3.054565 3.869606 10 H 3.437780 3.142021 4.134413 3.897724 4.815678 11 C 2.892050 3.558042 3.554959 2.113482 2.368513 12 H 3.667275 4.332020 4.354134 2.567775 2.567260 13 C 3.054650 3.331959 3.868799 2.716237 3.383801 14 H 3.898214 3.994475 4.815343 3.436717 4.133506 15 H 2.333789 2.985997 2.276027 2.885034 3.221647 16 H 2.883226 3.752737 3.218318 2.332425 2.275730 6 7 8 9 10 6 H 0.000000 7 C 3.559258 0.000000 8 H 4.332379 1.081892 0.000000 9 C 3.331627 1.379703 2.147107 0.000000 10 H 3.993265 2.144956 2.483578 1.089680 0.000000 11 C 2.376947 2.820411 3.893865 2.425653 3.391018 12 H 2.536419 3.894118 4.961199 3.407522 4.278048 13 C 2.755152 2.425624 3.407455 1.411117 2.153723 14 H 3.141338 3.391064 4.278109 2.153774 2.445767 15 H 3.754398 1.085532 1.811261 2.158484 3.095560 16 H 2.986101 2.654421 3.688018 2.755909 3.830289 11 12 13 14 15 11 C 0.000000 12 H 1.081951 0.000000 13 C 1.379857 2.147142 0.000000 14 H 2.145077 2.483523 1.089651 0.000000 15 H 2.654594 3.688319 2.755907 3.830233 0.000000 16 H 1.085594 1.811247 2.158528 3.095529 2.080535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453697 -0.696883 -0.253869 2 1 0 -1.287718 -1.248824 -1.171104 3 1 0 -1.978558 -1.254939 0.511271 4 6 0 -1.459024 0.684877 -0.254136 5 1 0 -1.989543 1.238947 0.510125 6 1 0 -1.297886 1.237430 -1.171967 7 6 0 0.386523 -1.408970 0.509593 8 1 0 0.277183 -2.479737 0.400081 9 6 0 1.263402 -0.699964 -0.285375 10 1 0 1.851579 -1.214283 -1.044931 11 6 0 0.372683 1.411406 0.509940 12 1 0 0.254415 2.481409 0.401660 13 6 0 1.256912 0.711138 -0.284898 14 1 0 1.840824 1.231460 -1.043615 15 1 0 0.069675 -1.040795 1.480384 16 1 0 0.059237 1.039713 1.480564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991692 3.8664354 2.4558361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0479806619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000123 0.000027 0.003789 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860282838 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0054 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 -0.000086236 0.000046301 0.000040787 2 1 -0.000003048 -0.000000434 -0.000008483 3 1 0.000001898 0.000002504 0.000008733 4 6 0.000016118 -0.000051401 -0.000001668 5 1 -0.000004582 0.000001441 0.000003738 6 1 -0.000001823 -0.000000455 0.000001563 7 6 0.000103432 0.000015093 -0.000015001 8 1 -0.000012260 0.000008617 0.000011510 9 6 -0.000031989 -0.000077466 -0.000030868 10 1 -0.000005555 -0.000001658 0.000004488 11 6 0.000006163 0.000000705 0.000008412 12 1 0.000004293 0.000003694 -0.000004057 13 6 -0.000008130 0.000055172 -0.000005049 14 1 0.000003321 0.000001661 -0.000002647 15 1 0.000019187 -0.000001847 -0.000010266 16 1 -0.000000790 -0.000001928 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103432 RMS 0.000028023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053251 RMS 0.000010570 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06937 0.00209 0.00623 0.00870 0.00963 Eigenvalues --- 0.01360 0.01477 0.01590 0.01682 0.01908 Eigenvalues --- 0.02092 0.02381 0.02643 0.02784 0.03234 Eigenvalues --- 0.03559 0.04201 0.04377 0.04678 0.05473 Eigenvalues --- 0.05876 0.06204 0.06651 0.08123 0.09358 Eigenvalues --- 0.10754 0.10962 0.12185 0.21721 0.22559 Eigenvalues --- 0.25001 0.26058 0.26447 0.27070 0.27217 Eigenvalues --- 0.27308 0.27688 0.27880 0.39936 0.59506 Eigenvalues --- 0.61041 0.67975 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 D35 1 0.53869 0.49468 -0.22682 -0.20673 0.19549 A34 D34 D6 D1 R15 1 0.18937 0.17270 -0.16083 0.15760 0.13150 RFO step: Lambda0=3.935719313D-08 Lambda=-2.78747417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068678 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00001 0.00000 0.00009 0.00009 2.04721 R2 2.04610 0.00001 0.00000 0.00010 0.00010 2.04619 R3 2.61117 0.00004 0.00000 -0.00003 -0.00003 2.61114 R4 3.99817 -0.00004 0.00000 -0.00231 -0.00231 3.99586 R5 4.41022 -0.00002 0.00000 -0.00180 -0.00180 4.40842 R6 4.30107 -0.00001 0.00000 -0.00087 -0.00087 4.30020 R7 2.04627 0.00000 0.00000 -0.00009 -0.00009 2.04618 R8 2.04728 0.00000 0.00000 -0.00010 -0.00010 2.04718 R9 3.99390 -0.00001 0.00000 0.00272 0.00272 3.99662 R10 4.40765 0.00000 0.00000 0.00092 0.00092 4.40856 R11 2.04448 0.00001 0.00000 0.00007 0.00007 2.04455 R12 2.60726 0.00005 0.00000 0.00015 0.00015 2.60741 R13 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R14 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R15 2.66663 -0.00005 0.00000 -0.00008 -0.00008 2.66654 R16 2.04459 0.00000 0.00000 -0.00006 -0.00006 2.04453 R17 2.60755 0.00001 0.00000 -0.00018 -0.00018 2.60737 R18 2.05148 0.00000 0.00000 -0.00008 -0.00008 2.05139 R19 2.05914 0.00000 0.00000 0.00005 0.00005 2.05919 A1 1.99326 0.00000 0.00000 -0.00008 -0.00008 1.99319 A2 2.10590 0.00000 0.00000 -0.00021 -0.00021 2.10569 A3 1.57158 0.00000 0.00000 0.00074 0.00074 1.57233 A4 2.04216 0.00000 0.00000 0.00106 0.00106 2.04322 A5 2.11025 0.00000 0.00000 -0.00015 -0.00015 2.11010 A6 1.56395 0.00000 0.00000 0.00014 0.00014 1.56409 A7 1.91770 0.00000 0.00000 0.00022 0.00022 1.91791 A8 1.72139 0.00000 0.00000 -0.00031 -0.00031 1.72107 A9 2.10998 0.00000 0.00000 0.00016 0.00016 2.11013 A10 2.10554 0.00000 0.00000 0.00024 0.00024 2.10577 A11 1.91808 -0.00001 0.00000 -0.00016 -0.00016 1.91792 A12 1.72084 -0.00001 0.00000 0.00044 0.00044 1.72127 A13 1.99308 0.00000 0.00000 0.00018 0.00018 1.99326 A14 1.56435 0.00000 0.00000 -0.00036 -0.00036 1.56399 A15 1.28299 0.00000 0.00000 -0.00074 -0.00074 1.28225 A16 1.57284 0.00000 0.00000 -0.00090 -0.00090 1.57195 A17 2.04393 0.00000 0.00000 -0.00116 -0.00116 2.04277 A18 1.78102 0.00001 0.00000 0.00044 0.00044 1.78146 A19 1.74357 0.00000 0.00000 0.00043 0.00043 1.74401 A20 2.11123 0.00000 0.00000 -0.00017 -0.00017 2.11106 A21 1.97872 0.00000 0.00000 -0.00015 -0.00015 1.97856 A22 2.12528 -0.00001 0.00000 -0.00007 -0.00007 2.12520 A23 2.09686 0.00000 0.00000 -0.00004 -0.00004 2.09683 A24 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10686 A25 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A26 1.78140 0.00000 0.00000 0.00002 0.00002 1.78142 A27 1.74434 0.00000 0.00000 -0.00047 -0.00047 1.74387 A28 2.11097 0.00000 0.00000 0.00014 0.00014 2.11112 A29 1.97852 0.00000 0.00000 0.00011 0.00010 1.97863 A30 2.12503 0.00000 0.00000 0.00024 0.00024 2.12526 A31 2.10671 0.00001 0.00000 0.00019 0.00019 2.10691 A32 2.06554 -0.00001 0.00000 -0.00010 -0.00010 2.06544 A33 2.09687 0.00000 0.00000 -0.00006 -0.00006 2.09681 A34 1.42020 -0.00001 0.00000 -0.00051 -0.00051 1.41969 D1 2.71351 0.00000 0.00000 0.00073 0.00073 2.71424 D2 0.00069 0.00000 0.00000 -0.00088 -0.00088 -0.00019 D3 -1.78876 0.00000 0.00000 0.00024 0.00024 -1.78852 D4 -2.24546 0.00000 0.00000 0.00012 0.00012 -2.24533 D5 -0.00162 0.00001 0.00000 0.00197 0.00197 0.00035 D6 -2.71444 0.00000 0.00000 0.00035 0.00035 -2.71408 D7 1.77930 0.00001 0.00000 0.00148 0.00148 1.78077 D8 1.32260 0.00001 0.00000 0.00136 0.00136 1.32396 D9 -1.78190 0.00000 0.00000 0.00172 0.00172 -1.78019 D10 1.78846 0.00000 0.00000 0.00010 0.00010 1.78857 D11 -0.00099 0.00000 0.00000 0.00123 0.00123 0.00024 D12 -0.45768 0.00000 0.00000 0.00111 0.00111 -0.45657 D13 -1.32518 0.00000 0.00000 0.00173 0.00173 -1.32344 D14 2.24519 0.00000 0.00000 0.00012 0.00012 2.24531 D15 0.45574 0.00000 0.00000 0.00124 0.00124 0.45698 D16 -0.00095 0.00000 0.00000 0.00113 0.00113 0.00017 D17 -0.94272 0.00000 0.00000 -0.00094 -0.00094 -0.94366 D18 1.23614 0.00000 0.00000 -0.00080 -0.00080 1.23534 D19 1.05055 0.00000 0.00000 -0.00102 -0.00102 1.04953 D20 -3.05378 0.00000 0.00000 -0.00088 -0.00088 -3.05466 D21 -3.08694 0.00000 0.00000 -0.00108 -0.00108 -3.08802 D22 -0.90808 0.00000 0.00000 -0.00094 -0.00094 -0.90902 D23 0.87058 0.00000 0.00000 0.00058 0.00058 0.87116 D24 3.08876 0.00000 0.00000 -0.00118 -0.00118 3.08758 D25 0.90975 0.00000 0.00000 -0.00116 -0.00116 0.90859 D26 -1.04878 0.00000 0.00000 -0.00120 -0.00120 -1.04998 D27 3.05540 0.00000 0.00000 -0.00118 -0.00118 3.05422 D28 0.94430 0.00000 0.00000 -0.00101 -0.00101 0.94329 D29 -1.23471 0.00000 0.00000 -0.00100 -0.00100 -1.23571 D30 -1.91875 0.00000 0.00000 0.00014 0.00014 -1.91861 D31 1.04065 0.00000 0.00000 0.00011 0.00011 1.04076 D32 0.01149 0.00001 0.00000 0.00093 0.00093 0.01241 D33 2.97089 0.00001 0.00000 0.00089 0.00089 2.97178 D34 2.73965 -0.00001 0.00000 -0.00026 -0.00026 2.73939 D35 -0.58413 0.00000 0.00000 -0.00029 -0.00029 -0.58443 D36 -1.38500 -0.00001 0.00000 -0.00010 -0.00010 -1.38510 D37 2.14131 0.00001 0.00000 0.00100 0.00100 2.14230 D38 -0.00087 0.00000 0.00000 0.00100 0.00100 0.00013 D39 -2.96334 0.00000 0.00000 0.00082 0.00082 -2.96252 D40 2.96175 0.00001 0.00000 0.00095 0.00095 2.96270 D41 -0.00072 0.00001 0.00000 0.00077 0.00077 0.00005 D42 -1.04089 0.00000 0.00000 0.00025 0.00025 -1.04064 D43 1.91838 0.00000 0.00000 0.00043 0.00043 1.91881 D44 -2.97203 0.00000 0.00000 0.00049 0.00049 -2.97153 D45 -0.01276 0.00000 0.00000 0.00067 0.00067 -0.01209 D46 0.58507 0.00000 0.00000 -0.00093 -0.00093 0.58414 D47 -2.73885 0.00000 0.00000 -0.00075 -0.00075 -2.73960 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.196970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400614 0.796412 -0.243928 2 1 0 1.204375 1.332890 -1.164416 3 1 0 1.878846 1.391926 0.523607 4 6 0 1.503486 -0.581504 -0.239977 5 1 0 2.064237 -1.095063 0.530900 6 1 0 1.389311 -1.146499 -1.157217 7 6 0 -0.490189 1.378732 0.502372 8 1 0 -0.455620 2.454426 0.391631 9 6 0 -1.309100 0.608837 -0.297903 10 1 0 -1.925508 1.079555 -1.063310 11 6 0 -0.280719 -1.434047 0.510135 12 1 0 -0.086877 -2.493264 0.405096 13 6 0 -1.204237 -0.798331 -0.294057 14 1 0 -1.743731 -1.359343 -1.056688 15 1 0 -0.156537 1.035323 1.476634 16 1 0 -0.001924 -1.039654 1.482323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082799 1.818741 0.000000 4 C 1.381756 2.146849 2.149042 0.000000 5 H 2.149053 3.083571 2.493900 1.082790 0.000000 6 H 2.146888 2.486287 3.083572 1.083321 1.818766 7 C 2.114520 2.377358 2.369167 2.892809 3.556060 8 H 2.568764 2.536672 2.568279 3.667954 4.355220 9 C 2.716735 2.755477 3.383949 3.054653 3.869055 10 H 3.437244 3.141746 4.133884 3.898076 4.815447 11 C 2.893171 3.558871 3.556688 2.114920 2.369422 12 H 3.668218 4.332453 4.355779 2.569085 2.568673 13 C 3.054663 3.331822 3.869264 2.716928 3.384010 14 H 3.898046 3.993876 4.815587 3.437508 4.134113 15 H 2.332837 2.985930 2.275568 2.883844 3.219440 16 H 2.884128 3.753579 3.220096 2.332911 2.275367 6 7 8 9 10 6 H 0.000000 7 C 3.558588 0.000000 8 H 4.332361 1.081931 0.000000 9 C 3.331823 1.379781 2.147111 0.000000 10 H 3.994016 2.144997 2.483484 1.089671 0.000000 11 C 2.377341 2.820578 3.894208 2.425668 3.391055 12 H 2.536480 3.894159 4.961430 3.407501 4.278063 13 C 2.755495 2.425648 3.407495 1.411075 2.153703 14 H 3.141872 3.391031 4.278047 2.153692 2.445672 15 H 3.753287 1.085560 1.811225 2.158535 3.095566 16 H 2.985653 2.654675 3.688366 2.755982 3.830336 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 C 1.379763 2.147116 0.000000 14 H 2.144975 2.483497 1.089676 0.000000 15 H 2.654680 3.688355 2.755958 3.830317 0.000000 16 H 1.085551 1.811246 2.158545 3.095588 2.080737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457006 -0.689629 -0.254051 2 1 0 -1.293958 -1.241931 -1.171654 3 1 0 -1.985180 -1.245305 0.510613 4 6 0 -1.455866 0.692126 -0.253957 5 1 0 -1.982842 1.248593 0.510945 6 1 0 -1.291738 1.244355 -1.171394 7 6 0 0.378218 -1.410534 0.509784 8 1 0 0.263689 -2.480879 0.401066 9 6 0 1.259498 -0.706708 -0.285057 10 1 0 1.845151 -1.224630 -1.044102 11 6 0 0.381073 1.410043 0.509677 12 1 0 0.268427 2.480548 0.400687 13 6 0 1.260856 0.704366 -0.285148 14 1 0 1.847476 1.221040 -1.044305 15 1 0 0.063161 -1.040258 1.480389 16 1 0 0.065180 1.040478 1.480271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990246 3.8663222 2.4556878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470016687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000115 0.000004 0.002673 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186671 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0054 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 0.000001370 0.000016137 -0.000000454 2 1 -0.000006906 0.000001398 0.000001219 3 1 -0.000002654 0.000001303 0.000005035 4 6 -0.000010317 -0.000020103 0.000008092 5 1 -0.000000342 -0.000001615 0.000000775 6 1 0.000000456 -0.000000121 -0.000002223 7 6 0.000003554 0.000003606 0.000003210 8 1 0.000007219 -0.000002089 -0.000003307 9 6 -0.000003338 0.000012727 -0.000003372 10 1 -0.000000765 -0.000000165 -0.000000126 11 6 0.000016405 0.000010750 -0.000005533 12 1 0.000001944 0.000000743 0.000000978 13 6 -0.000007200 -0.000019952 -0.000001504 14 1 -0.000000997 -0.000000207 0.000000006 15 1 0.000003277 -0.000003513 -0.000001956 16 1 -0.000001707 0.000001103 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020103 RMS 0.000006656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015170 RMS 0.000003106 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06266 0.00195 0.00663 0.00821 0.00961 Eigenvalues --- 0.01339 0.01447 0.01530 0.01684 0.01884 Eigenvalues --- 0.02091 0.02415 0.02621 0.02752 0.03234 Eigenvalues --- 0.03510 0.04204 0.04359 0.04642 0.05471 Eigenvalues --- 0.05880 0.06151 0.06664 0.08110 0.09347 Eigenvalues --- 0.10758 0.10962 0.12185 0.21721 0.22559 Eigenvalues --- 0.25001 0.26058 0.26448 0.27070 0.27217 Eigenvalues --- 0.27309 0.27688 0.27879 0.40120 0.59482 Eigenvalues --- 0.61043 0.68145 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 D35 1 0.53259 0.50281 -0.22526 -0.20134 0.19722 A34 D34 D6 D1 R15 1 0.19242 0.16977 -0.16276 0.15805 0.12603 RFO step: Lambda0=1.722077356D-09 Lambda=-1.49733328D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012895 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00001 0.00000 0.00000 0.00000 2.61114 R4 3.99586 -0.00001 0.00000 0.00035 0.00035 3.99621 R5 4.40842 0.00000 0.00000 0.00002 0.00002 4.40844 R6 4.30020 0.00000 0.00000 -0.00018 -0.00018 4.30002 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R9 3.99662 -0.00001 0.00000 -0.00032 -0.00032 3.99630 R10 4.40856 0.00000 0.00000 -0.00017 -0.00017 4.40840 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R13 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66654 0.00002 0.00000 0.00006 0.00006 2.66660 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.60737 0.00000 0.00000 0.00000 0.00000 2.60738 R18 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99319 0.00000 0.00000 0.00005 0.00005 1.99323 A2 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A3 1.57233 0.00000 0.00000 -0.00023 -0.00023 1.57209 A4 2.04322 0.00000 0.00000 -0.00025 -0.00025 2.04297 A5 2.11010 0.00000 0.00000 0.00002 0.00002 2.11012 A6 1.56409 0.00000 0.00000 -0.00004 -0.00004 1.56405 A7 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91790 A8 1.72107 0.00000 0.00000 0.00005 0.00005 1.72113 A9 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A10 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A11 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A12 1.72127 0.00000 0.00000 -0.00014 -0.00014 1.72113 A13 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99324 A14 1.56399 0.00000 0.00000 0.00002 0.00002 1.56401 A15 1.28225 0.00000 0.00000 0.00010 0.00010 1.28236 A16 1.57195 0.00000 0.00000 0.00013 0.00013 1.57208 A17 2.04277 0.00000 0.00000 0.00018 0.00018 2.04295 A18 1.78146 0.00000 0.00000 -0.00014 -0.00014 1.78132 A19 1.74401 0.00000 0.00000 0.00001 0.00001 1.74402 A20 2.11106 0.00000 0.00000 0.00006 0.00006 2.11112 A21 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A22 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12520 A23 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A24 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A25 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A26 1.78142 0.00000 0.00000 -0.00007 -0.00007 1.78135 A27 1.74387 0.00000 0.00000 0.00013 0.00013 1.74400 A28 2.11112 0.00000 0.00000 0.00001 0.00001 2.11112 A29 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A30 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A31 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A32 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A33 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A34 1.41969 0.00000 0.00000 0.00020 0.00020 1.41989 D1 2.71424 0.00000 0.00000 0.00004 0.00004 2.71428 D2 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00002 D3 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D4 -2.24533 0.00000 0.00000 0.00008 0.00008 -2.24525 D5 0.00035 0.00000 0.00000 -0.00030 -0.00030 0.00005 D6 -2.71408 0.00000 0.00000 -0.00016 -0.00016 -2.71425 D7 1.78077 0.00000 0.00000 -0.00030 -0.00030 1.78048 D8 1.32396 0.00000 0.00000 -0.00026 -0.00026 1.32370 D9 -1.78019 0.00000 0.00000 -0.00024 -0.00024 -1.78043 D10 1.78857 0.00000 0.00000 -0.00011 -0.00011 1.78846 D11 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D12 -0.45657 0.00000 0.00000 -0.00020 -0.00020 -0.45678 D13 -1.32344 0.00000 0.00000 -0.00022 -0.00022 -1.32366 D14 2.24531 0.00000 0.00000 -0.00008 -0.00008 2.24523 D15 0.45698 0.00000 0.00000 -0.00021 -0.00021 0.45677 D16 0.00017 0.00000 0.00000 -0.00018 -0.00018 0.00000 D17 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D18 1.23534 0.00000 0.00000 0.00014 0.00014 1.23549 D19 1.04953 0.00000 0.00000 0.00017 0.00017 1.04970 D20 -3.05466 0.00000 0.00000 0.00019 0.00019 -3.05447 D21 -3.08802 0.00000 0.00000 0.00017 0.00017 -3.08785 D22 -0.90902 0.00000 0.00000 0.00019 0.00019 -0.90883 D23 0.87116 0.00000 0.00000 -0.00005 -0.00005 0.87111 D24 3.08758 0.00000 0.00000 0.00026 0.00026 3.08785 D25 0.90859 0.00000 0.00000 0.00023 0.00023 0.90882 D26 -1.04998 0.00000 0.00000 0.00027 0.00027 -1.04971 D27 3.05422 0.00000 0.00000 0.00023 0.00023 3.05445 D28 0.94329 0.00000 0.00000 0.00025 0.00025 0.94354 D29 -1.23571 0.00000 0.00000 0.00021 0.00021 -1.23549 D30 -1.91861 0.00000 0.00000 -0.00007 -0.00007 -1.91867 D31 1.04076 0.00000 0.00000 -0.00005 -0.00005 1.04071 D32 0.01241 0.00000 0.00000 -0.00020 -0.00020 0.01221 D33 2.97178 0.00000 0.00000 -0.00018 -0.00018 2.97160 D34 2.73939 0.00000 0.00000 0.00012 0.00012 2.73951 D35 -0.58443 0.00000 0.00000 0.00014 0.00014 -0.58429 D36 -1.38510 0.00001 0.00000 0.00017 0.00017 -1.38493 D37 2.14230 0.00000 0.00000 -0.00013 -0.00013 2.14217 D38 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D39 -2.96252 0.00000 0.00000 -0.00011 -0.00011 -2.96263 D40 2.96270 0.00000 0.00000 -0.00012 -0.00012 2.96258 D41 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D42 -1.04064 0.00000 0.00000 -0.00003 -0.00003 -1.04067 D43 1.91881 0.00000 0.00000 -0.00007 -0.00007 1.91874 D44 -2.97153 0.00000 0.00000 -0.00005 -0.00005 -2.97158 D45 -0.01209 0.00000 0.00000 -0.00008 -0.00008 -0.01217 D46 0.58414 0.00000 0.00000 0.00011 0.00011 0.58426 D47 -2.73960 0.00000 0.00000 0.00008 0.00008 -2.73952 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.625620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1145 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,15) 2.2756 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3329 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,13) 1.4111 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3798 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6471 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.0878 -DE/DX = 0.0 ! ! A4 A(2,1,15) 117.0679 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.8999 -DE/DX = 0.0 ! ! A6 A(3,1,7) 89.6159 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8884 -DE/DX = 0.0 ! ! A8 A(4,1,15) 98.6103 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9016 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.652 -DE/DX = 0.0 ! ! A11 A(1,4,11) 109.8887 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6216 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2054 -DE/DX = 0.0 ! ! A14 A(5,4,11) 89.6102 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4676 -DE/DX = 0.0 ! ! A16 A(6,4,11) 90.066 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0423 -DE/DX = 0.0 ! ! A18 A(1,7,8) 102.07 -DE/DX = 0.0 ! ! A19 A(1,7,9) 99.9242 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.9549 -DE/DX = 0.0 ! ! A21 A(8,7,15) 113.3634 -DE/DX = 0.0 ! ! A22 A(9,7,15) 121.7652 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.1393 -DE/DX = 0.0 ! ! A24 A(7,9,13) 120.7139 -DE/DX = 0.0 ! ! A25 A(10,9,13) 118.3424 -DE/DX = 0.0 ! ! A26 A(4,11,12) 102.0677 -DE/DX = 0.0 ! ! A27 A(4,11,13) 99.9165 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.958 -DE/DX = 0.0 ! ! A29 A(12,11,16) 113.3671 -DE/DX = 0.0 ! ! A30 A(13,11,16) 121.7686 -DE/DX = 0.0 ! ! A31 A(9,13,11) 120.7169 -DE/DX = 0.0 ! ! A32 A(9,13,14) 118.3409 -DE/DX = 0.0 ! ! A33 A(11,13,14) 120.1384 -DE/DX = 0.0 ! ! A34 A(3,15,7) 81.3423 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5143 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0111 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4747 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6482 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0199 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5055 -DE/DX = 0.0 ! ! D7 D(3,1,4,11) 102.0309 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8574 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) -101.9972 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) 102.4773 -DE/DX = 0.0 ! ! D11 D(7,1,4,11) 0.0137 -DE/DX = 0.0 ! ! D12 D(7,1,4,16) -26.1597 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -75.8277 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 128.6469 -DE/DX = 0.0 ! ! D15 D(15,1,4,11) 26.1833 -DE/DX = 0.0 ! ! D16 D(15,1,4,16) 0.0098 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) -54.0676 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 70.7799 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 60.1335 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -175.019 -DE/DX = 0.0 ! ! D21 D(4,1,7,8) -176.9308 -DE/DX = 0.0 ! ! D22 D(4,1,7,9) -52.0832 -DE/DX = 0.0 ! ! D23 D(7,3,15,1) 49.914 -DE/DX = 0.0 ! ! D24 D(1,4,11,12) 176.9055 -DE/DX = 0.0 ! ! D25 D(1,4,11,13) 52.0584 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) -60.1592 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) 174.9937 -DE/DX = 0.0 ! ! D28 D(6,4,11,12) 54.0463 -DE/DX = 0.0 ! ! D29 D(6,4,11,13) -70.8008 -DE/DX = 0.0 ! ! D30 D(1,7,9,10) -109.928 -DE/DX = 0.0 ! ! D31 D(1,7,9,13) 59.6312 -DE/DX = 0.0 ! ! D32 D(8,7,9,10) 0.7111 -DE/DX = 0.0 ! ! D33 D(8,7,9,13) 170.2703 -DE/DX = 0.0 ! ! D34 D(15,7,9,10) 156.9556 -DE/DX = 0.0 ! ! D35 D(15,7,9,13) -33.4852 -DE/DX = 0.0 ! ! D36 D(8,7,15,3) -79.3606 -DE/DX = 0.0 ! ! D37 D(9,7,15,3) 122.745 -DE/DX = 0.0 ! ! D38 D(7,9,13,11) 0.0073 -DE/DX = 0.0 ! ! D39 D(7,9,13,14) -169.74 -DE/DX = 0.0 ! ! D40 D(10,9,13,11) 169.7502 -DE/DX = 0.0 ! ! D41 D(10,9,13,14) 0.0029 -DE/DX = 0.0 ! ! D42 D(4,11,13,9) -59.6241 -DE/DX = 0.0 ! ! D43 D(4,11,13,14) 109.9395 -DE/DX = 0.0 ! ! D44 D(12,11,13,9) -170.2562 -DE/DX = 0.0 ! ! D45 D(12,11,13,14) -0.6926 -DE/DX = 0.0 ! ! D46 D(16,11,13,9) 33.469 -DE/DX = 0.0 ! ! D47 D(16,11,13,14) -156.9674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400614 0.796412 -0.243928 2 1 0 1.204375 1.332890 -1.164416 3 1 0 1.878846 1.391926 0.523607 4 6 0 1.503486 -0.581504 -0.239977 5 1 0 2.064237 -1.095063 0.530900 6 1 0 1.389311 -1.146499 -1.157217 7 6 0 -0.490189 1.378732 0.502372 8 1 0 -0.455620 2.454426 0.391631 9 6 0 -1.309100 0.608837 -0.297903 10 1 0 -1.925508 1.079555 -1.063310 11 6 0 -0.280719 -1.434047 0.510135 12 1 0 -0.086877 -2.493264 0.405096 13 6 0 -1.204237 -0.798331 -0.294057 14 1 0 -1.743731 -1.359343 -1.056688 15 1 0 -0.156537 1.035323 1.476634 16 1 0 -0.001924 -1.039654 1.482323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082799 1.818741 0.000000 4 C 1.381756 2.146849 2.149042 0.000000 5 H 2.149053 3.083571 2.493900 1.082790 0.000000 6 H 2.146888 2.486287 3.083572 1.083321 1.818766 7 C 2.114520 2.377358 2.369167 2.892809 3.556060 8 H 2.568764 2.536672 2.568279 3.667954 4.355220 9 C 2.716735 2.755477 3.383949 3.054653 3.869055 10 H 3.437244 3.141746 4.133884 3.898076 4.815447 11 C 2.893171 3.558871 3.556688 2.114920 2.369422 12 H 3.668218 4.332453 4.355779 2.569085 2.568673 13 C 3.054663 3.331822 3.869264 2.716928 3.384010 14 H 3.898046 3.993876 4.815587 3.437508 4.134113 15 H 2.332837 2.985930 2.275568 2.883844 3.219440 16 H 2.884128 3.753579 3.220096 2.332911 2.275367 6 7 8 9 10 6 H 0.000000 7 C 3.558588 0.000000 8 H 4.332361 1.081931 0.000000 9 C 3.331823 1.379781 2.147111 0.000000 10 H 3.994016 2.144997 2.483484 1.089671 0.000000 11 C 2.377341 2.820578 3.894208 2.425668 3.391055 12 H 2.536480 3.894159 4.961430 3.407501 4.278063 13 C 2.755495 2.425648 3.407495 1.411075 2.153703 14 H 3.141872 3.391031 4.278047 2.153692 2.445672 15 H 3.753287 1.085560 1.811225 2.158535 3.095566 16 H 2.985653 2.654675 3.688366 2.755982 3.830336 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 C 1.379763 2.147116 0.000000 14 H 2.144975 2.483497 1.089676 0.000000 15 H 2.654680 3.688355 2.755958 3.830317 0.000000 16 H 1.085551 1.811246 2.158545 3.095588 2.080737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457006 -0.689629 -0.254051 2 1 0 -1.293958 -1.241931 -1.171654 3 1 0 -1.985180 -1.245305 0.510613 4 6 0 -1.455866 0.692126 -0.253957 5 1 0 -1.982842 1.248593 0.510945 6 1 0 -1.291738 1.244355 -1.171394 7 6 0 0.378218 -1.410534 0.509784 8 1 0 0.263689 -2.480879 0.401066 9 6 0 1.259498 -0.706708 -0.285057 10 1 0 1.845151 -1.224630 -1.044102 11 6 0 0.381073 1.410043 0.509677 12 1 0 0.268427 2.480548 0.400687 13 6 0 1.260856 0.704366 -0.285148 14 1 0 1.847476 1.221040 -1.044305 15 1 0 0.063161 -1.040258 1.480389 16 1 0 0.065180 1.040478 1.480271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990246 3.8663222 2.4556878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.27705 0.50623 0.11915 -0.12796 -0.40900 2 1PX 0.04598 -0.04474 0.03278 0.05731 0.03722 3 1PY 0.06281 0.14403 -0.08525 -0.08321 0.27841 4 1PZ 0.01256 -0.00509 0.01094 0.06220 0.00323 5 2 H 1S 0.11893 0.19667 0.08198 -0.05941 -0.27196 6 3 H 1S 0.11321 0.21072 0.07924 -0.01903 -0.28971 7 4 C 1S 0.27702 0.50614 -0.11955 -0.12801 0.40902 8 1PX 0.04587 -0.04498 -0.03286 0.05744 -0.03670 9 1PY -0.06291 -0.14401 -0.08507 0.08307 0.27848 10 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00317 11 5 H 1S 0.11320 0.21066 -0.07940 -0.01905 0.28972 12 6 H 1S 0.11892 0.19660 -0.08216 -0.05941 0.27197 13 7 C 1S 0.34938 -0.08913 0.47060 0.36868 0.04135 14 1PX 0.04157 -0.11787 0.05607 -0.05854 0.16480 15 1PY 0.09841 -0.03970 -0.01118 -0.08489 0.02292 16 1PZ -0.05786 0.03544 -0.05757 0.12104 -0.05064 17 8 H 1S 0.12146 -0.01621 0.22681 0.21652 -0.00734 18 9 C 1S 0.42080 -0.30391 0.28792 -0.26962 0.18316 19 1PX -0.08912 -0.01595 -0.08330 -0.15007 0.01590 20 1PY 0.06860 -0.06950 -0.20455 -0.20380 -0.12114 21 1PZ 0.05899 -0.01159 0.06471 0.17740 0.00874 22 10 H 1S 0.13873 -0.12358 0.13523 -0.18305 0.11908 23 11 C 1S 0.34932 -0.08949 -0.47056 0.36871 -0.04133 24 1PX 0.04137 -0.11778 -0.05599 -0.05838 -0.16473 25 1PY -0.09850 0.03993 -0.01106 0.08501 0.02321 26 1PZ -0.05785 0.03550 0.05756 0.12100 0.05071 27 12 H 1S 0.12143 -0.01638 -0.22680 0.21653 0.00733 28 13 C 1S 0.42078 -0.30411 -0.28775 -0.26959 -0.18318 29 1PX -0.08923 -0.01575 0.08291 -0.14968 -0.01616 30 1PY -0.06843 0.06938 -0.20477 0.20413 -0.12112 31 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00868 32 14 H 1S 0.13873 -0.12367 -0.13515 -0.18304 -0.11911 33 15 H 1S 0.16153 -0.00769 0.17524 0.23629 -0.03392 34 16 H 1S 0.16150 -0.00782 -0.17525 0.23629 0.03399 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.14377 -0.01030 -0.00304 -0.02073 -0.02211 2 1PX -0.03191 0.00569 -0.20027 0.10964 -0.11622 3 1PY -0.09362 0.09567 -0.04452 -0.19086 -0.56129 4 1PZ -0.04981 0.13626 0.42616 -0.22202 0.02980 5 2 H 1S 0.12477 -0.11908 -0.24208 0.19872 0.17009 6 3 H 1S 0.07760 0.02118 0.28216 -0.07454 0.25518 7 4 C 1S -0.14377 -0.01039 -0.00306 -0.02074 -0.02207 8 1PX 0.03175 0.00554 -0.20017 0.10999 -0.11525 9 1PY -0.09366 -0.09575 0.04478 0.19070 0.56150 10 1PZ 0.04963 0.13628 0.42619 -0.22204 0.02997 11 5 H 1S -0.07767 0.02115 0.28216 -0.07458 0.25522 12 6 H 1S -0.12467 -0.11917 -0.24210 0.19875 0.17006 13 7 C 1S -0.23978 -0.06012 -0.00926 -0.00420 -0.02880 14 1PX 0.14999 -0.01517 -0.08319 -0.24092 0.00973 15 1PY 0.11898 0.34626 -0.09863 -0.04796 0.04864 16 1PZ -0.25309 0.15529 0.15881 0.30685 -0.14796 17 8 H 1S -0.18738 -0.26315 0.05769 0.03528 -0.03362 18 9 C 1S 0.28061 -0.00134 0.02508 -0.01991 0.01972 19 1PX 0.07028 -0.12995 0.20771 0.18675 -0.14011 20 1PY -0.16675 0.29736 0.03780 0.28593 0.05541 21 1PZ -0.11741 0.23163 -0.13233 -0.16010 0.07071 22 10 H 1S 0.25963 -0.24391 0.13833 0.04718 -0.10214 23 11 C 1S 0.23981 -0.06006 -0.00919 -0.00422 -0.02874 24 1PX -0.14978 -0.01583 -0.08299 -0.24083 0.00975 25 1PY 0.11938 -0.34617 0.09881 0.04843 -0.04945 26 1PZ 0.25301 0.15542 0.15885 0.30685 -0.14773 27 12 H 1S 0.18744 -0.26310 0.05772 0.03525 -0.03416 28 13 C 1S -0.28061 -0.00139 0.02503 -0.01988 0.01983 29 1PX -0.07060 -0.13053 0.20759 0.18620 -0.14040 30 1PY -0.16653 -0.29710 -0.03825 -0.28630 -0.05513 31 1PZ 0.11739 0.23172 -0.13228 -0.16010 0.07100 32 14 H 1S -0.25959 -0.24396 0.13825 0.04723 -0.10230 33 15 H 1S -0.24397 0.14801 0.10461 0.23686 -0.10544 34 16 H 1S 0.24393 0.14808 0.10467 0.23687 -0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.02233 0.01002 0.00113 -0.00355 0.00034 2 1PX -0.00032 -0.30380 0.11798 0.16831 -0.15855 3 1PY -0.00396 -0.03383 -0.00206 -0.10880 -0.00084 4 1PZ 0.04555 -0.18851 -0.27054 0.04923 0.37580 5 2 H 1S -0.02438 0.09092 0.20013 0.03134 -0.27946 6 3 H 1S 0.03517 0.02584 -0.20533 0.00881 0.28240 7 4 C 1S -0.02237 0.01005 -0.00105 -0.00359 -0.00033 8 1PX 0.00022 -0.30271 -0.12033 0.16844 0.15851 9 1PY -0.00309 0.03439 -0.00161 0.10850 -0.00108 10 1PZ -0.04540 -0.19059 0.26905 0.04928 -0.37579 11 5 H 1S -0.03477 0.02414 0.20553 0.00887 -0.28240 12 6 H 1S 0.02459 0.09244 -0.19940 0.03131 0.27942 13 7 C 1S 0.05071 -0.00724 0.05267 -0.00573 0.01052 14 1PX 0.08785 0.31259 0.11507 -0.07400 0.10592 15 1PY 0.48464 0.04619 -0.01127 0.33004 -0.05691 16 1PZ 0.11745 0.22752 -0.29377 0.03746 -0.23672 17 8 H 1S -0.34736 -0.08520 0.05340 -0.26975 0.06249 18 9 C 1S 0.06369 0.02339 -0.06550 -0.04694 -0.02029 19 1PX -0.14292 0.28546 -0.25000 -0.04263 -0.14716 20 1PY 0.00430 -0.18515 0.02484 -0.38705 -0.00534 21 1PZ 0.20131 0.27544 0.20779 -0.19846 0.13754 22 10 H 1S -0.12701 0.05551 -0.27237 0.22258 -0.16185 23 11 C 1S -0.05075 -0.00681 -0.05272 -0.00573 -0.01052 24 1PX -0.08706 0.31330 -0.11254 -0.07446 -0.10600 25 1PY 0.48476 -0.04648 -0.01147 -0.32980 -0.05685 26 1PZ -0.11783 0.22497 0.29565 0.03735 0.23677 27 12 H 1S 0.34736 -0.08465 -0.05418 -0.26966 -0.06264 28 13 C 1S -0.06367 0.02281 0.06566 -0.04697 0.02028 29 1PX 0.14259 0.28384 0.25235 -0.04201 0.14714 30 1PY 0.00379 0.18442 0.02598 0.38710 -0.00542 31 1PZ -0.20134 0.27695 -0.20566 -0.19834 -0.13759 32 14 H 1S 0.12683 0.05336 0.27291 0.22240 0.16196 33 15 H 1S 0.18660 0.09212 -0.20005 0.15859 -0.18446 34 16 H 1S -0.18679 0.09035 0.20086 0.15843 0.18453 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02468 0.07545 0.04526 0.07024 0.05854 2 1PX 0.22343 0.47463 0.21321 0.48741 0.34847 3 1PY 0.02133 -0.10070 -0.04224 -0.07083 -0.05666 4 1PZ 0.11106 0.18452 0.09052 0.19715 0.14651 5 2 H 1S -0.07540 0.02435 0.04279 -0.03122 -0.00195 6 3 H 1S -0.05210 0.01068 0.04864 -0.04301 0.00080 7 4 C 1S 0.02642 0.07480 0.04547 -0.07002 -0.05845 8 1PX -0.21252 0.47990 0.21505 -0.48689 -0.34845 9 1PY 0.02405 0.09932 0.04209 -0.06979 -0.05599 10 1PZ -0.10685 0.18701 0.09120 -0.19685 -0.14642 11 5 H 1S 0.05228 0.00947 0.04846 0.04312 -0.00078 12 6 H 1S 0.07594 0.02265 0.04269 0.03134 0.00197 13 7 C 1S 0.05705 -0.04513 -0.08131 -0.01835 -0.04930 14 1PX -0.46737 0.04051 0.47968 -0.02941 0.34800 15 1PY 0.15998 -0.04010 -0.14507 -0.00665 -0.09852 16 1PZ -0.26483 -0.03950 0.28363 -0.02101 0.17995 17 8 H 1S -0.04122 0.00918 0.00712 -0.00186 -0.02127 18 9 C 1S 0.00055 0.00636 -0.00427 0.01677 -0.05369 19 1PX -0.20255 0.34417 -0.22934 0.34328 -0.30370 20 1PY 0.03523 -0.02255 0.04757 -0.00952 0.00319 21 1PZ -0.25065 0.29955 -0.20943 0.29217 -0.29856 22 10 H 1S 0.05364 -0.00727 -0.03353 -0.01103 0.00099 23 11 C 1S -0.05801 -0.04379 -0.08130 0.01808 0.04922 24 1PX 0.46862 0.02986 0.47999 0.03100 -0.34798 25 1PY 0.16007 0.03638 0.14427 -0.00622 -0.09786 26 1PZ 0.26388 -0.04555 0.28359 0.02199 -0.17983 27 12 H 1S 0.04142 0.00827 0.00708 0.00184 0.02128 28 13 C 1S -0.00041 0.00636 -0.00424 -0.01677 0.05367 29 1PX 0.21058 0.33944 -0.22845 -0.34404 0.30371 30 1PY 0.03532 0.02112 -0.04712 -0.00904 0.00262 31 1PZ 0.25753 0.29364 -0.20857 -0.29281 0.29848 32 14 H 1S -0.05383 -0.00603 -0.03357 0.01092 -0.00102 33 15 H 1S 0.00548 -0.09713 0.01215 -0.07275 0.01734 34 16 H 1S -0.00774 -0.09695 0.01190 0.07276 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20523 -0.02427 -0.01614 2 1PX 0.00025 0.01144 0.06816 0.17247 -0.00047 3 1PY 0.02361 -0.00184 0.62738 0.02322 0.01629 4 1PZ 0.00048 -0.00452 0.02738 -0.39927 0.04774 5 2 H 1S 0.00328 -0.00744 0.16786 -0.36523 0.06337 6 3 H 1S 0.00909 0.00539 0.16416 0.41301 -0.02798 7 4 C 1S -0.01089 0.00308 -0.20512 -0.02558 -0.01624 8 1PX -0.00021 0.01142 -0.06820 0.17188 -0.00052 9 1PY 0.02361 0.00188 0.62760 -0.01937 -0.01610 10 1PZ -0.00049 -0.00453 -0.02467 -0.39934 0.04769 11 5 H 1S -0.00906 0.00537 -0.16677 0.41181 -0.02800 12 6 H 1S -0.00329 -0.00747 -0.16544 -0.36623 0.06331 13 7 C 1S 0.03961 -0.14406 -0.02913 -0.01876 -0.14532 14 1PX 0.13030 -0.22027 -0.00103 -0.00924 -0.10974 15 1PY 0.22590 -0.08902 0.00213 -0.03998 -0.40395 16 1PZ -0.02713 0.31192 -0.00544 -0.01831 -0.07989 17 8 H 1S 0.24696 0.04565 0.02674 -0.02817 -0.29830 18 9 C 1S 0.14331 0.07220 -0.00634 0.02407 0.24205 19 1PX 0.05779 -0.29677 0.00660 -0.00117 -0.07244 20 1PY 0.56917 -0.06184 -0.03697 -0.01736 -0.15054 21 1PZ -0.04748 0.29520 0.00631 0.00461 0.06971 22 10 H 1S 0.11074 0.31078 -0.01444 -0.02082 -0.16611 23 11 C 1S -0.03953 -0.14404 0.02929 -0.01857 -0.14529 24 1PX -0.12975 -0.22011 0.00114 -0.00915 -0.10894 25 1PY 0.22603 0.08961 0.00172 0.04000 0.40407 26 1PZ 0.02694 0.31186 0.00556 -0.01829 -0.07995 27 12 H 1S -0.24692 0.04548 -0.02643 -0.02833 -0.29827 28 13 C 1S -0.14339 0.07209 0.00612 0.02412 0.24191 29 1PX -0.05652 -0.29658 -0.00661 -0.00118 -0.07207 30 1PY 0.56924 0.06271 -0.03711 0.01711 0.15085 31 1PZ 0.04726 0.29524 -0.00639 0.00456 0.06965 32 14 H 1S -0.11086 0.31074 0.01458 -0.02072 -0.16614 33 15 H 1S -0.07516 -0.20587 0.01937 0.03870 0.28605 34 16 H 1S 0.07523 -0.20579 -0.01970 0.03856 0.28602 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00714 -0.08894 0.09916 0.47083 -0.02684 2 1PX 0.01919 0.03849 -0.02258 -0.13203 -0.00499 3 1PY -0.00770 -0.02381 -0.06784 0.03114 -0.04033 4 1PZ 0.00276 -0.01451 -0.01959 0.06227 0.02912 5 2 H 1S 0.00439 0.03594 -0.10346 -0.25310 0.01886 6 3 H 1S 0.00310 0.07163 -0.07818 -0.40776 -0.02321 7 4 C 1S 0.00713 0.08895 0.09922 -0.47073 0.02698 8 1PX -0.01919 -0.03852 -0.02243 0.13200 0.00490 9 1PY -0.00768 -0.02374 0.06796 0.03099 -0.04022 10 1PZ -0.00277 0.01453 -0.01956 -0.06237 -0.02914 11 5 H 1S -0.00308 -0.07165 -0.07824 0.40771 0.02308 12 6 H 1S -0.00439 -0.03594 -0.10355 0.25294 -0.01900 13 7 C 1S -0.21331 -0.16693 0.39972 0.00828 -0.18658 14 1PX -0.23201 0.01921 -0.04594 0.01077 0.05105 15 1PY -0.03840 -0.11582 -0.14268 -0.01529 0.36975 16 1PZ 0.34144 -0.15118 0.14487 0.01119 0.00795 17 8 H 1S 0.14859 -0.00133 -0.38449 -0.00004 0.43425 18 9 C 1S 0.35218 0.34029 -0.00624 0.07370 -0.15119 19 1PX -0.24866 0.13161 0.05831 0.04253 0.07842 20 1PY -0.03092 0.05525 0.03323 -0.00484 -0.28479 21 1PZ 0.17392 -0.15560 -0.08052 -0.07038 -0.10172 22 10 H 1S -0.04820 -0.39971 -0.05173 -0.11420 -0.11060 23 11 C 1S 0.21334 0.16691 0.39964 -0.00826 0.18659 24 1PX 0.23193 -0.01941 -0.04572 -0.01075 -0.05063 25 1PY -0.03901 -0.11578 0.14260 -0.01525 0.36977 26 1PZ -0.34146 0.15110 0.14480 -0.01120 -0.00763 27 12 H 1S -0.14852 0.00136 -0.38429 0.00001 -0.43419 28 13 C 1S -0.35218 -0.34040 -0.00638 -0.07375 0.15172 29 1PX 0.24865 -0.13152 0.05826 -0.04256 -0.07883 30 1PY -0.03142 0.05544 -0.03319 -0.00479 -0.28421 31 1PZ -0.17402 0.15564 -0.08051 0.07040 0.10154 32 14 H 1S 0.04809 0.39985 -0.05170 0.11427 0.10989 33 15 H 1S -0.20152 0.31416 -0.32127 0.00304 0.02450 34 16 H 1S 0.20148 -0.31408 -0.32125 -0.00303 -0.02484 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04510 -0.10950 -0.35860 -0.06466 2 1PX 0.00381 -0.16369 0.05341 -0.01036 3 1PY 0.03318 -0.00370 0.27287 0.01611 4 1PZ 0.00751 0.45136 0.04515 -0.00114 5 2 H 1S 0.04565 0.42827 0.37193 0.05657 6 3 H 1S 0.04082 -0.26923 0.33280 0.05584 7 4 C 1S -0.04503 0.10567 -0.35982 0.06489 8 1PX 0.00374 0.16429 0.05117 0.01036 9 1PY -0.03323 -0.00682 -0.27300 0.01627 10 1PZ 0.00743 -0.45097 0.04985 0.00112 11 5 H 1S 0.04082 0.27289 0.33002 -0.05605 12 6 H 1S 0.04558 -0.42437 0.37655 -0.05680 13 7 C 1S 0.09223 -0.00063 0.10181 0.31160 14 1PX 0.12653 -0.00490 -0.04615 -0.02334 15 1PY -0.14303 -0.02430 0.01148 0.08961 16 1PZ -0.22868 -0.01012 0.05701 0.17357 17 8 H 1S -0.19878 -0.02468 -0.06154 -0.10417 18 9 C 1S -0.29835 0.01275 0.01753 0.06279 19 1PX -0.06781 -0.01007 0.03865 0.19790 20 1PY 0.24329 0.02364 -0.01515 -0.05226 21 1PZ 0.12815 0.01383 -0.02883 -0.26129 22 10 H 1S 0.39635 0.01064 -0.05150 -0.28377 23 11 C 1S 0.09253 0.00169 0.10160 -0.31174 24 1PX 0.12675 0.00437 -0.04623 0.02358 25 1PY 0.14336 -0.02446 -0.01106 0.08959 26 1PZ -0.22883 0.01073 0.05681 -0.17363 27 12 H 1S -0.19951 0.02408 -0.06175 0.10423 28 13 C 1S -0.29806 -0.01256 0.01760 -0.06278 29 1PX -0.06832 0.01053 0.03839 -0.19803 30 1PY -0.24362 0.02378 0.01476 -0.05183 31 1PZ 0.12827 -0.01414 -0.02846 0.26133 32 14 H 1S 0.39641 -0.01120 -0.05112 0.28378 33 15 H 1S 0.17200 0.01527 -0.12854 -0.38427 34 16 H 1S 0.17208 -0.01664 -0.12815 0.38444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01115 1.02286 3 1PY -0.05836 0.00966 1.02273 4 1PZ -0.00607 -0.03902 0.00818 1.11571 5 2 H 1S 0.55443 0.14393 -0.39657 -0.69519 0.85615 6 3 H 1S 0.55472 -0.38429 -0.39830 0.59509 -0.01058 7 4 C 1S 0.30558 0.07436 0.49426 0.03030 -0.00744 8 1PX 0.07362 0.66162 -0.05292 0.22471 -0.01685 9 1PY -0.49437 0.05065 -0.64642 0.01984 0.01203 10 1PZ 0.03026 0.22466 -0.02036 0.19350 0.00264 11 5 H 1S -0.00971 -0.01902 -0.01499 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01684 -0.01201 0.00265 -0.02617 13 7 C 1S 0.01377 0.13458 -0.01958 0.04808 0.00666 14 1PX -0.10903 -0.39963 0.08619 -0.17381 -0.01386 15 1PY 0.04838 0.14942 -0.01755 0.05814 0.00272 16 1PZ -0.06674 -0.22197 0.05014 -0.09427 -0.01078 17 8 H 1S -0.00498 -0.00257 -0.00105 -0.00025 0.00618 18 9 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 19 1PX 0.02101 -0.00773 -0.02387 0.00273 0.02823 20 1PY -0.00431 -0.00047 0.00601 -0.00784 -0.00431 21 1PZ 0.02367 -0.01325 -0.02094 0.00325 0.02078 22 10 H 1S 0.00421 0.02530 -0.00145 0.00861 0.00670 23 11 C 1S -0.00427 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0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00897 0.00883 1.12397 14 1PX -0.03437 -0.03340 -0.03122 0.98515 15 1PY 0.01420 0.01344 -0.03045 -0.00282 1.08813 16 1PZ -0.02079 -0.01842 0.03544 -0.02435 0.04796 17 8 H 1S -0.00197 -0.00233 0.55285 -0.07347 -0.80669 18 9 C 1S 0.00203 0.00161 0.29852 0.33426 0.25578 19 1PX -0.00865 -0.00247 -0.36435 0.19574 -0.34431 20 1PY 0.00213 -0.00098 -0.23846 -0.30683 -0.06589 21 1PZ -0.00719 -0.00103 0.25174 0.62775 0.12718 22 10 H 1S 0.00247 0.00308 -0.01270 -0.01420 -0.00700 23 11 C 1S -0.00044 0.00667 -0.03375 0.04134 -0.02948 24 1PX -0.02489 -0.01390 0.04144 -0.22933 0.07248 25 1PY -0.00037 -0.00270 0.02942 -0.07200 0.02695 26 1PZ -0.01252 -0.01080 0.01852 -0.12789 0.04469 27 12 H 1S 0.00681 0.00619 0.01342 -0.01321 0.00997 28 13 C 1S 0.00801 0.00072 -0.00276 -0.00242 -0.01311 29 1PX 0.03161 0.02823 -0.00708 0.00221 -0.01875 30 1PY 0.00791 0.00426 0.00749 0.02567 0.01552 31 1PZ 0.03350 0.02078 -0.01580 -0.02080 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0.37961 33 15 H 1S 0.00241 0.00060 -0.01652 -0.03881 0.01711 34 16 H 1S 0.70776 -0.00634 0.00167 0.02992 -0.00610 31 32 33 34 31 1PZ 1.05069 32 14 H 1S -0.56419 0.86250 33 15 H 1S -0.03439 0.00759 0.85080 34 16 H 1S 0.00068 0.07758 0.04881 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02273 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98515 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.00000 0.86535 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00952 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99315 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98521 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07117 27 12 H 1S 0.00000 0.86534 28 13 C 1S 0.00000 0.00000 1.10056 29 1PX 0.00000 0.00000 0.00000 1.00961 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.05069 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02286 3 1PY 1.02273 4 1PZ 1.11571 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98515 15 1PY 1.08813 16 1PZ 1.07114 17 8 H 1S 0.86535 18 9 C 1S 1.10056 19 1PX 1.00952 20 1PY 0.99315 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98521 25 1PY 1.08811 26 1PZ 1.07117 27 12 H 1S 0.86534 28 13 C 1S 1.10056 29 1PX 1.00961 30 1PY 0.99303 31 1PZ 1.05069 32 14 H 1S 0.86250 33 15 H 1S 0.85080 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280303 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153946 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865339 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153873 0.000000 0.000000 0.000000 14 H 0.000000 0.862501 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850794 Mulliken charges: 1 1 C -0.280303 2 H 0.143849 3 H 0.137448 4 C -0.280348 5 H 0.137446 6 H 0.143858 7 C -0.268386 8 H 0.134651 9 C -0.153946 10 H 0.137505 11 C -0.268466 12 H 0.134661 13 C -0.153873 14 H 0.137499 15 H 0.149198 16 H 0.149206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 4 C 0.000956 7 C 0.015463 9 C -0.016441 11 C 0.015401 13 C -0.016374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440470016687D+02 E-N=-2.461439957705D+02 KE=-2.102708337447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952670 -0.971436 3 O -0.926219 -0.941263 4 O -0.805966 -0.818326 5 O -0.751840 -0.777569 6 O -0.656495 -0.680202 7 O -0.619260 -0.613087 8 O -0.588254 -0.586489 9 O -0.530474 -0.499585 10 O -0.512343 -0.489805 11 O -0.501745 -0.505155 12 O -0.462291 -0.453822 13 O -0.461044 -0.480584 14 O -0.440220 -0.447714 15 O -0.429247 -0.457709 16 O -0.327549 -0.360863 17 O -0.325327 -0.354729 18 V 0.017320 -0.260071 19 V 0.030668 -0.254563 20 V 0.098264 -0.218327 21 V 0.184952 -0.168039 22 V 0.193657 -0.188131 23 V 0.209699 -0.151705 24 V 0.210098 -0.237064 25 V 0.216292 -0.211602 26 V 0.218229 -0.178889 27 V 0.224919 -0.243710 28 V 0.229016 -0.244548 29 V 0.234960 -0.245856 30 V 0.238253 -0.189006 31 V 0.239730 -0.207078 32 V 0.244455 -0.201747 33 V 0.244618 -0.228605 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708337447D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C6H10|PTH115|05-Feb-2018|0 ||# opt=(calcfc,ts) freq rpm6 scrf=check guess=tcheck geom=connectivit y integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C ,1.400613953,0.7964121014,-0.2439275071|H,1.2043748313,1.3328900123,-1 .164416205|H,1.8788461262,1.3919261211,0.5236073517|C,1.5034855048,-0. 5815037679,-0.2399767097|H,2.0642365719,-1.0950626067,0.5308995033|H,1 .389310759,-1.1464986675,-1.1572170787|C,-0.4901885435,1.3787322951,0. 5023723503|H,-0.4556197408,2.4544259068,0.3916305026|C,-1.3091001623,0 .6088368471,-0.2979032516|H,-1.9255084122,1.0795552874,-1.0633099837|C ,-0.2807194186,-1.4340466577,0.5101353378|H,-0.0868765929,-2.493263546 7,0.4050964375|C,-1.2042366359,-0.7983308059,-0.2940573774|H,-1.743730 7148,-1.3593426499,-1.0566883481|H,-0.1565372727,1.0353225234,1.476634 2044|H,-0.0019242523,-1.0396543923,1.4823227737||Version=EM64W-G09RevD .01|State=1-A|HF=0.1128602|RMSD=9.404e-009|RMSF=6.656e-006|Dipole=0.20 80857,0.0157897,0.0599012|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 15:17:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.400613953,0.7964121014,-0.2439275071 H,0,1.2043748313,1.3328900123,-1.164416205 H,0,1.8788461262,1.3919261211,0.5236073517 C,0,1.5034855048,-0.5815037679,-0.2399767097 H,0,2.0642365719,-1.0950626067,0.5308995033 H,0,1.389310759,-1.1464986675,-1.1572170787 C,0,-0.4901885435,1.3787322951,0.5023723503 H,0,-0.4556197408,2.4544259068,0.3916305026 C,0,-1.3091001623,0.6088368471,-0.2979032516 H,0,-1.9255084122,1.0795552874,-1.0633099837 C,0,-0.2807194186,-1.4340466577,0.5101353378 H,0,-0.0868765929,-2.4932635467,0.4050964375 C,0,-1.2042366359,-0.7983308059,-0.2940573774 H,0,-1.7437307148,-1.3593426499,-1.0566883481 H,0,-0.1565372727,1.0353225234,1.4766342044 H,0,-0.0019242523,-1.0396543923,1.4823227737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.2756 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1149 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3329 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3798 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2011 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6471 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.0878 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 117.0679 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.8999 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 89.6159 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.8884 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 98.6103 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9016 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.652 calculate D2E/DX2 analytically ! ! A11 A(1,4,11) 109.8887 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.6216 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.2054 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 89.6102 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 73.4676 calculate D2E/DX2 analytically ! ! A16 A(6,4,11) 90.066 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 117.0423 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 102.07 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 99.9242 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 120.9549 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 113.3634 calculate D2E/DX2 analytically ! ! A22 A(9,7,15) 121.7652 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 120.1393 calculate D2E/DX2 analytically ! ! A24 A(7,9,13) 120.7139 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 118.3424 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 102.0677 calculate D2E/DX2 analytically ! ! A27 A(4,11,13) 99.9165 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.958 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 113.3671 calculate D2E/DX2 analytically ! ! A30 A(13,11,16) 121.7686 calculate D2E/DX2 analytically ! ! A31 A(9,13,11) 120.7169 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 118.3409 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 120.1384 calculate D2E/DX2 analytically ! ! A34 A(3,15,7) 81.3423 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5143 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0111 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.4747 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -128.6482 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0199 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.5055 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,11) 102.0309 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 75.8574 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) -101.9972 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) 102.4773 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,11) 0.0137 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,16) -26.1597 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) -75.8277 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) 128.6469 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,11) 26.1833 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,16) 0.0098 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,8) -54.0676 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,9) 70.7799 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 60.1335 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,9) -175.019 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,8) -176.9308 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,9) -52.0832 calculate D2E/DX2 analytically ! ! D23 D(7,3,15,1) 49.914 calculate D2E/DX2 analytically ! ! D24 D(1,4,11,12) 176.9055 calculate D2E/DX2 analytically ! ! D25 D(1,4,11,13) 52.0584 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,12) -60.1592 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,13) 174.9937 calculate D2E/DX2 analytically ! ! D28 D(6,4,11,12) 54.0463 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,13) -70.8008 calculate D2E/DX2 analytically ! ! D30 D(1,7,9,10) -109.928 calculate D2E/DX2 analytically ! ! D31 D(1,7,9,13) 59.6312 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,10) 0.7111 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,13) 170.2703 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,10) 156.9556 calculate D2E/DX2 analytically ! ! D35 D(15,7,9,13) -33.4852 calculate D2E/DX2 analytically ! ! D36 D(8,7,15,3) -79.3606 calculate D2E/DX2 analytically ! ! D37 D(9,7,15,3) 122.745 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,11) 0.0073 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,14) -169.74 calculate D2E/DX2 analytically ! ! D40 D(10,9,13,11) 169.7502 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,14) 0.0029 calculate D2E/DX2 analytically ! ! D42 D(4,11,13,9) -59.6241 calculate D2E/DX2 analytically ! ! D43 D(4,11,13,14) 109.9395 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,9) -170.2562 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,14) -0.6926 calculate D2E/DX2 analytically ! ! D46 D(16,11,13,9) 33.469 calculate D2E/DX2 analytically ! ! D47 D(16,11,13,14) -156.9674 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 1.400614 0.796412 -0.243928 2 1 0 1.204375 1.332890 -1.164416 3 1 0 1.878846 1.391926 0.523607 4 6 0 1.503486 -0.581504 -0.239977 5 1 0 2.064237 -1.095063 0.530900 6 1 0 1.389311 -1.146499 -1.157217 7 6 0 -0.490189 1.378732 0.502372 8 1 0 -0.455620 2.454426 0.391631 9 6 0 -1.309100 0.608837 -0.297903 10 1 0 -1.925508 1.079555 -1.063310 11 6 0 -0.280719 -1.434047 0.510135 12 1 0 -0.086877 -2.493264 0.405096 13 6 0 -1.204237 -0.798331 -0.294057 14 1 0 -1.743731 -1.359343 -1.056688 15 1 0 -0.156537 1.035323 1.476634 16 1 0 -0.001924 -1.039654 1.482323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082799 1.818741 0.000000 4 C 1.381756 2.146849 2.149042 0.000000 5 H 2.149053 3.083571 2.493900 1.082790 0.000000 6 H 2.146888 2.486287 3.083572 1.083321 1.818766 7 C 2.114520 2.377358 2.369167 2.892809 3.556060 8 H 2.568764 2.536672 2.568279 3.667954 4.355220 9 C 2.716735 2.755477 3.383949 3.054653 3.869055 10 H 3.437244 3.141746 4.133884 3.898076 4.815447 11 C 2.893171 3.558871 3.556688 2.114920 2.369422 12 H 3.668218 4.332453 4.355779 2.569085 2.568673 13 C 3.054663 3.331822 3.869264 2.716928 3.384010 14 H 3.898046 3.993876 4.815587 3.437508 4.134113 15 H 2.332837 2.985930 2.275568 2.883844 3.219440 16 H 2.884128 3.753579 3.220096 2.332911 2.275367 6 7 8 9 10 6 H 0.000000 7 C 3.558588 0.000000 8 H 4.332361 1.081931 0.000000 9 C 3.331823 1.379781 2.147111 0.000000 10 H 3.994016 2.144997 2.483484 1.089671 0.000000 11 C 2.377341 2.820578 3.894208 2.425668 3.391055 12 H 2.536480 3.894159 4.961430 3.407501 4.278063 13 C 2.755495 2.425648 3.407495 1.411075 2.153703 14 H 3.141872 3.391031 4.278047 2.153692 2.445672 15 H 3.753287 1.085560 1.811225 2.158535 3.095566 16 H 2.985653 2.654675 3.688366 2.755982 3.830336 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 C 1.379763 2.147116 0.000000 14 H 2.144975 2.483497 1.089676 0.000000 15 H 2.654680 3.688355 2.755958 3.830317 0.000000 16 H 1.085551 1.811246 2.158545 3.095588 2.080737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457006 -0.689629 -0.254051 2 1 0 -1.293958 -1.241931 -1.171654 3 1 0 -1.985180 -1.245305 0.510613 4 6 0 -1.455866 0.692126 -0.253957 5 1 0 -1.982842 1.248593 0.510945 6 1 0 -1.291738 1.244355 -1.171394 7 6 0 0.378218 -1.410534 0.509784 8 1 0 0.263689 -2.480879 0.401066 9 6 0 1.259498 -0.706708 -0.285057 10 1 0 1.845151 -1.224630 -1.044102 11 6 0 0.381073 1.410043 0.509677 12 1 0 0.268427 2.480548 0.400687 13 6 0 1.260856 0.704366 -0.285148 14 1 0 1.847476 1.221040 -1.044305 15 1 0 0.063161 -1.040258 1.480389 16 1 0 0.065180 1.040478 1.480271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990246 3.8663222 2.4556878 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.753342893168 -1.303210676322 -0.480086054005 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.445225591715 -2.346909285313 -2.214105133931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.751445976022 -2.353285918834 0.964918070922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.751187639466 1.307929304995 -0.479909628508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.747028027013 2.359499408631 0.965546061381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.441031096177 2.351489689999 -2.213614564517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.714728579265 -2.665522747863 0.963351216144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.498300260089 -4.688182380786 0.757905745396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.380106198960 -1.335484112702 -0.538678943732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.486829484055 -2.314215695592 -1.973066542876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 0.720123183656 2.664595399922 0.963149461379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.507253278407 4.687556506322 0.757188688757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 2.382671786924 1.331059480203 -0.538852401357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.491222946342 2.307431948009 -1.973450827276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.119357904334 -1.965802759698 2.797529491964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.123171520673 1.966218597870 2.797307110654 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470016687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-da-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186671 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.01D-08 Max=3.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.07D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=1.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.27705 0.50623 0.11915 -0.12796 -0.40900 2 1PX 0.04598 -0.04474 0.03278 0.05731 0.03722 3 1PY 0.06281 0.14403 -0.08525 -0.08321 0.27841 4 1PZ 0.01256 -0.00509 0.01094 0.06220 0.00323 5 2 H 1S 0.11893 0.19667 0.08198 -0.05941 -0.27196 6 3 H 1S 0.11321 0.21072 0.07924 -0.01903 -0.28971 7 4 C 1S 0.27702 0.50614 -0.11955 -0.12801 0.40902 8 1PX 0.04587 -0.04498 -0.03286 0.05744 -0.03670 9 1PY -0.06291 -0.14401 -0.08507 0.08307 0.27848 10 1PZ 0.01255 -0.00511 -0.01091 0.06219 -0.00317 11 5 H 1S 0.11320 0.21066 -0.07940 -0.01905 0.28972 12 6 H 1S 0.11892 0.19660 -0.08216 -0.05941 0.27197 13 7 C 1S 0.34938 -0.08913 0.47060 0.36868 0.04135 14 1PX 0.04157 -0.11787 0.05607 -0.05854 0.16480 15 1PY 0.09841 -0.03970 -0.01118 -0.08489 0.02292 16 1PZ -0.05786 0.03544 -0.05757 0.12104 -0.05064 17 8 H 1S 0.12146 -0.01621 0.22681 0.21652 -0.00734 18 9 C 1S 0.42080 -0.30391 0.28792 -0.26962 0.18316 19 1PX -0.08912 -0.01595 -0.08330 -0.15007 0.01590 20 1PY 0.06860 -0.06950 -0.20455 -0.20380 -0.12114 21 1PZ 0.05899 -0.01159 0.06471 0.17740 0.00874 22 10 H 1S 0.13873 -0.12358 0.13523 -0.18305 0.11908 23 11 C 1S 0.34932 -0.08949 -0.47056 0.36871 -0.04133 24 1PX 0.04137 -0.11778 -0.05599 -0.05838 -0.16473 25 1PY -0.09850 0.03993 -0.01106 0.08501 0.02321 26 1PZ -0.05785 0.03550 0.05756 0.12100 0.05071 27 12 H 1S 0.12143 -0.01638 -0.22680 0.21653 0.00733 28 13 C 1S 0.42078 -0.30411 -0.28775 -0.26959 -0.18318 29 1PX -0.08923 -0.01575 0.08291 -0.14968 -0.01616 30 1PY -0.06843 0.06938 -0.20477 0.20413 -0.12112 31 1PZ 0.05900 -0.01164 -0.06469 0.17738 -0.00868 32 14 H 1S 0.13873 -0.12367 -0.13515 -0.18304 -0.11911 33 15 H 1S 0.16153 -0.00769 0.17524 0.23629 -0.03392 34 16 H 1S 0.16150 -0.00782 -0.17525 0.23629 0.03399 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.14377 -0.01030 -0.00304 -0.02073 -0.02211 2 1PX -0.03191 0.00569 -0.20027 0.10964 -0.11622 3 1PY -0.09362 0.09567 -0.04452 -0.19086 -0.56129 4 1PZ -0.04981 0.13626 0.42616 -0.22202 0.02980 5 2 H 1S 0.12477 -0.11908 -0.24208 0.19872 0.17009 6 3 H 1S 0.07760 0.02118 0.28216 -0.07454 0.25518 7 4 C 1S -0.14377 -0.01039 -0.00306 -0.02074 -0.02207 8 1PX 0.03175 0.00554 -0.20017 0.10999 -0.11525 9 1PY -0.09366 -0.09575 0.04478 0.19070 0.56150 10 1PZ 0.04963 0.13628 0.42619 -0.22204 0.02997 11 5 H 1S -0.07767 0.02115 0.28216 -0.07458 0.25522 12 6 H 1S -0.12467 -0.11917 -0.24210 0.19875 0.17006 13 7 C 1S -0.23978 -0.06012 -0.00926 -0.00420 -0.02880 14 1PX 0.14999 -0.01517 -0.08319 -0.24092 0.00973 15 1PY 0.11898 0.34626 -0.09863 -0.04796 0.04864 16 1PZ -0.25309 0.15529 0.15881 0.30685 -0.14796 17 8 H 1S -0.18738 -0.26315 0.05769 0.03528 -0.03362 18 9 C 1S 0.28061 -0.00134 0.02508 -0.01991 0.01972 19 1PX 0.07028 -0.12995 0.20771 0.18675 -0.14011 20 1PY -0.16675 0.29736 0.03780 0.28593 0.05541 21 1PZ -0.11741 0.23163 -0.13233 -0.16010 0.07071 22 10 H 1S 0.25963 -0.24391 0.13833 0.04718 -0.10214 23 11 C 1S 0.23981 -0.06006 -0.00919 -0.00422 -0.02874 24 1PX -0.14978 -0.01583 -0.08299 -0.24083 0.00975 25 1PY 0.11938 -0.34617 0.09881 0.04843 -0.04945 26 1PZ 0.25301 0.15542 0.15885 0.30685 -0.14773 27 12 H 1S 0.18744 -0.26310 0.05772 0.03525 -0.03416 28 13 C 1S -0.28061 -0.00139 0.02503 -0.01988 0.01983 29 1PX -0.07060 -0.13053 0.20759 0.18620 -0.14040 30 1PY -0.16653 -0.29710 -0.03825 -0.28630 -0.05513 31 1PZ 0.11739 0.23172 -0.13228 -0.16010 0.07100 32 14 H 1S -0.25959 -0.24396 0.13825 0.04723 -0.10230 33 15 H 1S -0.24397 0.14801 0.10461 0.23686 -0.10544 34 16 H 1S 0.24393 0.14808 0.10467 0.23687 -0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.02233 0.01002 0.00113 -0.00355 0.00034 2 1PX -0.00032 -0.30380 0.11798 0.16831 -0.15855 3 1PY -0.00396 -0.03383 -0.00206 -0.10880 -0.00084 4 1PZ 0.04555 -0.18851 -0.27054 0.04923 0.37580 5 2 H 1S -0.02438 0.09092 0.20013 0.03134 -0.27946 6 3 H 1S 0.03517 0.02584 -0.20533 0.00881 0.28240 7 4 C 1S -0.02237 0.01005 -0.00105 -0.00359 -0.00033 8 1PX 0.00022 -0.30271 -0.12033 0.16844 0.15851 9 1PY -0.00309 0.03439 -0.00161 0.10850 -0.00108 10 1PZ -0.04540 -0.19059 0.26905 0.04928 -0.37579 11 5 H 1S -0.03477 0.02414 0.20553 0.00887 -0.28240 12 6 H 1S 0.02459 0.09244 -0.19940 0.03131 0.27942 13 7 C 1S 0.05071 -0.00724 0.05267 -0.00573 0.01052 14 1PX 0.08785 0.31259 0.11507 -0.07400 0.10592 15 1PY 0.48464 0.04619 -0.01127 0.33004 -0.05691 16 1PZ 0.11745 0.22752 -0.29377 0.03746 -0.23672 17 8 H 1S -0.34736 -0.08520 0.05340 -0.26975 0.06249 18 9 C 1S 0.06369 0.02339 -0.06550 -0.04694 -0.02029 19 1PX -0.14292 0.28546 -0.25000 -0.04263 -0.14716 20 1PY 0.00430 -0.18515 0.02484 -0.38705 -0.00534 21 1PZ 0.20131 0.27544 0.20779 -0.19846 0.13754 22 10 H 1S -0.12701 0.05551 -0.27237 0.22258 -0.16185 23 11 C 1S -0.05075 -0.00681 -0.05272 -0.00573 -0.01052 24 1PX -0.08706 0.31330 -0.11254 -0.07446 -0.10600 25 1PY 0.48476 -0.04648 -0.01147 -0.32980 -0.05685 26 1PZ -0.11783 0.22497 0.29565 0.03735 0.23677 27 12 H 1S 0.34736 -0.08465 -0.05418 -0.26966 -0.06264 28 13 C 1S -0.06367 0.02281 0.06566 -0.04697 0.02028 29 1PX 0.14259 0.28384 0.25235 -0.04201 0.14714 30 1PY 0.00379 0.18442 0.02598 0.38710 -0.00542 31 1PZ -0.20134 0.27695 -0.20566 -0.19834 -0.13759 32 14 H 1S 0.12683 0.05336 0.27291 0.22240 0.16196 33 15 H 1S 0.18660 0.09212 -0.20005 0.15859 -0.18446 34 16 H 1S -0.18679 0.09035 0.20086 0.15843 0.18453 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02468 0.07545 0.04526 0.07024 0.05854 2 1PX 0.22343 0.47463 0.21321 0.48741 0.34847 3 1PY 0.02133 -0.10070 -0.04224 -0.07083 -0.05666 4 1PZ 0.11106 0.18452 0.09052 0.19715 0.14651 5 2 H 1S -0.07540 0.02435 0.04279 -0.03122 -0.00195 6 3 H 1S -0.05210 0.01068 0.04864 -0.04301 0.00080 7 4 C 1S 0.02642 0.07480 0.04547 -0.07002 -0.05845 8 1PX -0.21252 0.47990 0.21505 -0.48689 -0.34845 9 1PY 0.02405 0.09932 0.04209 -0.06979 -0.05599 10 1PZ -0.10685 0.18701 0.09120 -0.19685 -0.14642 11 5 H 1S 0.05228 0.00947 0.04846 0.04312 -0.00078 12 6 H 1S 0.07594 0.02265 0.04269 0.03134 0.00197 13 7 C 1S 0.05705 -0.04513 -0.08131 -0.01835 -0.04930 14 1PX -0.46737 0.04051 0.47968 -0.02941 0.34800 15 1PY 0.15998 -0.04010 -0.14507 -0.00665 -0.09852 16 1PZ -0.26483 -0.03950 0.28363 -0.02101 0.17995 17 8 H 1S -0.04122 0.00918 0.00712 -0.00186 -0.02127 18 9 C 1S 0.00055 0.00636 -0.00427 0.01677 -0.05369 19 1PX -0.20255 0.34417 -0.22934 0.34328 -0.30370 20 1PY 0.03523 -0.02255 0.04757 -0.00952 0.00319 21 1PZ -0.25065 0.29955 -0.20943 0.29217 -0.29856 22 10 H 1S 0.05364 -0.00727 -0.03353 -0.01103 0.00099 23 11 C 1S -0.05801 -0.04379 -0.08130 0.01808 0.04922 24 1PX 0.46862 0.02986 0.47999 0.03100 -0.34798 25 1PY 0.16007 0.03638 0.14427 -0.00622 -0.09786 26 1PZ 0.26388 -0.04555 0.28359 0.02199 -0.17983 27 12 H 1S 0.04142 0.00827 0.00708 0.00184 0.02128 28 13 C 1S -0.00041 0.00636 -0.00424 -0.01677 0.05367 29 1PX 0.21058 0.33944 -0.22845 -0.34404 0.30371 30 1PY 0.03532 0.02112 -0.04712 -0.00904 0.00262 31 1PZ 0.25753 0.29364 -0.20857 -0.29281 0.29848 32 14 H 1S -0.05383 -0.00603 -0.03357 0.01092 -0.00102 33 15 H 1S 0.00548 -0.09713 0.01215 -0.07275 0.01734 34 16 H 1S -0.00774 -0.09695 0.01190 0.07276 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20523 -0.02427 -0.01614 2 1PX 0.00025 0.01144 0.06816 0.17247 -0.00047 3 1PY 0.02361 -0.00184 0.62738 0.02322 0.01629 4 1PZ 0.00048 -0.00452 0.02738 -0.39927 0.04774 5 2 H 1S 0.00328 -0.00744 0.16786 -0.36523 0.06337 6 3 H 1S 0.00909 0.00539 0.16416 0.41301 -0.02798 7 4 C 1S -0.01089 0.00308 -0.20512 -0.02558 -0.01624 8 1PX -0.00021 0.01142 -0.06820 0.17188 -0.00052 9 1PY 0.02361 0.00188 0.62760 -0.01937 -0.01610 10 1PZ -0.00049 -0.00453 -0.02467 -0.39934 0.04769 11 5 H 1S -0.00906 0.00537 -0.16677 0.41181 -0.02800 12 6 H 1S -0.00329 -0.00747 -0.16544 -0.36623 0.06331 13 7 C 1S 0.03961 -0.14406 -0.02913 -0.01876 -0.14532 14 1PX 0.13030 -0.22027 -0.00103 -0.00924 -0.10974 15 1PY 0.22590 -0.08902 0.00213 -0.03998 -0.40395 16 1PZ -0.02713 0.31192 -0.00544 -0.01832 -0.07989 17 8 H 1S 0.24696 0.04565 0.02674 -0.02817 -0.29830 18 9 C 1S 0.14331 0.07220 -0.00634 0.02407 0.24205 19 1PX 0.05779 -0.29677 0.00660 -0.00117 -0.07244 20 1PY 0.56917 -0.06184 -0.03697 -0.01736 -0.15054 21 1PZ -0.04748 0.29520 0.00631 0.00461 0.06971 22 10 H 1S 0.11074 0.31078 -0.01444 -0.02082 -0.16611 23 11 C 1S -0.03953 -0.14404 0.02929 -0.01857 -0.14529 24 1PX -0.12975 -0.22011 0.00114 -0.00915 -0.10894 25 1PY 0.22603 0.08961 0.00172 0.04000 0.40407 26 1PZ 0.02694 0.31186 0.00556 -0.01829 -0.07995 27 12 H 1S -0.24692 0.04548 -0.02643 -0.02833 -0.29827 28 13 C 1S -0.14339 0.07209 0.00612 0.02412 0.24191 29 1PX -0.05652 -0.29658 -0.00661 -0.00118 -0.07207 30 1PY 0.56924 0.06271 -0.03711 0.01711 0.15085 31 1PZ 0.04726 0.29524 -0.00639 0.00456 0.06965 32 14 H 1S -0.11086 0.31074 0.01458 -0.02072 -0.16614 33 15 H 1S -0.07516 -0.20587 0.01937 0.03870 0.28605 34 16 H 1S 0.07523 -0.20579 -0.01970 0.03856 0.28602 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00714 -0.08894 0.09916 0.47083 -0.02684 2 1PX 0.01919 0.03849 -0.02258 -0.13203 -0.00499 3 1PY -0.00770 -0.02381 -0.06784 0.03114 -0.04033 4 1PZ 0.00276 -0.01451 -0.01959 0.06227 0.02912 5 2 H 1S 0.00439 0.03594 -0.10346 -0.25310 0.01886 6 3 H 1S 0.00310 0.07163 -0.07818 -0.40776 -0.02321 7 4 C 1S 0.00713 0.08895 0.09922 -0.47073 0.02698 8 1PX -0.01919 -0.03852 -0.02243 0.13200 0.00490 9 1PY -0.00768 -0.02374 0.06796 0.03099 -0.04022 10 1PZ -0.00277 0.01453 -0.01956 -0.06237 -0.02914 11 5 H 1S -0.00308 -0.07165 -0.07824 0.40771 0.02308 12 6 H 1S -0.00439 -0.03594 -0.10355 0.25294 -0.01900 13 7 C 1S -0.21331 -0.16693 0.39972 0.00828 -0.18658 14 1PX -0.23201 0.01921 -0.04594 0.01077 0.05105 15 1PY -0.03840 -0.11582 -0.14268 -0.01529 0.36975 16 1PZ 0.34144 -0.15118 0.14487 0.01119 0.00795 17 8 H 1S 0.14859 -0.00133 -0.38449 -0.00004 0.43425 18 9 C 1S 0.35218 0.34029 -0.00624 0.07370 -0.15119 19 1PX -0.24866 0.13161 0.05831 0.04253 0.07842 20 1PY -0.03092 0.05525 0.03323 -0.00484 -0.28479 21 1PZ 0.17392 -0.15560 -0.08052 -0.07038 -0.10172 22 10 H 1S -0.04820 -0.39971 -0.05173 -0.11420 -0.11060 23 11 C 1S 0.21334 0.16691 0.39964 -0.00826 0.18659 24 1PX 0.23193 -0.01941 -0.04572 -0.01075 -0.05063 25 1PY -0.03901 -0.11578 0.14260 -0.01525 0.36977 26 1PZ -0.34146 0.15110 0.14480 -0.01120 -0.00763 27 12 H 1S -0.14852 0.00136 -0.38429 0.00001 -0.43419 28 13 C 1S -0.35218 -0.34040 -0.00638 -0.07375 0.15172 29 1PX 0.24865 -0.13152 0.05826 -0.04256 -0.07883 30 1PY -0.03142 0.05544 -0.03319 -0.00479 -0.28421 31 1PZ -0.17402 0.15564 -0.08051 0.07040 0.10154 32 14 H 1S 0.04809 0.39985 -0.05170 0.11427 0.10989 33 15 H 1S -0.20152 0.31416 -0.32127 0.00304 0.02450 34 16 H 1S 0.20148 -0.31408 -0.32125 -0.00303 -0.02484 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04510 -0.10950 -0.35860 -0.06466 2 1PX 0.00381 -0.16369 0.05341 -0.01036 3 1PY 0.03318 -0.00370 0.27287 0.01611 4 1PZ 0.00751 0.45136 0.04515 -0.00114 5 2 H 1S 0.04565 0.42827 0.37193 0.05657 6 3 H 1S 0.04082 -0.26923 0.33280 0.05584 7 4 C 1S -0.04503 0.10567 -0.35982 0.06489 8 1PX 0.00374 0.16429 0.05117 0.01036 9 1PY -0.03323 -0.00682 -0.27300 0.01627 10 1PZ 0.00743 -0.45097 0.04985 0.00112 11 5 H 1S 0.04082 0.27289 0.33002 -0.05605 12 6 H 1S 0.04558 -0.42437 0.37655 -0.05680 13 7 C 1S 0.09223 -0.00063 0.10181 0.31160 14 1PX 0.12653 -0.00490 -0.04615 -0.02334 15 1PY -0.14303 -0.02430 0.01148 0.08961 16 1PZ -0.22868 -0.01012 0.05701 0.17357 17 8 H 1S -0.19878 -0.02468 -0.06154 -0.10417 18 9 C 1S -0.29835 0.01275 0.01753 0.06279 19 1PX -0.06781 -0.01007 0.03865 0.19790 20 1PY 0.24329 0.02364 -0.01515 -0.05226 21 1PZ 0.12815 0.01383 -0.02883 -0.26129 22 10 H 1S 0.39635 0.01064 -0.05150 -0.28377 23 11 C 1S 0.09253 0.00169 0.10160 -0.31174 24 1PX 0.12675 0.00437 -0.04623 0.02358 25 1PY 0.14336 -0.02446 -0.01106 0.08959 26 1PZ -0.22883 0.01073 0.05681 -0.17363 27 12 H 1S -0.19951 0.02408 -0.06175 0.10423 28 13 C 1S -0.29806 -0.01256 0.01760 -0.06278 29 1PX -0.06832 0.01053 0.03839 -0.19803 30 1PY -0.24362 0.02378 0.01476 -0.05183 31 1PZ 0.12827 -0.01414 -0.02846 0.26133 32 14 H 1S 0.39641 -0.01120 -0.05112 0.28378 33 15 H 1S 0.17200 0.01527 -0.12854 -0.38427 34 16 H 1S 0.17208 -0.01664 -0.12815 0.38444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01115 1.02286 3 1PY -0.05836 0.00966 1.02273 4 1PZ -0.00607 -0.03902 0.00818 1.11571 5 2 H 1S 0.55443 0.14393 -0.39657 -0.69519 0.85615 6 3 H 1S 0.55472 -0.38429 -0.39830 0.59509 -0.01058 7 4 C 1S 0.30558 0.07436 0.49426 0.03030 -0.00744 8 1PX 0.07362 0.66162 -0.05292 0.22471 -0.01685 9 1PY -0.49437 0.05065 -0.64642 0.01984 0.01203 10 1PZ 0.03026 0.22466 -0.02036 0.19350 0.00264 11 5 H 1S -0.00971 -0.01902 -0.01499 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01684 -0.01201 0.00265 -0.02617 13 7 C 1S 0.01377 0.13458 -0.01958 0.04808 0.00666 14 1PX -0.10903 -0.39963 0.08619 -0.17381 -0.01386 15 1PY 0.04838 0.14942 -0.01755 0.05814 0.00272 16 1PZ -0.06674 -0.22197 0.05014 -0.09427 -0.01078 17 8 H 1S -0.00498 -0.00257 -0.00105 -0.00025 0.00618 18 9 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 19 1PX 0.02101 -0.00773 -0.02387 0.00273 0.02823 20 1PY -0.00431 -0.00047 0.00601 -0.00784 -0.00431 21 1PZ 0.02367 -0.01325 -0.02094 0.00325 0.02078 22 10 H 1S 0.00421 0.02530 -0.00145 0.00861 0.00670 23 11 C 1S -0.00427 -0.03244 0.00095 -0.01397 0.00882 24 1PX -0.00868 0.00871 0.02250 0.00303 -0.03342 25 1PY 0.00409 0.00739 0.01015 0.00281 -0.01338 26 1PZ -0.01254 -0.01814 0.01457 -0.00979 -0.01842 27 12 H 1S 0.00903 -0.00541 0.01366 -0.00214 -0.00233 28 13 C 1S -0.00625 -0.01330 0.00013 -0.00548 0.00161 29 1PX 0.03936 0.21612 -0.02953 0.08627 -0.00248 30 1PY 0.00575 0.02299 -0.00578 0.01101 0.00099 31 1PZ 0.02949 0.17244 -0.02479 0.06737 -0.00104 32 14 H 1S 0.00346 0.00329 -0.00007 0.00161 0.00308 33 15 H 1S 0.00531 0.02222 0.00133 0.01234 0.00106 34 16 H 1S -0.00851 -0.05381 0.00739 -0.01924 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11901 8 1PX -0.01903 -0.01107 1.02284 9 1PY 0.01501 0.05838 -0.00964 1.02277 10 1PZ -0.01897 -0.00607 -0.03901 -0.00812 1.11573 11 5 H 1S -0.02606 0.55473 -0.38345 0.39887 0.59525 12 6 H 1S 0.07691 0.55446 0.14467 0.39647 -0.69507 13 7 C 1S -0.00043 -0.00427 -0.03245 -0.00088 -0.01398 14 1PX -0.02490 -0.00869 0.00861 -0.02250 0.00303 15 1PY 0.00042 -0.00407 -0.00736 0.01021 -0.00281 16 1PZ -0.01253 -0.01254 -0.01818 -0.01454 -0.00979 17 8 H 1S 0.00680 0.00904 -0.00546 -0.01367 -0.00215 18 9 C 1S 0.00802 -0.00625 -0.01330 -0.00011 -0.00548 19 1PX 0.03162 0.03933 0.21626 0.02913 0.08629 20 1PY -0.00798 -0.00582 -0.02342 -0.00579 -0.01117 21 1PZ 0.03354 0.02948 0.17262 0.02448 0.06742 22 10 H 1S 0.00015 0.00346 0.00330 0.00006 0.00160 23 11 C 1S 0.00897 0.01371 0.13451 0.01930 0.04802 24 1PX -0.03444 -0.10901 -0.40006 -0.08546 -0.17386 25 1PY -0.01415 -0.04814 -0.14874 -0.01713 -0.05780 26 1PZ -0.02080 -0.06666 -0.22200 -0.04970 -0.09425 27 12 H 1S -0.00197 -0.00498 -0.00257 0.00106 -0.00025 28 13 C 1S 0.00204 -0.00181 -0.00221 -0.00068 0.00571 29 1PX -0.00866 0.02101 -0.00767 0.02390 0.00273 30 1PY -0.00211 0.00427 0.00050 0.00596 0.00784 31 1PZ -0.00719 0.02366 -0.01319 0.02096 0.00324 32 14 H 1S 0.00247 0.00421 0.02531 0.00140 0.00861 33 15 H 1S 0.00607 -0.00851 -0.05385 -0.00729 -0.01924 34 16 H 1S 0.00585 0.00531 0.02224 -0.00136 0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00897 0.00883 1.12397 14 1PX -0.03437 -0.03340 -0.03122 0.98515 15 1PY 0.01420 0.01344 -0.03045 -0.00282 1.08813 16 1PZ -0.02079 -0.01842 0.03544 -0.02435 0.04796 17 8 H 1S -0.00197 -0.00233 0.55285 -0.07347 -0.80669 18 9 C 1S 0.00203 0.00161 0.29852 0.33426 0.25578 19 1PX -0.00865 -0.00247 -0.36435 0.19574 -0.34431 20 1PY 0.00213 -0.00098 -0.23846 -0.30683 -0.06589 21 1PZ -0.00719 -0.00103 0.25174 0.62775 0.12718 22 10 H 1S 0.00247 0.00308 -0.01270 -0.01420 -0.00700 23 11 C 1S -0.00044 0.00667 -0.03375 0.04134 -0.02948 24 1PX -0.02489 -0.01390 0.04144 -0.22933 0.07248 25 1PY -0.00037 -0.00270 0.02942 -0.07200 0.02695 26 1PZ -0.01252 -0.01080 0.01852 -0.12789 0.04469 27 12 H 1S 0.00681 0.00619 0.01342 -0.01321 0.00997 28 13 C 1S 0.00801 0.00072 -0.00276 -0.00242 -0.01311 29 1PX 0.03161 0.02823 -0.00708 0.00221 -0.01875 30 1PY 0.00791 0.00426 0.00749 0.02567 0.01552 31 1PZ 0.03350 0.02078 -0.01580 -0.02080 -0.00112 32 14 H 1S 0.00015 0.00670 0.03982 0.05915 0.02662 33 15 H 1S 0.00585 0.00253 0.55216 -0.24641 0.30675 34 16 H 1S 0.00610 0.00105 0.00452 -0.00084 0.01640 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S -0.10555 0.86535 18 9 C 1S -0.27037 -0.01343 1.10056 19 1PX 0.51672 0.01605 0.05276 1.00952 20 1PY 0.18028 0.00250 -0.02905 -0.02695 0.99315 21 1PZ 0.07677 -0.00265 -0.03460 -0.00519 0.02304 22 10 H 1S 0.02011 -0.01992 0.56720 0.42513 -0.38052 23 11 C 1S 0.01850 0.01343 -0.00276 -0.00709 -0.00748 24 1PX -0.12800 -0.01324 -0.00240 0.00220 -0.02564 25 1PY -0.04447 -0.00995 0.01311 0.01877 0.01554 26 1PZ -0.11505 -0.00218 -0.00891 -0.01478 0.00071 27 12 H 1S -0.00218 0.00219 0.04892 0.00316 0.06704 28 13 C 1S -0.00890 0.04892 0.28491 0.01704 0.48756 29 1PX -0.01476 0.00301 0.01611 0.36987 0.01261 30 1PY -0.00068 -0.06705 -0.48759 -0.01455 -0.64803 31 1PZ -0.01487 0.00971 0.03092 0.24246 0.01635 32 14 H 1S -0.02001 -0.01274 -0.01954 -0.00768 -0.01994 33 15 H 1S 0.70775 -0.00634 0.00167 0.02995 0.00604 34 16 H 1S 0.00242 0.00060 -0.01653 -0.03884 -0.01704 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S -0.56411 0.86250 23 11 C 1S -0.01580 0.03982 1.12397 24 1PX -0.02080 0.05908 -0.03115 0.98521 25 1PY 0.00116 -0.02674 0.03053 0.00302 1.08811 26 1PZ -0.01489 -0.02002 0.03545 -0.02441 -0.04791 27 12 H 1S 0.00971 -0.01274 0.55287 -0.07202 0.80678 28 13 C 1S 0.03085 -0.01954 0.29854 0.33371 -0.25648 29 1PX 0.24246 -0.00764 -0.36381 0.19717 0.34391 30 1PY -0.01669 0.01995 0.23923 0.30638 -0.06720 31 1PZ 0.31147 -0.01000 0.25180 0.62747 -0.12838 32 14 H 1S -0.01000 -0.01510 -0.01270 -0.01418 0.00703 33 15 H 1S 0.00069 0.07758 0.00453 -0.00089 -0.01640 34 16 H 1S -0.03439 0.00759 0.55217 -0.24706 -0.30618 26 27 28 29 30 26 1PZ 1.07117 27 12 H 1S -0.10573 0.86534 28 13 C 1S -0.27037 -0.01343 1.10056 29 1PX 0.51637 0.01603 0.05280 1.00961 30 1PY -0.18129 -0.00253 0.02893 0.02691 0.99303 31 1PZ 0.07677 -0.00267 -0.03462 -0.00527 -0.02304 32 14 H 1S 0.02011 -0.01992 0.56719 0.42584 0.37961 33 15 H 1S 0.00241 0.00060 -0.01652 -0.03881 0.01711 34 16 H 1S 0.70776 -0.00634 0.00167 0.02992 -0.00610 31 32 33 34 31 1PZ 1.05069 32 14 H 1S -0.56419 0.86250 33 15 H 1S -0.03439 0.00759 0.85080 34 16 H 1S 0.00068 0.07758 0.04881 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02273 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98515 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.00000 0.86535 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00952 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99315 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98521 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07117 27 12 H 1S 0.00000 0.86534 28 13 C 1S 0.00000 0.00000 1.10056 29 1PX 0.00000 0.00000 0.00000 1.00961 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.05069 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02286 3 1PY 1.02273 4 1PZ 1.11571 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98515 15 1PY 1.08813 16 1PZ 1.07114 17 8 H 1S 0.86535 18 9 C 1S 1.10056 19 1PX 1.00952 20 1PY 0.99315 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98521 25 1PY 1.08811 26 1PZ 1.07117 27 12 H 1S 0.86534 28 13 C 1S 1.10056 29 1PX 1.00961 30 1PY 0.99303 31 1PZ 1.05069 32 14 H 1S 0.86250 33 15 H 1S 0.85080 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280303 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865349 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153946 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865339 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153873 0.000000 0.000000 0.000000 14 H 0.000000 0.862501 0.000000 0.000000 15 H 0.000000 0.000000 0.850802 0.000000 16 H 0.000000 0.000000 0.000000 0.850794 Mulliken charges: 1 1 C -0.280303 2 H 0.143849 3 H 0.137448 4 C -0.280348 5 H 0.137446 6 H 0.143858 7 C -0.268386 8 H 0.134651 9 C -0.153946 10 H 0.137505 11 C -0.268466 12 H 0.134661 13 C -0.153873 14 H 0.137499 15 H 0.149198 16 H 0.149206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000995 4 C 0.000956 7 C 0.015463 9 C -0.016441 11 C 0.015401 13 C -0.016374 APT charges: 1 1 C -0.303735 2 H 0.135691 3 H 0.150699 4 C -0.303771 5 H 0.150686 6 H 0.135704 7 C -0.219621 8 H 0.154924 9 C -0.194496 10 H 0.154286 11 C -0.219800 12 H 0.154916 13 C -0.194259 14 H 0.154250 15 H 0.122213 16 H 0.122238 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017345 4 C -0.017381 7 C 0.057516 9 C -0.040211 11 C 0.057354 13 C -0.040009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440470016687D+02 E-N=-2.461439957698D+02 KE=-2.102708337479D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952670 -0.971436 3 O -0.926219 -0.941263 4 O -0.805966 -0.818326 5 O -0.751840 -0.777569 6 O -0.656495 -0.680202 7 O -0.619260 -0.613087 8 O -0.588254 -0.586489 9 O -0.530474 -0.499585 10 O -0.512343 -0.489805 11 O -0.501745 -0.505155 12 O -0.462291 -0.453822 13 O -0.461044 -0.480584 14 O -0.440220 -0.447714 15 O -0.429247 -0.457709 16 O -0.327549 -0.360863 17 O -0.325327 -0.354729 18 V 0.017320 -0.260071 19 V 0.030668 -0.254563 20 V 0.098264 -0.218327 21 V 0.184952 -0.168039 22 V 0.193657 -0.188131 23 V 0.209699 -0.151705 24 V 0.210098 -0.237064 25 V 0.216292 -0.211602 26 V 0.218229 -0.178889 27 V 0.224919 -0.243710 28 V 0.229016 -0.244548 29 V 0.234960 -0.245856 30 V 0.238253 -0.189006 31 V 0.239730 -0.207078 32 V 0.244455 -0.201747 33 V 0.244618 -0.228605 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708337479D+01 Exact polarizability: 62.762 0.004 67.158 -6.713 0.008 33.560 Approx polarizability: 52.478 0.004 60.152 -7.641 0.009 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8559 -2.1760 -0.9440 -0.1974 -0.0063 3.1117 Low frequencies --- 3.3363 145.0290 200.4765 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129251 4.9040094 3.6310594 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.8559 145.0290 200.4765 Red. masses -- 6.8309 2.0454 4.7271 Frc consts -- 3.6235 0.0253 0.1119 IR Inten -- 15.7359 0.5780 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 7 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 8 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 12 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 13 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 14 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3218 355.0604 406.8610 Red. masses -- 2.6563 2.7486 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6345 1.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 3 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 0.17 0.03 0.01 6 1 -0.20 0.00 0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 8 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 9 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 0.03 0.12 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 11 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 12 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 13 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 14 1 0.33 -0.04 0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 15 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.4246 592.4118 662.0047 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5573 3.2349 6.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 0.08 3 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 0.08 7 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 9 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 10 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 11 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 12 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 13 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 14 1 -0.25 -0.07 -0.22 -0.22 -0.04 0.08 0.03 0.00 0.01 15 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 16 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9448 796.7750 863.1602 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7647 0.0022 9.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 3 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 4 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 6 1 -0.01 0.02 0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 7 6 -0.01 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 10 1 0.28 -0.03 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 0.00 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 12 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 14 1 0.28 0.02 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 15 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9560 924.1993 927.0036 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9110 26.7745 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.23 0.01 0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 7 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 10 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 11 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 12 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 13 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 14 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6918 973.5321 1035.6102 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4565 2.0775 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 3 1 0.21 -0.02 0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 4 6 0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 0.02 0.10 0.00 0.02 -0.01 0.28 0.05 0.16 6 1 0.20 0.02 0.07 0.04 -0.01 0.00 0.29 0.10 0.10 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 8 1 0.04 0.11 -0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 9 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 0.01 0.02 0.02 10 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 11 6 0.01 -0.10 0.03 0.02 0.02 0.02 0.03 -0.03 0.02 12 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 -0.20 -0.08 -0.27 13 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 14 1 0.10 0.11 0.17 0.48 0.03 0.42 -0.03 0.07 0.00 15 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 16 1 -0.31 0.23 0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8422 1092.2770 1092.6728 Red. masses -- 1.4827 1.2151 1.3294 Frc consts -- 0.9592 0.8541 0.9352 IR Inten -- 10.1463 109.6298 3.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.03 -0.01 0.02 -0.09 0.01 -0.02 2 1 -0.20 0.04 -0.05 -0.32 0.08 -0.10 0.39 -0.02 0.08 3 1 -0.13 0.02 -0.08 -0.27 0.06 -0.14 0.30 -0.10 0.15 4 6 -0.03 0.00 -0.01 0.06 0.01 0.02 0.08 0.01 0.02 5 1 0.13 0.02 0.08 -0.34 -0.08 -0.17 -0.22 -0.08 -0.11 6 1 0.20 0.04 0.05 -0.40 -0.08 -0.12 -0.29 0.00 -0.05 7 6 0.01 0.10 0.04 0.05 -0.01 0.04 -0.07 0.04 -0.04 8 1 0.39 0.05 -0.28 -0.21 0.03 -0.14 0.35 -0.04 0.11 9 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.01 0.01 10 1 0.04 -0.20 0.06 0.00 -0.07 0.01 0.00 -0.07 0.04 11 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.05 0.03 0.03 12 1 -0.39 0.05 0.28 -0.29 -0.04 -0.16 -0.28 -0.02 -0.07 13 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 -0.01 -0.02 0.00 14 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 -0.04 15 1 -0.15 -0.31 0.10 -0.29 0.03 -0.09 0.37 -0.14 0.16 16 1 0.15 -0.31 -0.10 -0.37 -0.07 -0.13 -0.28 -0.13 -0.13 22 23 24 A A A Frequencies -- 1132.4148 1176.4640 1247.8594 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2350 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 7 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 10 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 11 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 12 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 13 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 14 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 15 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 16 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0869 1306.1314 1324.1592 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1900 0.3247 23.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.29 6 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 9 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.19 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.16 -0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 13 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2345 1388.7266 1444.0064 Red. masses -- 1.1035 2.1699 3.9008 Frc consts -- 1.1471 2.4656 4.7923 IR Inten -- 9.6748 15.5328 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 3 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 0.02 0.01 -0.08 0.03 0.02 -0.30 0.06 0.12 7 6 0.03 0.02 -0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 8 1 -0.26 0.01 0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 9 6 0.02 0.03 -0.03 -0.07 0.12 0.07 -0.05 -0.21 0.04 10 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 11 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 13 6 -0.02 0.03 0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 14 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 15 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 16 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9458 1609.7166 2704.6784 Red. masses -- 8.9522 7.0482 1.0872 Frc consts -- 13.6032 10.7603 4.6858 IR Inten -- 1.6009 0.1672 0.7432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.01 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 7 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 8 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 -0.01 -0.09 0.00 9 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 10 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 12 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 13 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 14 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 15 1 -0.11 0.14 0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 16 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7134 2711.7442 2735.8047 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4341 10.0177 86.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 3 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.03 -0.04 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 6 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 7 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 8 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 9 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 11 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 12 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 13 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 15 1 -0.18 0.16 0.53 -0.16 0.16 0.48 -0.01 0.01 0.03 16 1 -0.18 -0.16 0.52 0.17 0.16 -0.49 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0734 2758.4410 2762.5936 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7205 4.7288 IR Inten -- 65.9049 90.8585 28.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 3 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 6 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 10 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 12 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 13 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 15 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 16 1 0.04 0.03 -0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7504 2771.6734 2774.1437 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9764 24.8094 140.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 0.13 0.13 -0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 8 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.33 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 11 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 12 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 13 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 15 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25941 466.78499 734.92289 X 0.99964 0.00038 -0.02685 Y -0.00038 1.00000 0.00003 Z 0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39902 3.86632 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.5 (Joules/Mol) 81.09334 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.44 391.81 510.85 585.38 (Kelvin) 672.52 852.35 952.48 1025.77 1146.38 1241.89 1291.96 1329.71 1333.75 1373.59 1400.69 1490.01 1507.61 1571.54 1572.11 1629.29 1692.67 1795.39 1867.66 1879.23 1905.17 1911.03 1998.07 2077.60 2310.59 2316.02 3891.42 3897.23 3901.59 3936.21 3959.61 3968.78 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129151D-45 -45.888903 -105.663104 Total V=0 0.357155D+14 13.552857 31.206606 Vib (Bot) 0.329037D-58 -58.482755 -134.661521 Vib (Bot) 1 0.140010D+01 0.146160 0.336545 Vib (Bot) 2 0.994426D+00 -0.002428 -0.005590 Vib (Bot) 3 0.708838D+00 -0.149453 -0.344128 Vib (Bot) 4 0.517914D+00 -0.285742 -0.657946 Vib (Bot) 5 0.435866D+00 -0.360647 -0.830421 Vib (Bot) 6 0.361641D+00 -0.441723 -1.017104 Vib (Bot) 7 0.254019D+00 -0.595134 -1.370346 Vib (V=0) 0.909923D+01 0.959005 2.208190 Vib (V=0) 1 0.198670D+01 0.298133 0.686476 Vib (V=0) 2 0.161305D+01 0.207648 0.478127 Vib (V=0) 3 0.136744D+01 0.135908 0.312940 Vib (V=0) 4 0.121989D+01 0.086319 0.198757 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111708D+01 0.048083 0.110715 Vib (V=0) 7 0.106083D+01 0.025644 0.059048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128055 11.807783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001368 0.000016138 -0.000000453 2 1 -0.000006906 0.000001398 0.000001219 3 1 -0.000002653 0.000001303 0.000005035 4 6 -0.000010317 -0.000020104 0.000008092 5 1 -0.000000342 -0.000001615 0.000000775 6 1 0.000000457 -0.000000121 -0.000002223 7 6 0.000003556 0.000003607 0.000003210 8 1 0.000007219 -0.000002089 -0.000003307 9 6 -0.000003338 0.000012725 -0.000003373 10 1 -0.000000765 -0.000000165 -0.000000126 11 6 0.000016407 0.000010749 -0.000005533 12 1 0.000001944 0.000000744 0.000000978 13 6 -0.000007201 -0.000019951 -0.000001504 14 1 -0.000000997 -0.000000207 0.000000006 15 1 0.000003276 -0.000003514 -0.000001956 16 1 -0.000001707 0.000001103 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020104 RMS 0.000006656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015168 RMS 0.000003106 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 --- -0.09076 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01519 0.01646 0.01867 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02886 0.03173 Eigenvalues --- 0.03907 0.04339 0.04543 0.04730 0.05584 Eigenvalues --- 0.06034 0.06110 0.06928 0.08345 0.09932 Eigenvalues --- 0.10828 0.10936 0.12412 0.21566 0.22362 Eigenvalues --- 0.24865 0.26005 0.26487 0.26989 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39977 0.54355 Eigenvalues --- 0.55795 0.63923 Eigenvectors required to have negative eigenvalues: R9 R4 D46 D47 A34 1 0.57053 0.51320 -0.21232 -0.19371 0.17083 D35 R15 R3 D34 R5 1 0.16623 0.15523 -0.15264 0.14906 0.13932 Angle between quadratic step and forces= 72.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013313 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00001 0.00000 0.00000 0.00000 2.61114 R4 3.99586 -0.00001 0.00000 0.00040 0.00040 3.99626 R5 4.40842 0.00000 0.00000 -0.00004 -0.00004 4.40839 R6 4.30020 0.00000 0.00000 -0.00033 -0.00033 4.29987 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R9 3.99662 -0.00001 0.00000 -0.00036 -0.00036 3.99626 R10 4.40856 0.00000 0.00000 -0.00018 -0.00018 4.40839 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R13 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66654 0.00002 0.00000 0.00006 0.00006 2.66661 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R18 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A2 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A3 1.57233 0.00000 0.00000 -0.00024 -0.00024 1.57209 A4 2.04322 0.00000 0.00000 -0.00026 -0.00026 2.04296 A5 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A6 1.56409 0.00000 0.00000 -0.00009 -0.00009 1.56401 A7 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91790 A8 1.72107 0.00000 0.00000 0.00005 0.00005 1.72113 A9 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A10 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A11 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A12 1.72127 0.00000 0.00000 -0.00014 -0.00014 1.72113 A13 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A14 1.56399 0.00000 0.00000 0.00001 0.00001 1.56401 A15 1.28225 0.00000 0.00000 0.00010 0.00010 1.28235 A16 1.57195 0.00000 0.00000 0.00014 0.00014 1.57209 A17 2.04277 0.00000 0.00000 0.00019 0.00019 2.04296 A18 1.78146 0.00000 0.00000 -0.00011 -0.00011 1.78134 A19 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A20 2.11106 0.00000 0.00000 0.00006 0.00006 2.11113 A21 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A22 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A23 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A24 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A25 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A26 1.78142 0.00000 0.00000 -0.00007 -0.00007 1.78134 A27 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A28 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A29 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A30 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A31 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A32 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A33 2.09681 0.00000 0.00000 0.00005 0.00004 2.09686 A34 1.41969 0.00000 0.00000 0.00025 0.00025 1.41994 D1 2.71424 0.00000 0.00000 0.00005 0.00005 2.71429 D2 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D3 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D4 -2.24533 0.00000 0.00000 0.00009 0.00009 -2.24525 D5 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D6 -2.71408 0.00000 0.00000 -0.00021 -0.00021 -2.71429 D7 1.78077 0.00000 0.00000 -0.00035 -0.00035 1.78043 D8 1.32396 0.00000 0.00000 -0.00031 -0.00031 1.32365 D9 -1.78019 0.00000 0.00000 -0.00024 -0.00024 -1.78043 D10 1.78857 0.00000 0.00000 -0.00010 -0.00010 1.78847 D11 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D12 -0.45657 0.00000 0.00000 -0.00021 -0.00021 -0.45678 D13 -1.32344 0.00000 0.00000 -0.00021 -0.00021 -1.32365 D14 2.24531 0.00000 0.00000 -0.00006 -0.00006 2.24525 D15 0.45698 0.00000 0.00000 -0.00021 -0.00021 0.45678 D16 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D17 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D18 1.23534 0.00000 0.00000 0.00015 0.00015 1.23549 D19 1.04953 0.00000 0.00000 0.00018 0.00018 1.04971 D20 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D21 -3.08802 0.00000 0.00000 0.00017 0.00017 -3.08785 D22 -0.90902 0.00000 0.00000 0.00020 0.00020 -0.90882 D23 0.87116 0.00000 0.00000 -0.00003 -0.00003 0.87113 D24 3.08758 0.00000 0.00000 0.00027 0.00027 3.08785 D25 0.90859 0.00000 0.00000 0.00023 0.00023 0.90882 D26 -1.04998 0.00000 0.00000 0.00027 0.00027 -1.04971 D27 3.05422 0.00000 0.00000 0.00023 0.00023 3.05445 D28 0.94329 0.00000 0.00000 0.00025 0.00025 0.94354 D29 -1.23571 0.00000 0.00000 0.00022 0.00022 -1.23549 D30 -1.91861 0.00000 0.00000 -0.00011 -0.00011 -1.91871 D31 1.04076 0.00000 0.00000 -0.00007 -0.00007 1.04069 D32 0.01241 0.00000 0.00000 -0.00022 -0.00022 0.01219 D33 2.97178 0.00000 0.00000 -0.00018 -0.00018 2.97159 D34 2.73939 0.00000 0.00000 0.00014 0.00014 2.73953 D35 -0.58443 0.00000 0.00000 0.00018 0.00018 -0.58425 D36 -1.38510 0.00001 0.00000 0.00017 0.00017 -1.38493 D37 2.14230 0.00000 0.00000 -0.00017 -0.00017 2.14214 D38 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D39 -2.96252 0.00000 0.00000 -0.00009 -0.00009 -2.96261 D40 2.96270 0.00000 0.00000 -0.00009 -0.00009 2.96261 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 -1.04064 0.00000 0.00000 -0.00005 -0.00005 -1.04069 D43 1.91881 0.00000 0.00000 -0.00009 -0.00009 1.91871 D44 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D45 -0.01209 0.00000 0.00000 -0.00010 -0.00010 -0.01219 D46 0.58414 0.00000 0.00000 0.00011 0.00011 0.58425 D47 -2.73960 0.00000 0.00000 0.00007 0.00007 -2.73953 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-6.992442D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1145 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,15) 2.2756 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3329 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0856 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,13) 1.4111 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3798 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6471 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.0878 -DE/DX = 0.0 ! ! A4 A(2,1,15) 117.0679 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.8999 -DE/DX = 0.0 ! ! A6 A(3,1,7) 89.6159 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8884 -DE/DX = 0.0 ! ! A8 A(4,1,15) 98.6103 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9016 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.652 -DE/DX = 0.0 ! ! A11 A(1,4,11) 109.8887 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6216 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2054 -DE/DX = 0.0 ! ! A14 A(5,4,11) 89.6102 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4676 -DE/DX = 0.0 ! ! A16 A(6,4,11) 90.066 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0423 -DE/DX = 0.0 ! ! A18 A(1,7,8) 102.07 -DE/DX = 0.0 ! ! A19 A(1,7,9) 99.9242 -DE/DX = 0.0 ! ! A20 A(8,7,9) 120.9549 -DE/DX = 0.0 ! ! A21 A(8,7,15) 113.3634 -DE/DX = 0.0 ! ! A22 A(9,7,15) 121.7652 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.1393 -DE/DX = 0.0 ! ! A24 A(7,9,13) 120.7139 -DE/DX = 0.0 ! ! A25 A(10,9,13) 118.3424 -DE/DX = 0.0 ! ! A26 A(4,11,12) 102.0677 -DE/DX = 0.0 ! ! A27 A(4,11,13) 99.9165 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.958 -DE/DX = 0.0 ! ! A29 A(12,11,16) 113.3671 -DE/DX = 0.0 ! ! A30 A(13,11,16) 121.7686 -DE/DX = 0.0 ! ! A31 A(9,13,11) 120.7169 -DE/DX = 0.0 ! ! A32 A(9,13,14) 118.3409 -DE/DX = 0.0 ! ! A33 A(11,13,14) 120.1384 -DE/DX = 0.0 ! ! A34 A(3,15,7) 81.3423 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5143 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0111 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4747 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6482 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0199 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5055 -DE/DX = 0.0 ! ! D7 D(3,1,4,11) 102.0309 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8574 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) -101.9972 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) 102.4773 -DE/DX = 0.0 ! ! D11 D(7,1,4,11) 0.0137 -DE/DX = 0.0 ! ! D12 D(7,1,4,16) -26.1597 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) -75.8277 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) 128.6469 -DE/DX = 0.0 ! ! D15 D(15,1,4,11) 26.1833 -DE/DX = 0.0 ! ! D16 D(15,1,4,16) 0.0098 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) -54.0676 -DE/DX = 0.0 ! ! D18 D(2,1,7,9) 70.7799 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 60.1335 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -175.019 -DE/DX = 0.0 ! ! D21 D(4,1,7,8) -176.9308 -DE/DX = 0.0 ! ! D22 D(4,1,7,9) -52.0832 -DE/DX = 0.0 ! ! D23 D(7,3,15,1) 49.914 -DE/DX = 0.0 ! ! D24 D(1,4,11,12) 176.9055 -DE/DX = 0.0 ! ! D25 D(1,4,11,13) 52.0584 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) -60.1592 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) 174.9937 -DE/DX = 0.0 ! ! D28 D(6,4,11,12) 54.0463 -DE/DX = 0.0 ! ! D29 D(6,4,11,13) -70.8008 -DE/DX = 0.0 ! ! D30 D(1,7,9,10) -109.928 -DE/DX = 0.0 ! ! D31 D(1,7,9,13) 59.6312 -DE/DX = 0.0 ! ! D32 D(8,7,9,10) 0.7111 -DE/DX = 0.0 ! ! D33 D(8,7,9,13) 170.2703 -DE/DX = 0.0 ! ! D34 D(15,7,9,10) 156.9556 -DE/DX = 0.0 ! ! D35 D(15,7,9,13) -33.4852 -DE/DX = 0.0 ! ! D36 D(8,7,15,3) -79.3606 -DE/DX = 0.0 ! ! D37 D(9,7,15,3) 122.745 -DE/DX = 0.0 ! ! D38 D(7,9,13,11) 0.0073 -DE/DX = 0.0 ! ! D39 D(7,9,13,14) -169.74 -DE/DX = 0.0 ! ! D40 D(10,9,13,11) 169.7502 -DE/DX = 0.0 ! ! D41 D(10,9,13,14) 0.0029 -DE/DX = 0.0 ! ! D42 D(4,11,13,9) -59.6241 -DE/DX = 0.0 ! ! D43 D(4,11,13,14) 109.9395 -DE/DX = 0.0 ! ! D44 D(12,11,13,9) -170.2562 -DE/DX = 0.0 ! ! D45 D(12,11,13,14) -0.6926 -DE/DX = 0.0 ! ! D46 D(16,11,13,9) 33.469 -DE/DX = 0.0 ! ! D47 D(16,11,13,14) -156.9674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H10|PTH115|05-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.400613953,0.7964121014,-0.2439275071|H,1.2043 748313,1.3328900123,-1.164416205|H,1.8788461262,1.3919261211,0.5236073 517|C,1.5034855048,-0.5815037679,-0.2399767097|H,2.0642365719,-1.09506 26067,0.5308995033|H,1.389310759,-1.1464986675,-1.1572170787|C,-0.4901 885435,1.3787322951,0.5023723503|H,-0.4556197408,2.4544259068,0.391630 5026|C,-1.3091001623,0.6088368471,-0.2979032516|H,-1.9255084122,1.0795 552874,-1.0633099837|C,-0.2807194186,-1.4340466577,0.5101353378|H,-0.0 868765929,-2.4932635467,0.4050964375|C,-1.2042366359,-0.7983308059,-0. 2940573774|H,-1.7437307148,-1.3593426499,-1.0566883481|H,-0.1565372727 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