Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7124. 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 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_ UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-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 1.34532 0.88653 -0.25618 H 1.78854 1.51113 0.50782 H 1.10741 1.40661 -1.17503 C 1.53401 -0.48767 -0.25026 H 1.46772 -1.05068 -1.17445 H 2.15661 -0.95245 0.50531 C -0.59748 1.34946 0.50488 H -0.23453 1.04024 1.47908 H -0.64273 2.4227 0.38292 C -1.35827 0.51007 -0.2885 H -2.02101 0.92941 -1.04538 C -1.13953 -0.87834 -0.28177 H -1.64155 -1.48985 -1.03062 C -0.14792 -1.43274 0.51294 H 0.08397 -1.02398 1.49227 H 0.11882 -2.47707 0.41151 Add virtual bond connecting atoms C7 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3871 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1373 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.0747 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4056 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8809 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.7642 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6368 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 89.9087 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.6772 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1653 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.3978 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 110.0333 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.9977 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 91.5731 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 90.7966 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.3579 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.2928 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.4567 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.4757 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7547 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9816 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 119.9563 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.741 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.5548 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.652 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.6002 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.9442 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 100.7666 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 89.2653 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 101.8413 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.265 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.5472 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.2569 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.3644 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.9485 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.4112 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 1.4732 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 153.8891 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.7512 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 103.5855 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -103.9985 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.6388 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.579 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.8796 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -174.3426 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -166.9222 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -53.4636 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 71.3142 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 70.3513 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -176.1901 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -51.4123 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 52.6542 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -69.0748 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 177.298 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -70.3755 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 167.8955 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 54.2683 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 175.5908 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 53.8618 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -59.7654 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -111.0338 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 58.9173 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.2073 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.8416 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.4383 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 169.5129 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -170.2796 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.5506 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.1903 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.5387 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -60.1673 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 35.5826 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.9462 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 109.4294 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -154.8207 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -1.3494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345320 0.886527 -0.256184 2 1 0 1.788540 1.511130 0.507819 3 1 0 1.107408 1.406612 -1.175030 4 6 0 1.534014 -0.487665 -0.250261 5 1 0 1.467720 -1.050678 -1.174449 6 1 0 2.156610 -0.952451 0.505306 7 6 0 -0.597479 1.349464 0.504875 8 1 0 -0.234529 1.040236 1.479083 9 1 0 -0.642734 2.422703 0.382916 10 6 0 -1.358271 0.510074 -0.288503 11 1 0 -2.021014 0.929410 -1.045384 12 6 0 -1.139534 -0.878339 -0.281773 13 1 0 -1.641550 -1.489850 -1.030621 14 6 0 -0.147922 -1.432737 0.512941 15 1 0 0.083969 -1.023985 1.492271 16 1 0 0.118822 -2.477070 0.411514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081792 0.000000 3 H 1.082298 1.818473 0.000000 4 C 1.387099 2.152824 2.150692 0.000000 5 H 2.147314 3.081527 2.483566 1.084206 0.000000 6 H 2.149395 2.490926 3.080508 1.083759 1.818184 7 C 2.137286 2.391491 2.394157 2.913509 3.584112 8 H 2.351744 2.293012 2.996555 2.907380 3.782962 9 H 2.592421 2.599550 2.553945 3.689090 4.352445 10 C 2.729866 3.396861 2.769347 3.059781 3.347697 11 H 3.457872 4.154942 3.167263 3.908778 4.013561 12 C 3.047935 3.860911 3.326809 2.702125 2.761222 13 H 3.894652 4.810218 3.995887 3.420167 3.143425 14 C 2.863618 3.523672 3.533695 2.074740 2.367183 15 H 2.880652 3.209597 3.750963 2.329525 3.004476 16 H 3.641964 4.324693 4.310152 2.529515 2.523767 6 7 8 9 10 6 H 0.000000 7 C 3.589404 0.000000 8 H 3.261378 1.084636 0.000000 9 H 4.386681 1.081094 1.810919 0.000000 10 C 3.888895 1.383051 2.160608 2.149639 0.000000 11 H 4.837208 2.146206 3.094632 2.483872 1.089927 12 C 3.389624 2.423994 2.756915 3.403748 1.405554 13 H 4.132056 3.392571 3.831404 4.278293 2.151902 14 C 2.354060 2.818299 2.656412 3.889237 2.425236 15 H 2.296749 2.659433 2.088689 3.693024 2.757635 16 H 2.546731 3.894119 3.692696 4.958685 3.405122 11 12 13 14 15 11 H 0.000000 12 C 2.151294 0.000000 13 H 2.448883 1.089376 0.000000 14 C 3.393610 1.386442 2.148667 0.000000 15 H 3.832284 2.159955 3.091833 1.086250 0.000000 16 H 4.278499 2.149430 2.480578 1.082622 1.811272 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 -1.345320 -0.886527 -0.256184 2 1 0 -1.788540 -1.511130 0.507819 3 1 0 -1.107408 -1.406612 -1.175030 4 6 0 -1.534014 0.487665 -0.250261 5 1 0 -1.467720 1.050678 -1.174449 6 1 0 -2.156610 0.952451 0.505306 7 6 0 0.597479 -1.349464 0.504875 8 1 0 0.234529 -1.040236 1.479083 9 1 0 0.642734 -2.422703 0.382916 10 6 0 1.358271 -0.510074 -0.288503 11 1 0 2.021014 -0.929410 -1.045384 12 6 0 1.139534 0.878339 -0.281773 13 1 0 1.641550 1.489850 -1.030621 14 6 0 0.147922 1.432737 0.512941 15 1 0 -0.083969 1.023985 1.492271 16 1 0 -0.118821 2.477070 0.411514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078945 3.8635050 2.4568894 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.542286259416 -1.675292729214 -0.484117394222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.542286259416 -1.675292729214 -0.484117394222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.542286259416 -1.675292729214 -0.484117394222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.542286259416 -1.675292729214 -0.484117394222 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.379850893833 -2.855621186441 0.959639040481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.379850893833 -2.855621186441 0.959639040481 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.092697917043 -2.658111027996 -2.220484692520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.092697917043 -2.658111027996 -2.220484692520 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.898865763153 0.921553870586 -0.472924546337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.898865763153 0.921553870586 -0.472924546337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.898865763153 0.921553870586 -0.472924546337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.898865763153 0.921553870586 -0.472924546337 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.773588062577 1.985494226724 -2.219386761636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.773588062577 1.985494226724 -2.219386761636 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -4.075401532512 1.799872338085 0.954890158709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -4.075401532512 1.799872338085 0.954890158709 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 1.129071620401 -2.550117553449 0.954075686746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 1.129071620401 -2.550117553449 0.954075686746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 1.129071620401 -2.550117553449 0.954075686746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 1.129071620401 -2.550117553449 0.954075686746 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.443195628299 -1.965761194268 2.795062003212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.443195628299 -1.965761194268 2.795062003212 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 1.214590802306 -4.578245354361 0.723606577305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 1.214590802306 -4.578245354361 0.723606577305 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 2.566760437188 -0.963900600055 -0.545191453111 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 26 SP 3 bf 59 - 62 2.566760437188 -0.963900600055 -0.545191453111 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 27 SP 1 bf 63 - 66 2.566760437188 -0.963900600055 -0.545191453111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 2.566760437188 -0.963900600055 -0.545191453111 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 3.819163057452 -1.756331028813 -1.975489258296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 3.819163057452 -1.756331028813 -1.975489258296 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 2.153407896199 1.659819805557 -0.532473596237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 2.153407896199 1.659819805557 -0.532473596237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 2.153407896199 1.659819805557 -0.532473596237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 2.153407896199 1.659819805557 -0.532473596237 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.102080863760 2.815407947751 -1.947591231396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.102080863760 2.815407947751 -1.947591231396 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 0.279532979435 2.707480539953 0.969318217734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 0.279532979435 2.707480539953 0.969318217734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 0.279532979435 2.707480539953 0.969318217734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 0.279532979435 2.707480539953 0.969318217734 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -0.158677645778 1.935051284544 2.819983711452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -0.158677645778 1.935051284544 2.819983711452 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.224539763996 4.680983994501 0.777648965253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.224539763996 4.680983994501 0.777648965253 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2310926849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543067925 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.84D-02 1.24D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-02 3.67D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-05 1.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.68D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-10 1.72D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.96D-14 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18610 -10.18520 -10.18086 -10.17955 -10.17130 Alpha occ. eigenvalues -- -10.17020 -0.80634 -0.73926 -0.71407 -0.61664 Alpha occ. eigenvalues -- -0.57970 -0.51402 -0.48672 -0.46335 -0.41866 Alpha occ. eigenvalues -- -0.40503 -0.39849 -0.36684 -0.35299 -0.33831 Alpha occ. eigenvalues -- -0.33431 -0.22709 -0.20992 Alpha virt. eigenvalues -- 0.00501 0.02615 0.09438 0.11135 0.13746 Alpha virt. eigenvalues -- 0.14149 0.14682 0.15562 0.17571 0.20458 Alpha virt. eigenvalues -- 0.20544 0.23892 0.25161 0.29430 0.32723 Alpha virt. eigenvalues -- 0.36686 0.42937 0.47637 0.50777 0.51768 Alpha virt. eigenvalues -- 0.56173 0.56672 0.57851 0.61124 0.63307 Alpha virt. eigenvalues -- 0.64049 0.65219 0.68948 0.69693 0.75544 Alpha virt. eigenvalues -- 0.76540 0.82375 0.84823 0.86361 0.86688 Alpha virt. eigenvalues -- 0.87145 0.88492 0.89793 0.93891 0.96295 Alpha virt. eigenvalues -- 0.96991 0.99113 1.02352 1.06790 1.10227 Alpha virt. eigenvalues -- 1.13328 1.18493 1.26082 1.28100 1.40199 Alpha virt. eigenvalues -- 1.46150 1.50213 1.56676 1.63723 1.64537 Alpha virt. eigenvalues -- 1.73098 1.78378 1.79759 1.93930 1.94239 Alpha virt. eigenvalues -- 1.97090 1.97280 2.02982 2.05917 2.07351 Alpha virt. eigenvalues -- 2.09314 2.15593 2.20512 2.21573 2.23821 Alpha virt. eigenvalues -- 2.27917 2.29102 2.45137 2.53999 2.58017 Alpha virt. eigenvalues -- 2.61441 2.62089 2.69736 2.71108 2.87485 Alpha virt. eigenvalues -- 3.05525 4.13963 4.23824 4.28352 4.30930 Alpha virt. eigenvalues -- 4.44763 4.54586 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18610 -10.18520 -10.18086 -10.17955 -10.17130 1 1 C 1S 0.00003 0.00068 0.22739 0.96658 0.00044 2 2S 0.00022 -0.00079 0.01086 0.04869 -0.00020 3 2PX 0.00002 0.00003 0.00010 0.00029 -0.00022 4 2PY -0.00007 0.00006 -0.00034 0.00017 -0.00006 5 2PZ -0.00001 0.00001 0.00002 0.00016 0.00009 6 3S -0.00154 0.00435 0.00183 -0.01847 0.00073 7 3PX -0.00086 0.00190 -0.00007 -0.00132 0.00087 8 3PY -0.00030 -0.00041 0.00223 -0.00148 0.00057 9 3PZ -0.00037 0.00085 0.00012 -0.00056 -0.00081 10 4XX -0.00001 0.00005 -0.00232 -0.00902 -0.00007 11 4YY 0.00006 -0.00024 -0.00248 -0.00841 -0.00009 12 4ZZ -0.00001 -0.00019 -0.00223 -0.00873 -0.00016 13 4XY -0.00005 -0.00004 0.00012 -0.00006 0.00001 14 4XZ -0.00001 0.00012 -0.00004 -0.00016 -0.00004 15 4YZ -0.00002 -0.00001 0.00002 -0.00001 0.00005 16 2 H 1S 0.00011 -0.00024 -0.00019 -0.00002 0.00008 17 2S 0.00002 -0.00058 0.00064 0.00261 0.00067 18 3 H 1S 0.00011 -0.00029 -0.00018 0.00003 -0.00027 19 2S 0.00000 -0.00021 0.00064 0.00261 -0.00009 20 4 C 1S 0.00100 0.00012 0.96650 -0.22783 0.00024 21 2S -0.00077 0.00025 0.04849 -0.01201 -0.00004 22 2PX 0.00007 0.00000 0.00028 -0.00013 -0.00007 23 2PY -0.00003 0.00006 0.00009 0.00036 0.00004 24 2PZ 0.00002 0.00000 0.00014 -0.00004 0.00000 25 3S 0.00455 -0.00164 -0.01620 0.00982 -0.00028 26 3PX 0.00181 -0.00093 -0.00134 0.00120 -0.00010 27 3PY 0.00093 0.00009 0.00001 -0.00237 0.00018 28 3PZ 0.00091 -0.00040 -0.00050 0.00033 0.00033 29 4XX 0.00000 -0.00003 -0.00905 0.00198 -0.00003 30 4YY -0.00020 0.00009 -0.00865 0.00150 -0.00003 31 4ZZ -0.00019 0.00001 -0.00879 0.00189 -0.00008 32 4XY 0.00011 0.00003 -0.00015 0.00002 0.00005 33 4XZ 0.00012 -0.00003 -0.00017 0.00005 0.00000 34 4YZ 0.00004 0.00002 -0.00005 -0.00002 -0.00002 35 5 H 1S -0.00028 0.00011 -0.00003 -0.00017 0.00002 36 2S -0.00020 0.00000 0.00265 -0.00060 0.00008 37 6 H 1S -0.00023 0.00010 -0.00008 -0.00016 -0.00003 38 2S -0.00056 0.00004 0.00264 -0.00059 -0.00008 39 7 C 1S -0.00835 0.99274 -0.00026 -0.00094 -0.02111 40 2S -0.00092 0.05013 0.00001 -0.00081 -0.00132 41 2PX 0.00013 -0.00031 0.00003 -0.00008 -0.00023 42 2PY -0.00018 0.00017 -0.00001 -0.00005 -0.00018 43 2PZ -0.00004 -0.00011 0.00002 -0.00003 0.00016 44 3S 0.00339 -0.01888 -0.00015 0.00362 0.00471 45 3PX -0.00040 0.00080 -0.00018 -0.00141 0.00120 46 3PY 0.00175 -0.00208 -0.00007 0.00082 0.00165 47 3PZ -0.00013 0.00113 0.00003 -0.00058 -0.00080 48 4XX -0.00011 -0.00921 0.00000 0.00008 -0.00003 49 4YY -0.00010 -0.00882 -0.00001 -0.00021 0.00007 50 4ZZ -0.00009 -0.00896 -0.00001 -0.00018 0.00006 51 4XY -0.00002 0.00016 0.00000 -0.00011 -0.00006 52 4XZ -0.00005 -0.00023 0.00001 0.00009 0.00014 53 4YZ -0.00004 0.00002 0.00000 -0.00008 0.00012 54 8 H 1S -0.00023 0.00009 -0.00002 -0.00023 -0.00013 55 2S -0.00080 0.00304 -0.00002 -0.00027 -0.00014 56 9 H 1S -0.00001 -0.00017 -0.00001 -0.00009 -0.00003 57 2S 0.00048 0.00232 0.00005 -0.00021 0.00016 58 10 C 1S 0.00007 0.02135 -0.00028 -0.00049 0.96290 59 2S -0.00008 0.00064 -0.00005 -0.00024 0.04807 60 2PX 0.00005 0.00011 0.00006 0.00010 -0.00031 61 2PY -0.00002 0.00022 -0.00002 0.00003 -0.00015 62 2PZ -0.00003 -0.00024 0.00003 -0.00002 0.00007 63 3S -0.00177 0.00588 0.00014 0.00015 -0.01506 64 3PX 0.00098 -0.00210 -0.00011 0.00013 0.00198 65 3PY 0.00024 -0.00145 -0.00016 0.00023 -0.00055 66 3PZ -0.00092 0.00202 0.00000 -0.00021 -0.00131 67 4XX -0.00001 -0.00033 -0.00003 -0.00004 -0.00911 68 4YY 0.00008 -0.00045 -0.00001 -0.00011 -0.00891 69 4ZZ -0.00002 -0.00039 -0.00006 -0.00013 -0.00901 70 4XY -0.00004 -0.00009 0.00001 -0.00001 0.00007 71 4XZ -0.00003 0.00007 0.00002 0.00002 -0.00018 72 4YZ -0.00001 0.00015 -0.00002 -0.00007 -0.00006 73 11 H 1S -0.00006 -0.00009 0.00003 0.00002 -0.00039 74 2S -0.00012 0.00038 -0.00008 -0.00018 0.00157 75 12 C 1S 0.01836 0.00044 -0.00051 -0.00007 0.24061 76 2S 0.00050 -0.00007 -0.00026 0.00007 0.01154 77 2PX 0.00017 0.00004 0.00012 0.00001 -0.00010 78 2PY -0.00017 0.00004 0.00002 0.00003 0.00029 79 2PZ -0.00023 -0.00004 -0.00001 0.00004 -0.00005 80 3S 0.00601 -0.00161 0.00029 -0.00001 0.00202 81 3PX -0.00252 0.00094 0.00009 -0.00020 -0.00018 82 3PY 0.00073 0.00007 -0.00009 0.00019 -0.00230 83 3PZ 0.00205 -0.00084 -0.00017 0.00006 0.00061 84 4XX -0.00036 -0.00003 -0.00005 0.00000 -0.00246 85 4YY -0.00036 0.00008 -0.00011 0.00003 -0.00263 86 4ZZ -0.00036 -0.00003 -0.00016 0.00000 -0.00244 87 4XY 0.00011 0.00000 0.00002 -0.00003 0.00008 88 4XZ 0.00012 -0.00003 0.00001 0.00001 -0.00002 89 4YZ -0.00013 0.00000 0.00008 -0.00001 -0.00003 90 13 H 1S -0.00009 -0.00005 0.00003 0.00001 -0.00011 91 2S 0.00037 -0.00010 -0.00021 0.00000 0.00082 92 14 C 1S 0.99282 0.00809 -0.00126 0.00033 -0.00478 93 2S 0.05020 -0.00011 -0.00073 0.00034 -0.00039 94 2PX -0.00024 0.00005 -0.00009 0.00008 -0.00014 95 2PY -0.00025 0.00019 0.00003 0.00003 0.00003 96 2PZ -0.00010 -0.00004 -0.00002 0.00003 0.00008 97 3S -0.01936 0.00313 0.00336 -0.00167 0.00006 98 3PX 0.00018 0.00011 -0.00119 0.00035 0.00029 99 3PY 0.00224 -0.00169 -0.00111 0.00043 0.00025 100 3PZ 0.00122 -0.00015 -0.00057 0.00029 -0.00026 101 4XX -0.00908 -0.00026 -0.00001 -0.00002 0.00002 102 4YY -0.00890 -0.00024 -0.00013 0.00004 0.00009 103 4ZZ -0.00893 -0.00024 -0.00016 0.00005 0.00002 104 4XY -0.00026 0.00001 0.00016 -0.00007 -0.00001 105 4XZ -0.00022 -0.00005 0.00005 -0.00003 -0.00002 106 4YZ -0.00009 0.00002 0.00009 -0.00003 -0.00001 107 15 H 1S 0.00011 -0.00023 -0.00023 0.00007 0.00003 108 2S 0.00307 -0.00074 -0.00023 0.00008 0.00014 109 16 H 1S -0.00014 -0.00002 -0.00010 0.00004 -0.00003 110 2S 0.00235 0.00048 -0.00015 0.00018 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17020 -0.80634 -0.73926 -0.71407 -0.61664 1 1 C 1S 0.00008 -0.05769 -0.14068 0.03600 0.03148 2 2S 0.00008 0.10933 0.27107 -0.06649 -0.06409 3 2PX 0.00005 0.00943 -0.02881 -0.01399 0.02888 4 2PY -0.00003 0.02959 0.08223 0.02367 -0.03360 5 2PZ -0.00005 0.00329 -0.00189 -0.00379 0.02481 6 3S -0.00078 0.08130 0.21780 -0.06965 -0.05336 7 3PX -0.00056 0.00320 -0.00312 -0.00892 0.00946 8 3PY -0.00055 0.00168 0.00437 0.00375 -0.00656 9 3PZ 0.00079 0.00127 0.00162 -0.00218 0.01006 10 4XX 0.00003 -0.00286 -0.01228 0.00037 0.00407 11 4YY 0.00000 0.00236 0.00714 0.00264 -0.00189 12 4ZZ 0.00000 -0.00118 -0.00210 -0.00056 0.00074 13 4XY -0.00006 -0.00025 -0.00189 0.00051 0.00015 14 4XZ 0.00002 -0.00135 -0.00523 0.00079 0.00307 15 4YZ -0.00001 0.00000 -0.00032 0.00042 -0.00022 16 2 H 1S -0.00006 0.02919 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-0.08502 0.10034 57 2S -0.00005 0.00810 -0.00347 -0.02158 0.04031 58 10 C 1S -0.24101 -0.11674 0.07172 0.07486 0.07583 59 2S -0.01257 0.22491 -0.14009 -0.14978 -0.15111 60 2PX 0.00016 -0.04616 0.00711 0.03352 -0.05639 61 2PY -0.00027 0.02815 -0.02208 0.10577 -0.13221 62 2PZ -0.00009 0.02856 -0.00879 -0.03832 0.08878 63 3S 0.01032 0.14318 -0.09843 -0.08982 -0.13378 64 3PX -0.00205 0.00030 -0.00282 -0.01071 -0.01641 65 3PY 0.00271 0.00156 -0.00226 0.02967 -0.02761 66 3PZ 0.00139 -0.00427 0.00252 0.01102 0.02741 67 4XX 0.00209 -0.00527 0.00491 0.00133 0.00535 68 4YY 0.00175 0.00393 -0.00240 0.00581 -0.00302 69 4ZZ 0.00205 -0.00532 0.00303 -0.00024 0.00536 70 4XY -0.00004 -0.00138 0.00117 -0.00573 0.00613 71 4XZ 0.00006 -0.00772 0.00444 0.00733 0.00115 72 4YZ 0.00006 -0.00096 0.00008 0.00431 -0.00449 73 11 H 1S 0.00008 0.05024 -0.03975 -0.04704 -0.07731 74 2S 0.00009 0.00396 -0.00794 -0.00484 -0.03012 75 12 C 1S 0.96306 -0.11727 0.06310 -0.08022 0.07861 76 2S 0.04834 0.22578 -0.12276 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0.00106 73 11 H 1S 0.00258 0.00140 0.21664 74 2S 0.00047 0.00034 0.11660 0.16652 75 12 C 1S 0.00000 0.00000 0.00000 0.00021 2.05243 76 2S 0.00000 0.00000 -0.00019 -0.00283 -0.01366 77 2PX 0.00000 0.00000 -0.00015 -0.00210 0.00000 78 2PY 0.00000 0.00000 -0.00050 -0.00715 0.00000 79 2PZ 0.00006 0.00204 -0.00007 -0.00147 0.00000 80 3S 0.00000 0.00000 -0.00415 -0.01630 -0.02844 81 3PX 0.00000 0.00000 0.00028 0.00069 0.00000 82 3PY 0.00000 0.00000 -0.00219 -0.00965 0.00000 83 3PZ 0.00002 0.00079 0.00031 0.00018 0.00000 84 4XX 0.00000 0.00000 0.00001 0.00023 -0.00114 85 4YY 0.00000 0.00000 0.00001 -0.00028 -0.00137 86 4ZZ 0.00000 0.00000 0.00000 0.00014 -0.00124 87 4XY 0.00000 0.00000 0.00005 0.00018 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 89 4YZ -0.00001 -0.00020 0.00005 0.00023 0.00000 90 13 H 1S 0.00000 0.00005 -0.00002 -0.00106 -0.00197 91 2S 0.00000 0.00026 -0.00106 -0.00577 -0.00119 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00001 0.00000 0.00013 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0.20973 81 3PX 0.00000 0.09480 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07975 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.09310 0.00000 84 4XX -0.00644 0.00000 0.00000 0.00000 -0.00364 85 4YY -0.00199 0.00000 0.00000 0.00000 -0.00078 86 4ZZ -0.00447 0.00000 0.00000 0.00000 -0.00220 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.03080 0.02052 0.03079 0.04641 0.04374 91 2S 0.01213 0.01361 0.01991 0.03194 0.03740 92 14 C 1S -0.00059 -0.00169 -0.00042 -0.00088 0.00027 93 2S 0.01185 0.02446 0.00618 0.01254 0.00411 94 2PX 0.02312 0.00521 0.01615 0.04046 0.00766 95 2PY 0.00669 0.01647 -0.00056 0.00346 0.00618 96 2PZ 0.01342 0.03444 0.00547 0.00083 0.00706 97 3S 0.01488 0.02841 0.00399 0.01368 -0.00554 98 3PX 0.01592 0.00020 0.00792 0.02339 -0.00171 99 3PY 0.00538 0.00733 0.00020 0.00130 0.00511 100 3PZ 0.00603 0.01594 0.00217 0.00075 0.00348 101 4XX 0.00074 -0.00114 0.00070 0.00152 0.00114 102 4YY -0.00052 -0.00050 -0.00005 -0.00025 -0.00106 103 4ZZ -0.00020 0.00025 0.00009 -0.00064 0.00030 104 4XY 0.00065 0.00038 0.00014 0.00090 0.00013 105 4XZ 0.00129 0.00071 0.00074 -0.00003 0.00036 106 4YZ 0.00046 0.00091 0.00008 0.00004 0.00013 107 15 H 1S -0.00017 -0.00022 0.00000 -0.00040 -0.00091 108 2S -0.00323 -0.00245 0.00011 -0.00627 -0.00296 109 16 H 1S -0.00018 -0.00023 -0.00037 -0.00006 -0.00262 110 2S -0.00251 -0.00339 -0.00474 -0.00004 -0.00796 81 82 83 84 85 81 3PX 0.10553 82 3PY 0.00000 0.05583 83 3PZ 0.00000 0.00000 0.09255 84 4XX 0.00000 0.00000 0.00000 0.00097 85 4YY 0.00000 0.00000 0.00000 -0.00009 0.00109 86 4ZZ 0.00000 0.00000 0.00000 0.00006 -0.00003 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00615 0.01541 0.02014 -0.00058 -0.00043 91 2S 0.00374 0.01395 0.01927 -0.00028 -0.00049 92 14 C 1S -0.00092 -0.00022 0.00017 -0.00005 0.00001 93 2S 0.01282 0.00261 0.00110 0.00069 -0.00052 94 2PX 0.00084 0.00826 0.01384 -0.00090 -0.00052 95 2PY 0.00547 0.00216 -0.00216 0.00066 -0.00006 96 2PZ 0.01225 0.00163 0.00225 0.00136 -0.00040 97 3S 0.01736 0.00001 -0.00037 0.00153 -0.00149 98 3PX 0.01038 0.00741 0.01458 -0.00132 -0.00012 99 3PY 0.00378 0.00352 -0.00166 0.00053 -0.00058 100 3PZ 0.01034 0.00024 0.00659 0.00141 -0.00060 101 4XX -0.00172 0.00066 0.00167 -0.00001 -0.00003 102 4YY -0.00006 -0.00033 0.00007 -0.00002 0.00004 103 4ZZ 0.00136 -0.00029 -0.00114 0.00001 -0.00003 104 4XY 0.00000 0.00010 0.00008 -0.00003 0.00000 105 4XZ 0.00000 0.00009 0.00008 -0.00002 -0.00004 106 4YZ 0.00013 0.00007 0.00003 0.00000 0.00000 107 15 H 1S 0.00003 -0.00016 -0.00261 0.00000 0.00000 108 2S 0.00085 -0.00014 -0.00983 -0.00009 -0.00012 109 16 H 1S -0.00049 -0.00069 0.00033 0.00000 0.00006 110 2S -0.00445 -0.00264 0.00198 -0.00020 0.00078 86 87 88 89 90 86 4ZZ 0.00087 87 4XY 0.00000 0.00092 88 4XZ 0.00000 0.00000 0.00060 89 4YZ 0.00000 0.00000 0.00000 0.00122 90 13 H 1S 0.00128 0.00131 0.00131 0.00266 0.21658 91 2S 0.00224 0.00031 0.00020 0.00059 0.11657 92 14 C 1S -0.00001 -0.00007 -0.00011 -0.00005 0.00000 93 2S 0.00002 0.00067 0.00109 0.00053 -0.00022 94 2PX 0.00035 0.00030 0.00064 0.00103 -0.00034 95 2PY 0.00021 0.00012 0.00079 0.00007 0.00000 96 2PZ -0.00055 0.00095 -0.00004 0.00005 -0.00036 97 3S -0.00018 0.00037 0.00039 0.00031 -0.00445 98 3PX 0.00076 0.00000 0.00000 0.00029 -0.00337 99 3PY 0.00001 0.00010 0.00011 0.00008 0.00003 100 3PZ -0.00083 0.00017 0.00003 0.00001 -0.00197 101 4XX -0.00002 0.00001 0.00000 -0.00007 0.00002 102 4YY -0.00005 0.00000 -0.00008 0.00000 -0.00001 103 4ZZ 0.00003 -0.00012 0.00002 -0.00001 0.00006 104 4XY -0.00006 -0.00001 -0.00001 -0.00001 0.00000 105 4XZ 0.00001 -0.00002 0.00005 0.00000 0.00005 106 4YZ -0.00002 0.00000 -0.00001 0.00000 0.00000 107 15 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 108 2S 0.00077 -0.00002 0.00016 -0.00001 0.00039 109 16 H 1S -0.00001 0.00006 -0.00001 0.00002 -0.00001 110 2S -0.00024 0.00018 -0.00008 0.00007 -0.00102 91 92 93 94 95 91 2S 0.16632 92 14 C 1S 0.00026 2.05434 93 2S -0.00405 -0.01323 0.31771 94 2PX -0.00556 0.00000 0.00000 0.35826 95 2PY 0.00000 0.00000 0.00000 0.00000 0.40252 96 2PZ -0.00510 0.00000 0.00000 0.00000 0.00000 97 3S -0.01693 -0.03524 0.24112 0.00000 0.00000 98 3PX -0.01258 0.00000 0.00000 0.11984 0.00000 99 3PY 0.00005 0.00000 0.00000 0.00000 0.09340 100 3PZ -0.00665 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00009 -0.00101 -0.00806 0.00000 0.00000 102 4YY -0.00027 -0.00146 0.00038 0.00000 0.00000 103 4ZZ 0.00074 -0.00138 -0.00103 0.00000 0.00000 104 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00010 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00036 -0.00197 0.03192 0.00460 0.01504 108 2S 0.00432 -0.00095 0.01557 0.00257 0.00950 109 16 H 1S -0.00088 -0.00199 0.03190 0.00570 0.09286 110 2S -0.00488 -0.00106 0.01498 0.00225 0.05851 96 97 98 99 100 96 2PZ 0.39533 97 3S 0.00000 0.30421 98 3PX 0.00000 0.00000 0.13832 99 3PY 0.00000 0.00000 0.00000 0.06975 100 3PZ 0.10240 0.00000 0.00000 0.00000 0.08993 101 4XX 0.00000 -0.00629 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00058 0.00000 0.00000 0.00000 103 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07837 0.03988 0.00279 0.00692 0.04495 108 2S 0.04709 0.01729 0.00198 0.00672 0.04201 109 16 H 1S 0.00100 0.03583 0.00297 0.05040 0.00018 110 2S 0.00063 0.01081 0.00038 0.05009 0.00002 101 102 103 104 105 101 4XX 0.00135 102 4YY -0.00009 0.00157 103 4ZZ -0.00010 -0.00020 0.00152 104 4XY 0.00000 0.00000 0.00000 0.00064 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00055 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00101 -0.00097 0.00496 0.00016 0.00046 108 2S -0.00175 -0.00231 0.00505 0.00005 0.00008 109 16 H 1S -0.00100 0.00667 -0.00110 0.00083 0.00003 110 2S -0.00123 0.00577 -0.00318 0.00017 0.00001 106 107 108 109 110 106 4YZ 0.00064 107 15 H 1S 0.00187 0.21528 108 2S 0.00034 0.10695 0.14094 109 16 H 1S 0.00009 -0.00054 -0.00820 0.21531 110 2S 0.00000 -0.00863 -0.02548 0.10830 0.14318 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.69557 3 2PX 0.58671 4 2PY 0.74632 5 2PZ 0.71005 6 3S 0.60489 7 3PX 0.40088 8 3PY 0.22413 9 3PZ 0.32530 10 4XX -0.01877 11 4YY 0.00343 12 4ZZ 0.00557 13 4XY 0.00624 14 4XZ 0.00308 15 4YZ 0.01247 16 2 H 1S 0.53031 17 2S 0.32207 18 3 H 1S 0.52972 19 2S 0.31412 20 4 C 1S 1.99216 21 2S 0.69414 22 2PX 0.60321 23 2PY 0.73390 24 2PZ 0.70904 25 3S 0.60619 26 3PX 0.38237 27 3PY 0.23754 28 3PZ 0.32631 29 4XX -0.01569 30 4YY 0.00100 31 4ZZ 0.00542 32 4XY 0.00695 33 4XZ 0.00429 34 4YZ 0.01143 35 5 H 1S 0.52971 36 2S 0.31422 37 6 H 1S 0.52981 38 2S 0.32126 39 7 C 1S 1.99225 40 2S 0.69881 41 2PX 0.59663 42 2PY 0.74127 43 2PZ 0.70311 44 3S 0.62766 45 3PX 0.37140 46 3PY 0.28909 47 3PZ 0.31533 48 4XX -0.01599 49 4YY 0.01162 50 4ZZ 0.00340 51 4XY 0.00397 52 4XZ 0.00492 53 4YZ 0.00506 54 8 H 1S 0.53061 55 2S 0.31096 56 9 H 1S 0.53269 57 2S 0.32479 58 10 C 1S 1.99188 59 2S 0.70690 60 2PX 0.65301 61 2PY 0.74843 62 2PZ 0.67490 63 3S 0.48990 64 3PX 0.31826 65 3PY 0.18938 66 3PZ 0.29757 67 4XX -0.01057 68 4YY 0.00078 69 4ZZ -0.00675 70 4XY 0.00915 71 4XZ 0.00590 72 4YZ 0.00949 73 11 H 1S 0.53241 74 2S 0.34847 75 12 C 1S 1.99188 76 2S 0.70613 77 2PX 0.65681 78 2PY 0.74455 79 2PZ 0.67557 80 3S 0.49062 81 3PX 0.29395 82 3PY 0.21303 83 3PZ 0.29941 84 4XX -0.01059 85 4YY 0.00183 86 4ZZ -0.00704 87 4XY 0.00842 88 4XZ 0.00520 89 4YZ 0.01001 90 13 H 1S 0.53244 91 2S 0.34883 92 14 C 1S 1.99228 93 2S 0.69754 94 2PX 0.62939 95 2PY 0.71028 96 2PZ 0.70237 97 3S 0.62970 98 3PX 0.35280 99 3PY 0.30317 100 3PZ 0.31477 101 4XX -0.01256 102 4YY 0.00771 103 4ZZ 0.00374 104 4XY 0.00529 105 4XZ 0.00505 106 4YZ 0.00500 107 15 H 1S 0.53059 108 2S 0.31042 109 16 H 1S 0.53255 110 2S 0.32467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052327 0.375177 0.383079 0.538124 -0.033400 -0.036813 2 H 0.375177 0.572241 -0.041232 -0.037399 0.004634 -0.007940 3 H 0.383079 -0.041232 0.553927 -0.033407 -0.008067 0.004609 4 C 0.538124 -0.037399 -0.033407 5.049585 0.383081 0.374338 5 H -0.033400 0.004634 -0.008067 0.383081 0.556795 -0.041018 6 H -0.036813 -0.007940 0.004609 0.374338 -0.041018 0.573357 7 C 0.137487 -0.013528 -0.014490 -0.020241 0.001255 0.001332 8 H -0.020886 -0.003825 0.001788 -0.008335 0.000000 0.000746 9 H -0.008065 0.000462 -0.001379 0.001537 -0.000043 -0.000044 10 C -0.024702 0.000602 -0.003793 -0.031245 0.000661 0.000982 11 H 0.001091 -0.000083 0.000732 0.000014 -0.000016 0.000009 12 C -0.034570 0.001028 0.000859 -0.029403 -0.004350 0.000908 13 H -0.000007 0.000009 -0.000014 0.001063 0.000839 -0.000091 14 C -0.023266 0.001376 0.001281 0.144223 -0.016947 -0.015424 15 H -0.009449 0.000905 -0.000004 -0.023931 0.002160 -0.004189 16 H 0.001866 -0.000052 -0.000053 -0.009739 -0.001656 0.000306 7 8 9 10 11 12 1 C 0.137487 -0.020886 -0.008065 -0.024702 0.001091 -0.034570 2 H -0.013528 -0.003825 0.000462 0.000602 -0.000083 0.001028 3 H -0.014490 0.001788 -0.001379 -0.003793 0.000732 0.000859 4 C -0.020241 -0.008335 0.001537 -0.031245 0.000014 -0.029403 5 H 0.001255 0.000000 -0.000043 0.000661 -0.000016 -0.004350 6 H 0.001332 0.000746 -0.000044 0.000982 0.000009 0.000908 7 C 5.115215 0.370751 0.363242 0.533802 -0.060407 -0.044558 8 H 0.370751 0.567772 -0.043384 -0.027563 0.005077 -0.013779 9 H 0.363242 -0.043384 0.573114 -0.026986 -0.006711 0.005484 10 C 0.533802 -0.027563 -0.026986 4.794021 0.370669 0.587486 11 H -0.060407 0.005077 -0.006711 0.370669 0.616358 -0.044463 12 C -0.044558 -0.013779 0.005484 0.587486 -0.044463 4.807897 13 H 0.006712 -0.000015 -0.000155 -0.043951 -0.007905 0.370901 14 C -0.034558 0.006131 0.000516 -0.043580 0.006688 0.531002 15 H 0.005974 0.007187 -0.000094 -0.013706 -0.000024 -0.027384 16 H 0.000556 -0.000094 -0.000011 0.005535 -0.000152 -0.027269 13 14 15 16 1 C -0.000007 -0.023266 -0.009449 0.001866 2 H 0.000009 0.001376 0.000905 -0.000052 3 H -0.000014 0.001281 -0.000004 -0.000053 4 C 0.001063 0.144223 -0.023931 -0.009739 5 H 0.000839 -0.016947 0.002160 -0.001656 6 H -0.000091 -0.015424 -0.004189 0.000306 7 C 0.006712 -0.034558 0.005974 0.000556 8 H -0.000015 0.006131 0.007187 -0.000094 9 H -0.000155 0.000516 -0.000094 -0.000011 10 C -0.043951 -0.043580 -0.013706 0.005535 11 H -0.007905 0.006688 -0.000024 -0.000152 12 C 0.370901 0.531002 -0.027384 -0.027269 13 H 0.616027 -0.060421 0.005070 -0.006793 14 C -0.060421 5.115770 0.371224 0.362526 15 H 0.005070 0.371224 0.570127 -0.042855 16 H -0.006793 0.362526 -0.042855 0.575101 Mulliken charges: 1 1 C -0.297994 2 H 0.147625 3 H 0.156165 4 C -0.298265 5 H 0.156073 6 H 0.148929 7 C -0.348545 8 H 0.158429 9 H 0.142518 10 C -0.078232 11 H 0.119122 12 C -0.079789 13 H 0.118731 14 C -0.346542 15 H 0.158990 16 H 0.142785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005795 4 C 0.006738 7 C -0.047599 10 C 0.040890 12 C 0.038942 14 C -0.044767 APT charges: 1 1 C -0.852431 2 H 0.445871 3 H 0.385712 4 C -0.862035 5 H 0.389328 6 H 0.451276 7 C -0.800674 8 H 0.332563 9 H 0.511797 10 C -0.508958 11 H 0.488556 12 C -0.508573 13 H 0.487387 14 C -0.804950 15 H 0.336123 16 H 0.509008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020848 4 C -0.021431 7 C 0.043685 10 C -0.020402 12 C -0.021185 14 C 0.040181 Electronic spatial extent (au): = 579.6479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4976 Y= -0.0517 Z= 0.0578 Tot= 0.5036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8015 YY= -35.6932 ZZ= -36.9899 XY= -0.8261 XZ= -2.6699 YZ= -0.3937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9734 YY= 2.1350 ZZ= 0.8383 XY= -0.8261 XZ= -2.6699 YZ= -0.3937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6839 YYY= -0.5932 ZZZ= 0.4850 XYY= -1.2068 XXY= 0.5559 XXZ= -1.4011 XZZ= -0.9395 YZZ= -0.1461 YYZ= -1.2528 XYZ= 0.0146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.0321 YYYY= -308.6748 ZZZZ= -105.2112 XXXY= -3.8716 XXXZ= -15.9154 YYYX= -3.2161 YYYZ= -1.9391 ZZZX= -3.0485 ZZZY= -0.4728 XXYY= -114.2787 XXZZ= -76.9648 YYZZ= -71.3315 XXYZ= -0.9106 YYXZ= -4.5853 ZZXY= -0.1408 N-N= 2.292310926849D+02 E-N=-1.000654138699D+03 KE= 2.322783052033D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186100 15.884232 2 O -10.185195 15.883840 3 O -10.180855 15.881642 4 O -10.179554 15.886227 5 O -10.171295 15.878765 6 O -10.170204 15.883400 7 O -0.806338 1.421891 8 O -0.739259 1.529078 9 O -0.714072 1.490178 10 O -0.616637 1.379067 11 O -0.579702 1.307758 12 O -0.514018 1.306004 13 O -0.486725 0.928465 14 O -0.463352 0.953283 15 O -0.418656 1.222318 16 O -0.405033 1.243375 17 O -0.398493 1.141503 18 O -0.366839 1.132331 19 O -0.352988 1.147286 20 O -0.338313 1.086684 21 O -0.334306 1.179519 22 O -0.227088 1.164714 23 O -0.209923 1.207593 24 V 0.005014 1.414180 25 V 0.026152 1.409813 26 V 0.094383 0.948257 27 V 0.111354 0.890843 28 V 0.137461 1.443380 29 V 0.141493 0.879017 30 V 0.146816 1.259325 31 V 0.155625 1.001598 32 V 0.175715 1.055586 33 V 0.204583 0.997592 34 V 0.205435 1.206045 35 V 0.238921 1.025873 36 V 0.251611 1.195709 37 V 0.294297 1.381910 38 V 0.327229 1.295180 39 V 0.366864 1.481134 40 V 0.429367 1.406506 41 V 0.476372 1.548611 42 V 0.507767 1.620462 43 V 0.517685 1.618981 44 V 0.561731 1.881184 45 V 0.566717 1.964206 46 V 0.578508 1.771835 47 V 0.611239 1.803258 48 V 0.633069 2.459733 49 V 0.640491 2.072035 50 V 0.652189 2.153774 51 V 0.689478 2.268970 52 V 0.696932 2.027212 53 V 0.755444 2.569381 54 V 0.765402 2.677297 55 V 0.823752 2.569549 56 V 0.848228 2.802425 57 V 0.863614 2.826969 58 V 0.866882 2.652482 59 V 0.871446 2.824449 60 V 0.884915 2.877292 61 V 0.897928 2.572841 62 V 0.938906 2.763170 63 V 0.962954 2.636258 64 V 0.969907 2.593687 65 V 0.991133 2.623876 66 V 1.023518 2.284476 67 V 1.067898 2.186930 68 V 1.102272 2.463168 69 V 1.133284 2.242417 70 V 1.184929 2.408376 71 V 1.260824 2.488958 72 V 1.281003 2.256673 73 V 1.401992 2.552117 74 V 1.461500 2.600773 75 V 1.502129 2.692248 76 V 1.566759 2.669362 77 V 1.637228 2.816290 78 V 1.645371 2.793719 79 V 1.730980 2.912957 80 V 1.783782 2.964668 81 V 1.797588 2.979292 82 V 1.939299 3.138578 83 V 1.942386 3.283038 84 V 1.970899 3.185178 85 V 1.972805 3.302958 86 V 2.029818 3.362290 87 V 2.059170 3.348394 88 V 2.073505 3.307383 89 V 2.093144 3.429381 90 V 2.155931 3.584505 91 V 2.205122 3.571090 92 V 2.215727 3.516318 93 V 2.238214 3.507822 94 V 2.279166 3.528177 95 V 2.291016 3.534954 96 V 2.451366 3.733396 97 V 2.539989 4.146341 98 V 2.580167 4.004694 99 V 2.614414 4.372036 100 V 2.620889 4.004802 101 V 2.697362 4.293673 102 V 2.711079 4.441229 103 V 2.874854 4.741337 104 V 3.055249 4.774821 105 V 4.139627 10.164131 106 V 4.238239 10.367482 107 V 4.283518 10.207549 108 V 4.309297 10.351501 109 V 4.447625 10.493579 110 V 4.545863 10.290274 Total kinetic energy from orbitals= 2.322783052033D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.715 -0.983 130.688 -7.658 -1.626 74.236 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 -0.015522880 0.024870375 0.004901006 2 1 0.007659726 0.000256835 -0.000217157 3 1 0.006165113 -0.000723602 -0.003057199 4 6 -0.008081453 -0.027799389 0.004981198 5 1 0.005675255 0.002905991 -0.002262270 6 1 0.006659981 0.002329603 -0.000921415 7 6 0.024296630 0.002026616 -0.000805053 8 1 -0.004710445 -0.000926849 0.001742930 9 1 -0.004108759 0.004473978 0.000214482 10 6 -0.015047425 -0.023929757 -0.002880496 11 1 0.002077101 0.000362592 -0.000168570 12 6 -0.022051107 0.017177553 -0.002193447 13 1 0.001996026 0.000269520 -0.000430664 14 6 0.022605375 0.004342483 -0.000600611 15 1 -0.004675927 -0.000963584 0.001084980 16 1 -0.002937211 -0.004672364 0.000612286 ------------------------------------------------------------------- Cartesian Forces: Max 0.027799389 RMS 0.009994631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020693002 RMS 0.004374510 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04492 0.00182 0.00579 0.01262 0.01465 Eigenvalues --- 0.01561 0.01963 0.02483 0.03163 0.03239 Eigenvalues --- 0.03349 0.03461 0.04316 0.04810 0.05407 Eigenvalues --- 0.05498 0.05524 0.05696 0.06200 0.06348 Eigenvalues --- 0.06689 0.07505 0.07639 0.11887 0.12013 Eigenvalues --- 0.13291 0.16960 0.17537 0.35164 0.35323 Eigenvalues --- 0.35607 0.36071 0.36209 0.36614 0.36681 Eigenvalues --- 0.36917 0.37114 0.37279 0.37759 0.45813 Eigenvalues --- 0.46375 0.50661 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D39 1 0.56540 0.55892 0.20317 -0.20039 -0.18021 D31 D42 D30 R3 A26 1 0.17977 -0.16544 0.16458 -0.12448 -0.11314 RFO step: Lambda0=5.639270518D-03 Lambda=-6.85725849D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.04456392 RMS(Int)= 0.00215618 Iteration 2 RMS(Cart)= 0.00304319 RMS(Int)= 0.00026382 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00026382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04429 0.00313 0.00000 0.00594 0.00594 2.05023 R2 2.04525 0.00089 0.00000 0.00213 0.00213 2.04737 R3 2.62124 0.02069 0.00000 0.00106 0.00145 2.62269 R4 4.03888 -0.00110 0.00000 0.18158 0.18166 4.22054 R5 2.04885 0.00007 0.00000 -0.00042 -0.00042 2.04844 R6 2.04801 0.00218 0.00000 0.00330 0.00330 2.05131 R7 3.92069 0.00025 0.00000 0.22091 0.22108 4.14177 R8 2.04967 0.00025 0.00000 -0.00167 -0.00167 2.04799 R9 2.04297 0.00459 0.00000 0.00873 0.00873 2.05170 R10 2.61359 0.01602 0.00000 0.00116 0.00104 2.61462 R11 2.05966 -0.00101 0.00000 -0.00142 -0.00142 2.05824 R12 2.65611 -0.01447 0.00000 -0.00166 -0.00205 2.65407 R13 2.05862 -0.00077 0.00000 -0.00070 -0.00070 2.05792 R14 2.62000 0.01523 0.00000 -0.00228 -0.00256 2.61744 R15 2.05271 -0.00038 0.00000 -0.00382 -0.00382 2.04889 R16 2.04586 0.00373 0.00000 0.00672 0.00672 2.05258 A1 1.99565 0.00085 0.00000 0.01233 0.01229 2.00794 A2 2.10977 -0.00102 0.00000 -0.00634 -0.00662 2.10315 A3 1.56668 0.00482 0.00000 0.00804 0.00802 1.57470 A4 2.10551 -0.00184 0.00000 -0.00704 -0.00675 2.09876 A5 1.56920 0.00494 0.00000 0.00808 0.00791 1.57712 A6 1.91423 -0.00401 0.00000 -0.01004 -0.00991 1.90432 A7 2.09728 -0.00187 0.00000 -0.00358 -0.00346 2.09382 A8 2.10134 -0.00139 0.00000 -0.00209 -0.00236 2.09898 A9 1.92044 -0.00249 0.00000 -0.00903 -0.00883 1.91161 A10 1.98964 0.00079 0.00000 0.01364 0.01363 2.00326 A11 1.59825 0.00418 0.00000 -0.00285 -0.00294 1.59531 A12 1.58470 0.00432 0.00000 -0.00279 -0.00296 1.58174 A13 1.52468 -0.00037 0.00000 -0.03412 -0.03421 1.49047 A14 1.78535 -0.00087 0.00000 0.02375 0.02424 1.80958 A15 1.73585 0.00805 0.00000 0.02602 0.02573 1.76158 A16 1.98052 0.00130 0.00000 0.01510 0.01528 1.99580 A17 2.12502 -0.00244 0.00000 -0.01266 -0.01215 2.11287 A18 2.11153 -0.00169 0.00000 -0.00936 -0.01022 2.10130 A19 2.09363 -0.00044 0.00000 -0.01612 -0.01636 2.07727 A20 2.10733 -0.00093 0.00000 0.01505 0.01493 2.12225 A21 2.06917 0.00112 0.00000 -0.00505 -0.00544 2.06373 A22 2.07087 0.00121 0.00000 -0.00630 -0.00657 2.06430 A23 2.10487 -0.00151 0.00000 0.01512 0.01481 2.11968 A24 2.09342 0.00000 0.00000 -0.01532 -0.01552 2.07790 A25 1.75871 0.00762 0.00000 0.01740 0.01694 1.77565 A26 1.55797 -0.00061 0.00000 -0.04447 -0.04453 1.51345 A27 1.77747 -0.00008 0.00000 0.02045 0.02081 1.79827 A28 2.11647 -0.00241 0.00000 -0.00835 -0.00804 2.10843 A29 2.10395 -0.00196 0.00000 -0.00492 -0.00540 2.09855 A30 1.97671 0.00116 0.00000 0.01526 0.01547 1.99218 D1 -2.69417 0.00557 0.00000 -0.01042 -0.01036 -2.70453 D2 -0.03401 -0.00008 0.00000 0.01217 0.01217 -0.02184 D3 1.76996 0.00297 0.00000 0.00133 0.00119 1.77115 D4 0.02571 0.00015 0.00000 -0.01044 -0.01045 0.01527 D5 2.68587 -0.00550 0.00000 0.01215 0.01208 2.69795 D6 -1.79335 -0.00245 0.00000 0.00130 0.00111 -1.79224 D7 1.80791 0.00274 0.00000 -0.01056 -0.01048 1.79743 D8 -1.81512 -0.00292 0.00000 0.01203 0.01205 -1.80307 D9 -0.01115 0.00013 0.00000 0.00119 0.00107 -0.01008 D10 -0.91768 -0.00039 0.00000 0.01388 0.01388 -0.90380 D11 1.06255 0.00083 0.00000 0.02298 0.02268 1.08523 D12 -3.04285 0.00176 0.00000 0.03117 0.03122 -3.01164 D13 -2.91334 -0.00119 0.00000 0.00162 0.00156 -2.91178 D14 -0.93312 0.00002 0.00000 0.01072 0.01036 -0.92275 D15 1.24467 0.00096 0.00000 0.01891 0.01890 1.26356 D16 1.22786 -0.00037 0.00000 0.00813 0.00781 1.23568 D17 -3.07510 0.00085 0.00000 0.01723 0.01662 -3.05848 D18 -0.89731 0.00178 0.00000 0.02541 0.02515 -0.87216 D19 0.91899 -0.00140 0.00000 -0.02653 -0.02627 0.89271 D20 -1.20558 0.00042 0.00000 -0.01018 -0.00998 -1.21557 D21 3.09443 -0.00063 0.00000 -0.01748 -0.01704 3.07739 D22 -1.22828 -0.00057 0.00000 -0.01887 -0.01885 -1.24714 D23 2.93033 0.00125 0.00000 -0.00252 -0.00256 2.92777 D24 0.94716 0.00020 0.00000 -0.00982 -0.00962 0.93754 D25 3.06464 -0.00163 0.00000 -0.03234 -0.03231 3.03232 D26 0.94007 0.00018 0.00000 -0.01599 -0.01602 0.92404 D27 -1.04310 -0.00086 0.00000 -0.02329 -0.02308 -1.06618 D28 -1.93791 0.00066 0.00000 0.03190 0.03150 -1.90640 D29 1.02830 -0.00093 0.00000 -0.00945 -0.01004 1.01827 D30 2.72633 -0.00348 0.00000 0.05874 0.05874 2.78507 D31 -0.59065 -0.00506 0.00000 0.01739 0.01720 -0.57345 D32 -0.00765 0.00457 0.00000 0.07574 0.07547 0.06782 D33 2.95856 0.00299 0.00000 0.03440 0.03393 2.99249 D34 -2.97194 0.00197 0.00000 0.04641 0.04674 -2.92520 D35 -0.00961 0.00007 0.00000 0.00363 0.00353 -0.00608 D36 -0.00332 0.00026 0.00000 0.00450 0.00441 0.00109 D37 2.95901 -0.00164 0.00000 -0.03828 -0.03880 2.92021 D38 -1.05012 0.00175 0.00000 0.01717 0.01760 -1.03252 D39 0.62103 0.00521 0.00000 -0.02720 -0.02701 0.59402 D40 -2.98357 -0.00267 0.00000 -0.01827 -0.01790 -3.00148 D41 1.90990 -0.00005 0.00000 -0.02519 -0.02499 1.88491 D42 -2.70213 0.00340 0.00000 -0.06956 -0.06960 -2.77173 D43 -0.02355 -0.00447 0.00000 -0.06062 -0.06049 -0.08404 Item Value Threshold Converged? Maximum Force 0.020693 0.000450 NO RMS Force 0.004375 0.000300 NO Maximum Displacement 0.145507 0.001800 NO RMS Displacement 0.046586 0.001200 NO Predicted change in Energy=-5.666810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411673 0.901296 -0.269203 2 1 0 1.848659 1.520954 0.506781 3 1 0 1.183866 1.417267 -1.194235 4 6 0 1.603020 -0.473307 -0.264165 5 1 0 1.538619 -1.032342 -1.190641 6 1 0 2.209637 -0.938375 0.506581 7 6 0 -0.632772 1.357752 0.505417 8 1 0 -0.242326 1.047948 1.467754 9 1 0 -0.719733 2.432998 0.382702 10 6 0 -1.401547 0.501079 -0.262333 11 1 0 -2.046722 0.918483 -1.034227 12 6 0 -1.187332 -0.886936 -0.254155 13 1 0 -1.674125 -1.488572 -1.020316 14 6 0 -0.190790 -1.459800 0.518630 15 1 0 0.074875 -1.040062 1.482369 16 1 0 0.044367 -2.515001 0.413561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084935 0.000000 3 H 1.083423 1.829250 0.000000 4 C 1.387866 2.152155 2.148253 0.000000 5 H 2.145721 3.081669 2.475167 1.083986 0.000000 6 H 2.150111 2.485679 3.081238 1.085505 1.827473 7 C 2.233415 2.486792 2.488480 2.990619 3.647479 8 H 2.402965 2.349345 3.042467 2.952806 3.816600 9 H 2.704438 2.728344 2.672476 3.776272 4.425398 10 C 2.841554 3.492209 2.896930 3.158616 3.443503 11 H 3.542041 4.232218 3.272780 3.981293 4.084710 12 C 3.154810 3.948949 3.437395 2.820861 2.885994 13 H 3.974643 4.878450 4.079493 3.513148 3.249443 14 C 2.960294 3.611701 3.619544 2.191732 2.468842 15 H 2.936649 3.264488 3.799018 2.388896 3.047555 16 H 3.742563 4.421887 4.398431 2.656544 2.646607 6 7 8 9 10 6 H 0.000000 7 C 3.653969 0.000000 8 H 3.298705 1.083752 0.000000 9 H 4.467965 1.085714 1.823079 0.000000 10 C 3.962816 1.383599 2.153152 2.147848 0.000000 11 H 4.892709 2.136052 3.087477 2.462182 1.089173 12 C 3.481489 2.433745 2.757134 3.412653 1.404471 13 H 4.209245 3.393205 3.830728 4.272942 2.146519 14 C 2.456436 2.852038 2.681845 3.930920 2.433286 15 H 2.349407 2.684159 2.112017 3.728648 2.756615 16 H 2.680074 3.932578 3.726677 5.006745 3.412365 11 12 13 14 15 11 H 0.000000 12 C 2.146300 0.000000 13 H 2.435762 1.089006 0.000000 14 C 3.392946 1.385087 2.137631 0.000000 15 H 3.830187 2.152239 3.086032 1.084228 0.000000 16 H 4.272886 2.147911 2.462270 1.086181 1.821738 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 -1.500546 -0.763849 -0.237272 2 1 0 -1.977562 -1.336127 0.551422 3 1 0 -1.343251 -1.302584 -1.164002 4 6 0 -1.559791 0.622751 -0.236002 5 1 0 -1.462643 1.169699 -1.166826 6 1 0 -2.102306 1.146411 0.544882 7 6 0 0.507498 -1.410545 0.496000 8 1 0 0.169500 -1.061373 1.464687 9 1 0 0.488831 -2.489622 0.377603 10 6 0 1.337493 -0.633976 -0.292921 11 1 0 1.922900 -1.113876 -1.076050 12 6 0 1.256837 0.768169 -0.288099 13 1 0 1.781918 1.317789 -1.067934 14 6 0 0.336591 1.436360 0.502555 15 1 0 0.053241 1.047421 1.474146 16 1 0 0.200884 2.508800 0.396510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3626292 3.6019764 2.3297197 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8729038484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998820 0.002071 -0.009026 0.047682 Ang= 5.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543702355 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0101 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 -0.005621153 0.006854906 0.001857607 2 1 0.002677469 -0.000127615 -0.000298177 3 1 0.002378800 -0.000156685 -0.000952650 4 6 -0.003090004 -0.007751505 0.001696019 5 1 0.002122929 0.000914659 -0.000830298 6 1 0.002317894 0.001022094 -0.000353206 7 6 0.007962458 0.000764593 -0.001484560 8 1 -0.001540129 -0.000177097 0.000804887 9 1 -0.001457779 0.001020790 0.000356133 10 6 -0.004885029 -0.006084334 -0.000143663 11 1 0.000622118 0.000085842 -0.000190747 12 6 -0.006700652 0.004147550 -0.000135533 13 1 0.000605769 0.000098454 -0.000238800 14 6 0.007350793 0.000938837 -0.001196299 15 1 -0.001456671 -0.000303296 0.000679311 16 1 -0.001286812 -0.001247193 0.000429976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962458 RMS 0.003027057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005562237 RMS 0.001292212 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04275 0.00182 0.00579 0.01265 0.01467 Eigenvalues --- 0.01636 0.01963 0.02483 0.03153 0.03236 Eigenvalues --- 0.03338 0.03457 0.04252 0.04806 0.05407 Eigenvalues --- 0.05497 0.05525 0.05695 0.06176 0.06325 Eigenvalues --- 0.06590 0.07450 0.07637 0.11878 0.11999 Eigenvalues --- 0.13282 0.16870 0.17531 0.35160 0.35322 Eigenvalues --- 0.35603 0.36066 0.36209 0.36605 0.36680 Eigenvalues --- 0.36903 0.37107 0.37263 0.37656 0.45786 Eigenvalues --- 0.46356 0.50620 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D31 1 -0.57271 -0.56609 -0.19889 0.19643 -0.17739 D39 D30 D42 R3 A26 1 0.17687 -0.15517 0.15499 0.12158 0.11515 RFO step: Lambda0=6.350286313D-04 Lambda=-9.15643244D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02572187 RMS(Int)= 0.00017239 Iteration 2 RMS(Cart)= 0.00016900 RMS(Int)= 0.00009286 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05023 0.00079 0.00000 0.00245 0.00245 2.05268 R2 2.04737 0.00024 0.00000 0.00133 0.00133 2.04870 R3 2.62269 0.00556 0.00000 -0.00360 -0.00353 2.61916 R4 4.22054 -0.00042 0.00000 0.06558 0.06558 4.28612 R5 2.04844 0.00011 0.00000 0.00009 0.00009 2.04852 R6 2.05131 0.00061 0.00000 0.00114 0.00114 2.05245 R7 4.14177 0.00033 0.00000 0.13110 0.13115 4.27292 R8 2.04799 0.00021 0.00000 0.00027 0.00027 2.04827 R9 2.05170 0.00109 0.00000 0.00289 0.00289 2.05459 R10 2.61462 0.00456 0.00000 -0.00118 -0.00115 2.61347 R11 2.05824 -0.00020 0.00000 -0.00026 -0.00026 2.05798 R12 2.65407 -0.00342 0.00000 0.00444 0.00437 2.65844 R13 2.05792 -0.00016 0.00000 0.00013 0.00013 2.05805 R14 2.61744 0.00447 0.00000 -0.00466 -0.00477 2.61266 R15 2.04889 0.00013 0.00000 -0.00083 -0.00083 2.04806 R16 2.05258 0.00089 0.00000 0.00193 0.00193 2.05452 A1 2.00794 0.00026 0.00000 0.00282 0.00264 2.01059 A2 2.10315 -0.00050 0.00000 -0.00904 -0.00921 2.09394 A3 1.57470 0.00162 0.00000 0.01030 0.01041 1.58511 A4 2.09876 -0.00056 0.00000 -0.00325 -0.00323 2.09553 A5 1.57712 0.00161 0.00000 0.01374 0.01371 1.59083 A6 1.90432 -0.00105 0.00000 0.00073 0.00070 1.90502 A7 2.09382 -0.00059 0.00000 0.00213 0.00211 2.09593 A8 2.09898 -0.00062 0.00000 -0.00310 -0.00315 2.09583 A9 1.91161 -0.00059 0.00000 -0.00685 -0.00686 1.90475 A10 2.00326 0.00031 0.00000 0.00654 0.00652 2.00978 A11 1.59531 0.00138 0.00000 -0.00320 -0.00315 1.59216 A12 1.58174 0.00143 0.00000 -0.00136 -0.00144 1.58030 A13 1.49047 -0.00011 0.00000 -0.01087 -0.01089 1.47959 A14 1.80958 -0.00005 0.00000 0.01535 0.01550 1.82508 A15 1.76158 0.00260 0.00000 0.01818 0.01813 1.77971 A16 1.99580 0.00031 0.00000 0.00345 0.00343 1.99924 A17 2.11287 -0.00071 0.00000 -0.00642 -0.00632 2.10655 A18 2.10130 -0.00065 0.00000 -0.00674 -0.00715 2.09415 A19 2.07727 -0.00004 0.00000 -0.00627 -0.00639 2.07088 A20 2.12225 -0.00039 0.00000 0.00677 0.00679 2.12905 A21 2.06373 0.00030 0.00000 -0.00528 -0.00547 2.05827 A22 2.06430 0.00035 0.00000 -0.00591 -0.00594 2.05836 A23 2.11968 -0.00061 0.00000 0.00902 0.00894 2.12861 A24 2.07790 0.00011 0.00000 -0.00679 -0.00683 2.07107 A25 1.77565 0.00235 0.00000 0.00563 0.00545 1.78110 A26 1.51345 -0.00023 0.00000 -0.02930 -0.02927 1.48417 A27 1.79827 0.00033 0.00000 0.01716 0.01723 1.81550 A28 2.10843 -0.00070 0.00000 -0.00227 -0.00229 2.10614 A29 2.09855 -0.00073 0.00000 -0.00214 -0.00226 2.09629 A30 1.99218 0.00032 0.00000 0.00668 0.00682 1.99900 D1 -2.70453 0.00214 0.00000 0.00749 0.00746 -2.69707 D2 -0.02184 0.00000 0.00000 0.02299 0.02296 0.00112 D3 1.77115 0.00110 0.00000 0.01510 0.01500 1.78616 D4 0.01527 0.00001 0.00000 -0.01775 -0.01774 -0.00247 D5 2.69795 -0.00213 0.00000 -0.00225 -0.00223 2.69572 D6 -1.79224 -0.00104 0.00000 -0.01014 -0.01019 -1.80243 D7 1.79743 0.00106 0.00000 -0.00160 -0.00164 1.79579 D8 -1.80307 -0.00108 0.00000 0.01390 0.01387 -1.78920 D9 -0.01008 0.00001 0.00000 0.00601 0.00591 -0.00417 D10 -0.90380 -0.00005 0.00000 0.00671 0.00672 -0.89707 D11 1.08523 0.00025 0.00000 0.00807 0.00796 1.09319 D12 -3.01164 0.00064 0.00000 0.01479 0.01483 -2.99681 D13 -2.91178 -0.00033 0.00000 0.00370 0.00366 -2.90812 D14 -0.92275 -0.00003 0.00000 0.00505 0.00490 -0.91785 D15 1.26356 0.00035 0.00000 0.01177 0.01176 1.27533 D16 1.23568 -0.00015 0.00000 0.00135 0.00125 1.23693 D17 -3.05848 0.00014 0.00000 0.00271 0.00249 -3.05599 D18 -0.87216 0.00053 0.00000 0.00943 0.00935 -0.86281 D19 0.89271 -0.00045 0.00000 -0.02098 -0.02095 0.87177 D20 -1.21557 0.00018 0.00000 -0.01289 -0.01291 -1.22848 D21 3.07739 -0.00011 0.00000 -0.01377 -0.01365 3.06375 D22 -1.24714 -0.00026 0.00000 -0.02015 -0.02017 -1.26731 D23 2.92777 0.00037 0.00000 -0.01206 -0.01213 2.91563 D24 0.93754 0.00008 0.00000 -0.01294 -0.01287 0.92467 D25 3.03232 -0.00065 0.00000 -0.02657 -0.02658 3.00574 D26 0.92404 -0.00002 0.00000 -0.01849 -0.01855 0.90550 D27 -1.06618 -0.00031 0.00000 -0.01937 -0.01928 -1.08547 D28 -1.90640 0.00011 0.00000 0.01950 0.01937 -1.88704 D29 1.01827 -0.00054 0.00000 -0.00687 -0.00705 1.01121 D30 2.78507 -0.00119 0.00000 0.02268 0.02270 2.80777 D31 -0.57345 -0.00184 0.00000 -0.00368 -0.00372 -0.57717 D32 0.06782 0.00162 0.00000 0.04864 0.04852 0.11634 D33 2.99249 0.00097 0.00000 0.02228 0.02210 3.01459 D34 -2.92520 0.00077 0.00000 0.02728 0.02729 -2.89791 D35 -0.00608 0.00004 0.00000 0.00747 0.00739 0.00131 D36 0.00109 0.00008 0.00000 0.00098 0.00093 0.00201 D37 2.92021 -0.00065 0.00000 -0.01883 -0.01897 2.90124 D38 -1.03252 0.00085 0.00000 0.01455 0.01462 -1.01790 D39 0.59402 0.00184 0.00000 -0.01741 -0.01737 0.57665 D40 -3.00148 -0.00091 0.00000 -0.00993 -0.00984 -3.01132 D41 1.88491 0.00015 0.00000 -0.00528 -0.00528 1.87963 D42 -2.77173 0.00114 0.00000 -0.03724 -0.03728 -2.80901 D43 -0.08404 -0.00162 0.00000 -0.02976 -0.02975 -0.11379 Item Value Threshold Converged? Maximum Force 0.005562 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.087645 0.001800 NO RMS Displacement 0.025721 0.001200 NO Predicted change in Energy=-1.462886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438408 0.910809 -0.276086 2 1 0 1.879254 1.527433 0.501942 3 1 0 1.224963 1.424457 -1.206644 4 6 0 1.639959 -0.460443 -0.270266 5 1 0 1.582300 -1.022147 -1.195624 6 1 0 2.237400 -0.919567 0.511979 7 6 0 -0.643995 1.360057 0.502463 8 1 0 -0.244165 1.052426 1.461801 9 1 0 -0.754658 2.435030 0.382950 10 6 0 -1.422789 0.497443 -0.247231 11 1 0 -2.059401 0.912778 -1.027116 12 6 0 -1.213250 -0.893625 -0.238972 13 1 0 -1.696331 -1.486964 -1.013998 14 6 0 -0.217345 -1.479209 0.520464 15 1 0 0.071033 -1.055612 1.475450 16 1 0 -0.002013 -2.539484 0.413407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086231 0.000000 3 H 1.084127 1.832476 0.000000 4 C 1.385998 2.145977 2.145198 0.000000 5 H 2.145362 3.077381 2.472586 1.084032 0.000000 6 H 2.147024 2.473091 3.077847 1.086111 1.831827 7 C 2.268119 2.528794 2.533416 3.021221 3.676246 8 H 2.423088 2.378206 3.068769 2.973004 3.834285 9 H 2.750839 2.788437 2.732575 3.813744 4.461540 10 C 2.891047 3.539156 2.964864 3.209128 3.498452 11 H 3.577530 4.269522 3.328827 4.017938 4.127265 12 C 3.207593 3.996755 3.500682 2.886075 2.957499 13 H 4.015024 4.916245 4.128855 3.568994 3.316393 14 C 3.014663 3.665510 3.673476 2.261132 2.528356 15 H 2.967222 3.299924 3.830917 2.421421 3.069151 16 H 3.801938 4.481832 4.454533 2.736036 2.720540 6 7 8 9 10 6 H 0.000000 7 C 3.674127 0.000000 8 H 3.308940 1.083896 0.000000 9 H 4.496930 1.087243 1.826504 0.000000 10 C 3.997662 1.382991 2.148942 2.144241 0.000000 11 H 4.918211 2.131442 3.083714 2.451100 1.089036 12 C 3.531513 2.439848 2.760230 3.417168 1.406785 13 H 4.257321 3.393021 3.832346 4.268518 2.144907 14 C 2.517745 2.871199 2.701113 3.953338 2.439181 15 H 2.374854 2.700634 2.131516 3.749653 2.758825 16 H 2.765649 3.953035 3.749612 5.031221 3.417305 11 12 13 14 15 11 H 0.000000 12 C 2.144816 0.000000 13 H 2.427088 1.089075 0.000000 14 C 3.392606 1.382562 2.131205 0.000000 15 H 3.830946 2.148224 3.083341 1.083788 0.000000 16 H 4.269200 2.145121 2.452753 1.087204 1.826239 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 -1.564201 -0.706330 -0.227789 2 1 0 -2.060514 -1.252135 0.569499 3 1 0 -1.453083 -1.249598 -1.159370 4 6 0 -1.575261 0.679622 -0.229287 5 1 0 -1.470545 1.222926 -1.161479 6 1 0 -2.078755 1.220887 0.566429 7 6 0 0.460538 -1.433441 0.490616 8 1 0 0.137525 -1.068430 1.458738 9 1 0 0.418677 -2.514062 0.378359 10 6 0 1.326107 -0.690318 -0.291192 11 1 0 1.874469 -1.193586 -1.086189 12 6 0 1.309937 0.716374 -0.290203 13 1 0 1.844962 1.233323 -1.085562 14 6 0 0.428595 1.437579 0.493747 15 1 0 0.115374 1.062969 1.461299 16 1 0 0.357592 2.516786 0.382923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3413290 3.4807484 2.2677287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2833642111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.001510 -0.003954 0.021030 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543869079 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0102 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 -0.000313706 0.000856367 0.000209827 2 1 0.000200904 0.000043427 -0.000108319 3 1 0.000321096 0.000013540 -0.000045946 4 6 -0.000529731 -0.000917954 0.000343260 5 1 0.000379409 0.000107924 -0.000176438 6 1 0.000451794 0.000198568 -0.000095580 7 6 0.000559109 0.000093551 -0.000187881 8 1 -0.000156553 0.000069490 0.000149049 9 1 0.000055494 0.000053654 0.000101281 10 6 -0.000402577 -0.000512311 -0.000210065 11 1 -0.000130109 -0.000001438 0.000071464 12 6 -0.000971837 0.000409099 -0.000430873 13 1 -0.000159513 -0.000025444 0.000111953 14 6 0.001114333 -0.000176843 -0.000175020 15 1 -0.000154219 -0.000097165 0.000267663 16 1 -0.000263894 -0.000114466 0.000175626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114333 RMS 0.000367678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996648 RMS 0.000209167 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03956 0.00188 0.00610 0.01257 0.01469 Eigenvalues --- 0.01732 0.01963 0.02482 0.03127 0.03240 Eigenvalues --- 0.03314 0.03444 0.04142 0.04797 0.05406 Eigenvalues --- 0.05495 0.05522 0.05698 0.06106 0.06316 Eigenvalues --- 0.06492 0.07410 0.07635 0.11869 0.11980 Eigenvalues --- 0.13269 0.16785 0.17523 0.35154 0.35321 Eigenvalues --- 0.35595 0.36055 0.36209 0.36591 0.36680 Eigenvalues --- 0.36879 0.37094 0.37243 0.37572 0.45755 Eigenvalues --- 0.46341 0.50582 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D31 1 0.57897 0.57205 -0.19553 0.19382 0.17931 D39 D30 D42 A13 R3 1 -0.16965 0.14556 -0.13903 -0.11959 -0.11701 RFO step: Lambda0=5.345947828D-06 Lambda=-3.29197509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564743 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 0.00003 0.00000 0.00009 0.00009 2.05277 R2 2.04870 -0.00002 0.00000 0.00008 0.00008 2.04878 R3 2.61916 0.00078 0.00000 0.00018 0.00018 2.61934 R4 4.28612 0.00009 0.00000 0.00989 0.00989 4.29602 R5 2.04852 0.00007 0.00000 0.00031 0.00031 2.04883 R6 2.05245 0.00010 0.00000 0.00033 0.00033 2.05278 R7 4.27292 0.00036 0.00000 0.01578 0.01578 4.28870 R8 2.04827 0.00005 0.00000 0.00018 0.00018 2.04844 R9 2.05459 0.00004 0.00000 0.00011 0.00011 2.05470 R10 2.61347 0.00066 0.00000 0.00009 0.00009 2.61356 R11 2.05798 0.00002 0.00000 0.00010 0.00010 2.05808 R12 2.65844 -0.00019 0.00000 0.00073 0.00073 2.65917 R13 2.05805 0.00001 0.00000 0.00001 0.00001 2.05807 R14 2.61266 0.00100 0.00000 0.00094 0.00093 2.61360 R15 2.04806 0.00016 0.00000 0.00044 0.00044 2.04850 R16 2.05452 0.00004 0.00000 0.00017 0.00017 2.05469 A1 2.01059 -0.00003 0.00000 -0.00044 -0.00044 2.01015 A2 2.09394 -0.00002 0.00000 -0.00020 -0.00021 2.09373 A3 1.58511 0.00016 0.00000 -0.00035 -0.00035 1.58476 A4 2.09553 -0.00003 0.00000 0.00016 0.00016 2.09569 A5 1.59083 0.00018 0.00000 0.00228 0.00228 1.59311 A6 1.90502 -0.00014 0.00000 -0.00079 -0.00080 1.90422 A7 2.09593 -0.00009 0.00000 -0.00044 -0.00044 2.09549 A8 2.09583 -0.00012 0.00000 -0.00222 -0.00222 2.09361 A9 1.90475 -0.00006 0.00000 0.00021 0.00021 1.90496 A10 2.00978 0.00005 0.00000 0.00040 0.00039 2.01018 A11 1.59216 0.00024 0.00000 0.00190 0.00190 1.59407 A12 1.58030 0.00024 0.00000 0.00343 0.00344 1.58374 A13 1.47959 -0.00012 0.00000 -0.00265 -0.00265 1.47694 A14 1.82508 -0.00015 0.00000 -0.00033 -0.00033 1.82475 A15 1.77971 0.00048 0.00000 0.00343 0.00343 1.78314 A16 1.99924 -0.00003 0.00000 -0.00067 -0.00067 1.99856 A17 2.10655 -0.00004 0.00000 -0.00052 -0.00051 2.10604 A18 2.09415 -0.00004 0.00000 0.00076 0.00075 2.09490 A19 2.07088 0.00006 0.00000 0.00008 0.00007 2.07096 A20 2.12905 -0.00006 0.00000 0.00106 0.00106 2.13011 A21 2.05827 0.00000 0.00000 -0.00052 -0.00052 2.05774 A22 2.05836 0.00005 0.00000 -0.00046 -0.00046 2.05790 A23 2.12861 -0.00020 0.00000 0.00116 0.00115 2.12977 A24 2.07107 0.00014 0.00000 0.00004 0.00004 2.07111 A25 1.78110 0.00038 0.00000 0.00309 0.00307 1.78418 A26 1.48417 -0.00012 0.00000 -0.00442 -0.00442 1.47975 A27 1.81550 0.00018 0.00000 0.00626 0.00627 1.82177 A28 2.10614 -0.00006 0.00000 -0.00042 -0.00042 2.10572 A29 2.09629 -0.00014 0.00000 -0.00156 -0.00158 2.09471 A30 1.99900 0.00000 0.00000 -0.00027 -0.00026 1.99873 D1 -2.69707 0.00029 0.00000 0.00459 0.00459 -2.69248 D2 0.00112 -0.00012 0.00000 -0.00109 -0.00109 0.00003 D3 1.78616 0.00008 0.00000 0.00228 0.00228 1.78843 D4 -0.00247 0.00007 0.00000 0.00325 0.00325 0.00078 D5 2.69572 -0.00034 0.00000 -0.00243 -0.00243 2.69329 D6 -1.80243 -0.00014 0.00000 0.00094 0.00094 -1.80149 D7 1.79579 0.00019 0.00000 0.00566 0.00566 1.80145 D8 -1.78920 -0.00022 0.00000 -0.00002 -0.00002 -1.78922 D9 -0.00417 -0.00003 0.00000 0.00335 0.00335 -0.00082 D10 -0.89707 -0.00001 0.00000 -0.00061 -0.00062 -0.89769 D11 1.09319 -0.00008 0.00000 -0.00196 -0.00196 1.09123 D12 -2.99681 0.00004 0.00000 0.00036 0.00036 -2.99645 D13 -2.90812 0.00001 0.00000 -0.00022 -0.00022 -2.90834 D14 -0.91785 -0.00006 0.00000 -0.00157 -0.00157 -0.91942 D15 1.27533 0.00006 0.00000 0.00075 0.00075 1.27608 D16 1.23693 0.00001 0.00000 -0.00117 -0.00118 1.23575 D17 -3.05599 -0.00006 0.00000 -0.00252 -0.00252 -3.05851 D18 -0.86281 0.00006 0.00000 -0.00020 -0.00020 -0.86301 D19 0.87177 -0.00007 0.00000 -0.00667 -0.00667 0.86509 D20 -1.22848 0.00000 0.00000 -0.00544 -0.00544 -1.23392 D21 3.06375 0.00003 0.00000 -0.00423 -0.00422 3.05953 D22 -1.26731 -0.00006 0.00000 -0.00705 -0.00706 -1.27437 D23 2.91563 0.00001 0.00000 -0.00583 -0.00583 2.90980 D24 0.92467 0.00004 0.00000 -0.00462 -0.00461 0.92006 D25 3.00574 -0.00012 0.00000 -0.00759 -0.00760 2.99814 D26 0.90550 -0.00004 0.00000 -0.00637 -0.00637 0.89913 D27 -1.08547 -0.00002 0.00000 -0.00516 -0.00515 -1.09061 D28 -1.88704 -0.00010 0.00000 -0.00397 -0.00397 -1.89101 D29 1.01121 -0.00010 0.00000 -0.00110 -0.00111 1.01011 D30 2.80777 -0.00024 0.00000 -0.00276 -0.00276 2.80501 D31 -0.57717 -0.00024 0.00000 0.00011 0.00010 -0.57707 D32 0.11634 0.00005 0.00000 -0.00149 -0.00149 0.11485 D33 3.01459 0.00005 0.00000 0.00138 0.00137 3.01596 D34 -2.89791 -0.00003 0.00000 -0.00433 -0.00432 -2.90224 D35 0.00131 -0.00002 0.00000 -0.00080 -0.00080 0.00051 D36 0.00201 -0.00002 0.00000 -0.00140 -0.00140 0.00061 D37 2.90124 -0.00001 0.00000 0.00212 0.00212 2.90336 D38 -1.01790 0.00022 0.00000 0.00517 0.00517 -1.01273 D39 0.57665 0.00030 0.00000 0.00168 0.00168 0.57833 D40 -3.01132 -0.00021 0.00000 -0.00419 -0.00418 -3.01550 D41 1.87963 0.00022 0.00000 0.00865 0.00865 1.88828 D42 -2.80901 0.00029 0.00000 0.00516 0.00516 -2.80385 D43 -0.11379 -0.00021 0.00000 -0.00071 -0.00070 -0.11449 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.023759 0.001800 NO RMS Displacement 0.005646 0.001200 NO Predicted change in Energy=-1.380375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443221 0.912537 -0.277077 2 1 0 1.882079 1.530506 0.501072 3 1 0 1.232295 1.425044 -1.208889 4 6 0 1.646088 -0.458606 -0.268963 5 1 0 1.594873 -1.020711 -1.194646 6 1 0 2.243755 -0.913849 0.515617 7 6 0 -0.645395 1.360258 0.500977 8 1 0 -0.243596 1.052796 1.459652 9 1 0 -0.756468 2.435341 0.382311 10 6 0 -1.426040 0.497131 -0.246284 11 1 0 -2.066419 0.912149 -1.023326 12 6 0 -1.217794 -0.894524 -0.238303 13 1 0 -1.706793 -1.487572 -1.009842 14 6 0 -0.220179 -1.482538 0.517904 15 1 0 0.070765 -1.060397 1.473022 16 1 0 -0.011021 -2.544185 0.411296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086277 0.000000 3 H 1.084170 1.832295 0.000000 4 C 1.386093 2.145975 2.145419 0.000000 5 H 2.145316 3.076793 2.472526 1.084194 0.000000 6 H 2.145904 2.471010 3.076912 1.086286 1.832340 7 C 2.273354 2.533201 2.540385 3.025222 3.682792 8 H 2.425129 2.380248 3.072122 2.973778 3.837278 9 H 2.755423 2.791910 2.740036 3.817246 4.467651 10 C 2.899340 3.545428 2.975631 3.217440 3.511289 11 H 3.588100 4.277475 3.343503 4.028740 4.143713 12 C 3.216826 4.004579 3.510750 2.897031 2.973484 13 H 4.027412 4.926627 4.142606 3.584618 3.339626 14 C 3.022462 3.673990 3.680425 2.269483 2.537819 15 H 2.973037 3.307313 3.836563 2.424523 3.072611 16 H 3.812821 4.493884 4.463812 2.749256 2.734761 6 7 8 9 10 6 H 0.000000 7 C 3.676814 0.000000 8 H 3.308445 1.083989 0.000000 9 H 4.498465 1.087301 1.826235 0.000000 10 C 4.004842 1.383038 2.148757 2.144789 0.000000 11 H 4.927496 2.131575 3.083447 2.451919 1.089091 12 C 3.542752 2.440946 2.761189 3.418477 1.407172 13 H 4.273525 3.394006 3.833120 4.269714 2.144968 14 C 2.528712 2.874471 2.704691 3.956737 2.440732 15 H 2.379073 2.705056 2.136489 3.754218 2.760858 16 H 2.784402 3.956659 3.753853 5.035099 3.418230 11 12 13 14 15 11 H 0.000000 12 C 2.144876 0.000000 13 H 2.426555 1.089081 0.000000 14 C 3.393894 1.383056 2.131679 0.000000 15 H 3.832786 2.148612 3.083311 1.084021 0.000000 16 H 4.269549 2.144682 2.451878 1.087294 1.826357 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 -1.573430 -0.698579 -0.227650 2 1 0 -2.070835 -1.242856 0.570065 3 1 0 -1.468055 -1.241344 -1.160242 4 6 0 -1.577833 0.687507 -0.227341 5 1 0 -1.476624 1.231168 -1.159900 6 1 0 -2.078702 1.228141 0.570696 7 6 0 0.453690 -1.436329 0.489738 8 1 0 0.131055 -1.069002 1.457215 9 1 0 0.406053 -2.516900 0.378742 10 6 0 1.325234 -0.698195 -0.290239 11 1 0 1.874347 -1.205092 -1.082482 12 6 0 1.318438 0.708961 -0.290107 13 1 0 1.862092 1.221432 -1.082516 14 6 0 0.440005 1.438109 0.490626 15 1 0 0.122612 1.067469 1.458608 16 1 0 0.381441 2.518138 0.379652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392756 3.4613696 2.2570995 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0145127715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000254 -0.000250 0.002825 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543884885 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0103 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 -0.000004891 0.000070606 0.000032602 2 1 -0.000009433 0.000018876 -0.000008898 3 1 0.000039233 -0.000007048 -0.000008472 4 6 -0.000051399 -0.000025076 0.000080181 5 1 0.000046305 0.000018612 0.000001611 6 1 0.000070334 0.000003571 -0.000054175 7 6 0.000060530 -0.000059461 -0.000017037 8 1 -0.000020466 0.000010063 0.000004119 9 1 0.000032189 -0.000002967 0.000002423 10 6 -0.000041049 -0.000033671 -0.000062998 11 1 -0.000020894 0.000010334 0.000027990 12 6 -0.000131052 0.000052635 -0.000015146 13 1 -0.000020104 -0.000009367 0.000026238 14 6 0.000071352 -0.000010253 -0.000069103 15 1 -0.000003554 -0.000026791 -0.000004743 16 1 -0.000017101 -0.000010061 0.000065409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131052 RMS 0.000041404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116940 RMS 0.000031285 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03907 0.00255 0.00617 0.01293 0.01468 Eigenvalues --- 0.01730 0.01954 0.02478 0.03057 0.03228 Eigenvalues --- 0.03260 0.03380 0.04070 0.04784 0.05406 Eigenvalues --- 0.05458 0.05511 0.05697 0.06020 0.06321 Eigenvalues --- 0.06431 0.07414 0.07634 0.11870 0.11968 Eigenvalues --- 0.13269 0.16602 0.17521 0.35149 0.35321 Eigenvalues --- 0.35580 0.36051 0.36209 0.36574 0.36680 Eigenvalues --- 0.36859 0.37090 0.37233 0.37556 0.45713 Eigenvalues --- 0.46337 0.50579 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D31 1 0.57662 0.57055 -0.20177 0.19176 0.17945 D39 D30 D42 A13 R3 1 -0.16953 0.14581 -0.14260 -0.12066 -0.11682 RFO step: Lambda0=2.350701335D-08 Lambda=-1.38800603D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133048 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05277 0.00000 0.00000 0.00002 0.00002 2.05279 R2 2.04878 0.00000 0.00000 0.00004 0.00004 2.04883 R3 2.61934 0.00004 0.00000 -0.00005 -0.00005 2.61928 R4 4.29602 -0.00001 0.00000 -0.00194 -0.00194 4.29408 R5 2.04883 -0.00001 0.00000 -0.00003 -0.00003 2.04880 R6 2.05278 0.00000 0.00000 -0.00002 -0.00002 2.05277 R7 4.28870 0.00008 0.00000 0.00479 0.00479 4.29349 R8 2.04844 -0.00001 0.00000 0.00001 0.00001 2.04845 R9 2.05470 -0.00001 0.00000 0.00000 0.00000 2.05470 R10 2.61356 0.00005 0.00000 0.00011 0.00011 2.61368 R11 2.05808 0.00000 0.00000 -0.00003 -0.00003 2.05805 R12 2.65917 -0.00004 0.00000 0.00008 0.00008 2.65925 R13 2.05807 0.00000 0.00000 -0.00001 -0.00001 2.05806 R14 2.61360 0.00010 0.00000 0.00000 0.00000 2.61359 R15 2.04850 -0.00002 0.00000 -0.00007 -0.00007 2.04843 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.01015 -0.00001 0.00000 -0.00021 -0.00021 2.00993 A2 2.09373 0.00001 0.00000 0.00009 0.00009 2.09383 A3 1.58476 0.00001 0.00000 -0.00015 -0.00015 1.58462 A4 2.09569 0.00000 0.00000 -0.00039 -0.00039 2.09530 A5 1.59311 0.00003 0.00000 0.00114 0.00114 1.59425 A6 1.90422 -0.00002 0.00000 0.00019 0.00019 1.90441 A7 2.09549 -0.00001 0.00000 -0.00008 -0.00008 2.09541 A8 2.09361 0.00000 0.00000 0.00033 0.00033 2.09394 A9 1.90496 -0.00002 0.00000 -0.00044 -0.00044 1.90452 A10 2.01018 -0.00001 0.00000 -0.00023 -0.00023 2.00995 A11 1.59407 0.00004 0.00000 -0.00019 -0.00019 1.59387 A12 1.58374 0.00004 0.00000 0.00057 0.00057 1.58431 A13 1.47694 -0.00004 0.00000 0.00039 0.00039 1.47733 A14 1.82475 -0.00006 0.00000 -0.00078 -0.00078 1.82397 A15 1.78314 0.00012 0.00000 0.00149 0.00149 1.78463 A16 1.99856 0.00000 0.00000 -0.00025 -0.00025 1.99831 A17 2.10604 0.00001 0.00000 -0.00031 -0.00031 2.10573 A18 2.09490 -0.00002 0.00000 0.00003 0.00003 2.09493 A19 2.07096 0.00001 0.00000 0.00015 0.00015 2.07110 A20 2.13011 -0.00004 0.00000 -0.00027 -0.00027 2.12984 A21 2.05774 0.00003 0.00000 0.00028 0.00028 2.05802 A22 2.05790 0.00002 0.00000 0.00011 0.00011 2.05801 A23 2.12977 -0.00004 0.00000 0.00015 0.00015 2.12991 A24 2.07111 0.00002 0.00000 -0.00005 -0.00005 2.07106 A25 1.78418 0.00009 0.00000 0.00048 0.00047 1.78465 A26 1.47975 -0.00006 0.00000 -0.00207 -0.00207 1.47769 A27 1.82177 0.00002 0.00000 0.00134 0.00134 1.82311 A28 2.10572 0.00000 0.00000 0.00010 0.00010 2.10582 A29 2.09471 -0.00001 0.00000 0.00028 0.00028 2.09499 A30 1.99873 -0.00001 0.00000 -0.00036 -0.00036 1.99838 D1 -2.69248 0.00002 0.00000 0.00046 0.00046 -2.69202 D2 0.00003 -0.00004 0.00000 0.00047 0.00047 0.00050 D3 1.78843 -0.00001 0.00000 0.00104 0.00104 1.78948 D4 0.00078 0.00001 0.00000 -0.00089 -0.00089 -0.00011 D5 2.69329 -0.00005 0.00000 -0.00089 -0.00089 2.69240 D6 -1.80149 -0.00002 0.00000 -0.00031 -0.00031 -1.80181 D7 1.80145 0.00002 0.00000 0.00047 0.00047 1.80193 D8 -1.78922 -0.00003 0.00000 0.00048 0.00048 -1.78875 D9 -0.00082 0.00000 0.00000 0.00105 0.00105 0.00023 D10 -0.89769 -0.00001 0.00000 -0.00101 -0.00101 -0.89870 D11 1.09123 -0.00002 0.00000 -0.00118 -0.00118 1.09005 D12 -2.99645 -0.00001 0.00000 -0.00080 -0.00080 -2.99725 D13 -2.90834 0.00000 0.00000 -0.00083 -0.00082 -2.90917 D14 -0.91942 -0.00001 0.00000 -0.00100 -0.00100 -0.92042 D15 1.27608 0.00000 0.00000 -0.00061 -0.00061 1.27547 D16 1.23575 0.00000 0.00000 -0.00093 -0.00093 1.23482 D17 -3.05851 -0.00001 0.00000 -0.00110 -0.00110 -3.05961 D18 -0.86301 0.00000 0.00000 -0.00071 -0.00071 -0.86372 D19 0.86509 -0.00001 0.00000 -0.00168 -0.00168 0.86341 D20 -1.23392 0.00000 0.00000 -0.00138 -0.00138 -1.23530 D21 3.05953 0.00002 0.00000 -0.00053 -0.00053 3.05899 D22 -1.27437 -0.00002 0.00000 -0.00140 -0.00140 -1.27577 D23 2.90980 -0.00001 0.00000 -0.00110 -0.00110 2.90870 D24 0.92006 0.00002 0.00000 -0.00025 -0.00025 0.91981 D25 2.99814 -0.00001 0.00000 -0.00119 -0.00119 2.99695 D26 0.89913 0.00000 0.00000 -0.00089 -0.00089 0.89824 D27 -1.09061 0.00003 0.00000 -0.00004 -0.00004 -1.09065 D28 -1.89101 -0.00002 0.00000 -0.00045 -0.00045 -1.89146 D29 1.01011 -0.00001 0.00000 0.00037 0.00037 1.01047 D30 2.80501 -0.00004 0.00000 -0.00173 -0.00173 2.80328 D31 -0.57707 -0.00003 0.00000 -0.00092 -0.00092 -0.57798 D32 0.11485 -0.00001 0.00000 -0.00032 -0.00032 0.11453 D33 3.01596 0.00000 0.00000 0.00050 0.00050 3.01646 D34 -2.90224 -0.00001 0.00000 -0.00109 -0.00109 -2.90333 D35 0.00051 -0.00001 0.00000 -0.00008 -0.00008 0.00042 D36 0.00061 0.00000 0.00000 -0.00030 -0.00030 0.00031 D37 2.90336 -0.00001 0.00000 0.00071 0.00071 2.90407 D38 -1.01273 0.00006 0.00000 0.00167 0.00167 -1.01105 D39 0.57833 0.00004 0.00000 -0.00047 -0.00047 0.57786 D40 -3.01550 -0.00003 0.00000 -0.00051 -0.00051 -3.01601 D41 1.88828 0.00005 0.00000 0.00271 0.00271 1.89099 D42 -2.80385 0.00003 0.00000 0.00057 0.00057 -2.80328 D43 -0.11449 -0.00003 0.00000 0.00053 0.00053 -0.11397 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005178 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-6.822525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443438 0.913280 -0.277009 2 1 0 1.881643 1.531935 0.500977 3 1 0 1.233420 1.425167 -1.209391 4 6 0 1.647504 -0.457655 -0.268497 5 1 0 1.597278 -1.019916 -1.194123 6 1 0 2.245075 -0.912529 0.516357 7 6 0 -0.644623 1.359608 0.500335 8 1 0 -0.243350 1.051884 1.459151 9 1 0 -0.755224 2.434780 0.382026 10 6 0 -1.426419 0.497013 -0.246447 11 1 0 -2.067545 0.912409 -1.022646 12 6 0 -1.218969 -0.894804 -0.238259 13 1 0 -1.709533 -1.487966 -1.008711 14 6 0 -0.221269 -1.483394 0.517381 15 1 0 0.070956 -1.061151 1.472022 16 1 0 -0.013016 -2.545280 0.411355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086288 0.000000 3 H 1.084193 1.832199 0.000000 4 C 1.386065 2.146015 2.145173 0.000000 5 H 2.145230 3.076715 2.472055 1.084179 0.000000 6 H 2.146073 2.471381 3.076764 1.086278 1.832189 7 C 2.272327 2.532137 2.540572 3.024466 3.682315 8 H 2.424606 2.379946 3.072671 2.973012 3.836682 9 H 2.753798 2.789686 2.739823 3.816079 4.466927 10 C 2.900050 3.545840 2.977159 3.218832 3.513105 11 H 3.589286 4.278005 3.345768 4.030806 4.146590 12 C 3.218553 4.006162 3.512774 2.899773 2.976673 13 H 4.030211 4.929048 4.145792 3.588753 3.344914 14 C 3.024294 3.676237 3.682064 2.272016 2.539916 15 H 2.973414 3.308415 3.837066 2.424689 3.072408 16 H 3.815329 4.496827 4.465968 2.752763 2.738128 6 7 8 9 10 6 H 0.000000 7 C 3.676033 0.000000 8 H 3.307573 1.083994 0.000000 9 H 4.497145 1.087301 1.826093 0.000000 10 C 4.006064 1.383098 2.148627 2.144859 0.000000 11 H 4.929262 2.131705 3.083254 2.452122 1.089073 12 C 3.545330 2.440854 2.760910 3.418470 1.407216 13 H 4.277369 3.394103 3.832867 4.269987 2.145074 14 C 2.531549 2.874402 2.704635 3.956705 2.440867 15 H 2.379533 2.704867 2.136322 3.753958 2.761004 16 H 2.788526 3.956640 3.753733 5.035149 3.418473 11 12 13 14 15 11 H 0.000000 12 C 2.145078 0.000000 13 H 2.426967 1.089078 0.000000 14 C 3.394155 1.383054 2.131644 0.000000 15 H 3.832948 2.148637 3.083236 1.083985 0.000000 16 H 4.270018 2.144853 2.452074 1.087296 1.826117 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 -1.576220 -0.693771 -0.227495 2 1 0 -2.075133 -1.236800 0.570143 3 1 0 -1.473466 -1.236459 -1.160450 4 6 0 -1.576895 0.692294 -0.227187 5 1 0 -1.474572 1.235596 -1.159815 6 1 0 -2.075905 1.234581 0.570882 7 6 0 0.447792 -1.437045 0.489714 8 1 0 0.126888 -1.068085 1.457150 9 1 0 0.395860 -2.517491 0.379424 10 6 0 1.323144 -0.702953 -0.289918 11 1 0 1.871276 -1.212529 -1.081098 12 6 0 1.322171 0.704262 -0.290050 13 1 0 1.869358 1.214437 -1.081504 14 6 0 0.446206 1.437356 0.489754 15 1 0 0.126059 1.068236 1.457370 16 1 0 0.392448 2.517657 0.378983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401827 3.4582284 2.2555422 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9814931320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000173 0.000019 0.001766 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885592 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0103 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 0.000024100 0.000006088 -0.000003246 2 1 -0.000016664 0.000002974 0.000003521 3 1 -0.000012401 -0.000000070 0.000006452 4 6 -0.000012702 -0.000001779 0.000011586 5 1 -0.000000346 0.000002174 -0.000005242 6 1 0.000010433 0.000002401 -0.000002433 7 6 -0.000021491 -0.000022902 0.000007663 8 1 0.000007446 0.000000383 -0.000008014 9 1 0.000015384 0.000000155 -0.000006940 10 6 0.000017652 0.000009613 0.000004953 11 1 0.000005437 0.000001042 -0.000004512 12 6 -0.000032159 -0.000004386 0.000000652 13 1 -0.000000268 0.000001414 -0.000000261 14 6 0.000020391 -0.000001339 -0.000012757 15 1 0.000003723 0.000007087 -0.000001415 16 1 -0.000008535 -0.000002855 0.000009993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032159 RMS 0.000010594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018079 RMS 0.000006037 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04127 0.00308 0.00681 0.01341 0.01460 Eigenvalues --- 0.01700 0.01949 0.02480 0.02920 0.03174 Eigenvalues --- 0.03267 0.03352 0.04098 0.04778 0.05401 Eigenvalues --- 0.05467 0.05512 0.05678 0.06010 0.06327 Eigenvalues --- 0.06435 0.07417 0.07634 0.11873 0.11974 Eigenvalues --- 0.13271 0.16557 0.17519 0.35150 0.35321 Eigenvalues --- 0.35589 0.36052 0.36209 0.36582 0.36680 Eigenvalues --- 0.36861 0.37090 0.37237 0.37571 0.45698 Eigenvalues --- 0.46338 0.50573 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D31 1 0.57267 0.57185 -0.19983 0.19433 0.17960 D39 D30 D42 A13 R3 1 -0.17147 0.15170 -0.14880 -0.11856 -0.11775 RFO step: Lambda0=3.640074353D-13 Lambda=-6.08743307D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019289 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05277 R2 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04881 R3 2.61928 0.00000 0.00000 0.00001 0.00001 2.61929 R4 4.29408 -0.00002 0.00000 -0.00026 -0.00026 4.29381 R5 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R6 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R7 4.29349 0.00001 0.00000 0.00005 0.00005 4.29354 R8 2.04845 0.00000 0.00000 -0.00002 -0.00002 2.04843 R9 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 R10 2.61368 -0.00002 0.00000 -0.00005 -0.00005 2.61363 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.65925 0.00000 0.00000 0.00000 0.00000 2.65925 R13 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R14 2.61359 0.00001 0.00000 0.00005 0.00005 2.61364 R15 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.00993 0.00000 0.00000 0.00001 0.00001 2.00994 A2 2.09383 0.00000 0.00000 0.00013 0.00013 2.09395 A3 1.58462 -0.00001 0.00000 -0.00024 -0.00024 1.58437 A4 2.09530 0.00000 0.00000 0.00003 0.00003 2.09533 A5 1.59425 -0.00001 0.00000 -0.00013 -0.00013 1.59412 A6 1.90441 0.00000 0.00000 -0.00003 -0.00003 1.90438 A7 2.09541 0.00000 0.00000 -0.00007 -0.00007 2.09534 A8 2.09394 0.00000 0.00000 -0.00004 -0.00004 2.09390 A9 1.90452 -0.00001 0.00000 -0.00002 -0.00002 1.90450 A10 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A11 1.59387 0.00000 0.00000 0.00006 0.00006 1.59394 A12 1.58431 0.00001 0.00000 0.00022 0.00022 1.58453 A13 1.47733 -0.00001 0.00000 0.00003 0.00003 1.47735 A14 1.82397 -0.00002 0.00000 -0.00040 -0.00040 1.82357 A15 1.78463 0.00001 0.00000 0.00004 0.00004 1.78467 A16 1.99831 0.00000 0.00000 0.00000 0.00000 1.99832 A17 2.10573 0.00000 0.00000 0.00003 0.00003 2.10575 A18 2.09493 0.00000 0.00000 0.00011 0.00011 2.09504 A19 2.07110 0.00000 0.00000 0.00000 0.00000 2.07111 A20 2.12984 0.00000 0.00000 -0.00003 -0.00003 2.12981 A21 2.05802 0.00000 0.00000 0.00002 0.00002 2.05805 A22 2.05801 0.00001 0.00000 0.00003 0.00003 2.05804 A23 2.12991 -0.00001 0.00000 -0.00009 -0.00009 2.12983 A24 2.07106 0.00001 0.00000 0.00004 0.00004 2.07110 A25 1.78465 0.00001 0.00000 0.00013 0.00013 1.78478 A26 1.47769 -0.00001 0.00000 -0.00022 -0.00022 1.47747 A27 1.82311 0.00001 0.00000 0.00031 0.00031 1.82342 A28 2.10582 0.00000 0.00000 -0.00005 -0.00005 2.10577 A29 2.09499 0.00000 0.00000 -0.00001 -0.00002 2.09498 A30 1.99838 0.00000 0.00000 -0.00004 -0.00004 1.99834 D1 -2.69202 -0.00001 0.00000 -0.00007 -0.00007 -2.69208 D2 0.00050 -0.00001 0.00000 -0.00035 -0.00035 0.00015 D3 1.78948 -0.00001 0.00000 -0.00010 -0.00010 1.78938 D4 -0.00011 0.00001 0.00000 0.00036 0.00036 0.00024 D5 2.69240 0.00000 0.00000 0.00008 0.00008 2.69248 D6 -1.80181 0.00001 0.00000 0.00032 0.00032 -1.80148 D7 1.80193 0.00000 0.00000 0.00019 0.00019 1.80212 D8 -1.78875 0.00000 0.00000 -0.00009 -0.00009 -1.78883 D9 0.00023 0.00000 0.00000 0.00016 0.00016 0.00039 D10 -0.89870 0.00000 0.00000 -0.00021 -0.00021 -0.89891 D11 1.09005 0.00000 0.00000 -0.00020 -0.00020 1.08984 D12 -2.99725 0.00000 0.00000 -0.00024 -0.00024 -2.99749 D13 -2.90917 0.00000 0.00000 -0.00021 -0.00021 -2.90937 D14 -0.92042 0.00000 0.00000 -0.00020 -0.00020 -0.92062 D15 1.27547 0.00000 0.00000 -0.00024 -0.00024 1.27523 D16 1.23482 0.00000 0.00000 -0.00018 -0.00018 1.23464 D17 -3.05961 0.00000 0.00000 -0.00017 -0.00017 -3.05979 D18 -0.86372 0.00000 0.00000 -0.00022 -0.00022 -0.86394 D19 0.86341 0.00000 0.00000 -0.00016 -0.00016 0.86325 D20 -1.23530 0.00000 0.00000 -0.00006 -0.00006 -1.23537 D21 3.05899 0.00000 0.00000 0.00003 0.00003 3.05902 D22 -1.27577 0.00000 0.00000 -0.00011 -0.00011 -1.27588 D23 2.90870 0.00000 0.00000 -0.00001 -0.00001 2.90869 D24 0.91981 0.00000 0.00000 0.00008 0.00008 0.91989 D25 2.99695 0.00000 0.00000 -0.00011 -0.00011 2.99684 D26 0.89824 0.00000 0.00000 -0.00002 -0.00002 0.89822 D27 -1.09065 0.00000 0.00000 0.00007 0.00007 -1.09058 D28 -1.89146 0.00000 0.00000 0.00025 0.00025 -1.89121 D29 1.01047 0.00001 0.00000 0.00026 0.00026 1.01073 D30 2.80328 0.00001 0.00000 0.00019 0.00019 2.80346 D31 -0.57798 0.00001 0.00000 0.00020 0.00020 -0.57778 D32 0.11453 -0.00001 0.00000 -0.00017 -0.00017 0.11436 D33 3.01646 -0.00001 0.00000 -0.00016 -0.00016 3.01630 D34 -2.90333 0.00000 0.00000 -0.00021 -0.00021 -2.90354 D35 0.00042 -0.00001 0.00000 -0.00031 -0.00031 0.00011 D36 0.00031 0.00000 0.00000 -0.00021 -0.00021 0.00011 D37 2.90407 -0.00001 0.00000 -0.00030 -0.00030 2.90376 D38 -1.01105 0.00001 0.00000 0.00027 0.00027 -1.01078 D39 0.57786 0.00000 0.00000 0.00008 0.00008 0.57794 D40 -3.01601 -0.00001 0.00000 -0.00021 -0.00021 -3.01622 D41 1.89099 0.00000 0.00000 0.00017 0.00017 1.89116 D42 -2.80328 0.00000 0.00000 -0.00002 -0.00002 -2.80330 D43 -0.11397 -0.00001 0.00000 -0.00031 -0.00031 -0.11428 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.043701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2723 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,14) 2.272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.084 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3831 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9675 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.7918 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0518 -DE/DX = 0.0 ! ! A5 A(3,1,7) 91.3439 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.1148 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0583 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9737 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.1211 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1617 -DE/DX = 0.0 ! ! A11 A(5,4,14) 91.3221 -DE/DX = 0.0 ! ! A12 A(6,4,14) 90.7741 -DE/DX = 0.0 ! ! A13 A(1,7,8) 84.6446 -DE/DX = 0.0 ! ! A14 A(1,7,9) 104.5057 -DE/DX = 0.0 ! ! A15 A(1,7,10) 102.2516 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.495 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.6492 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.0307 -DE/DX = 0.0 ! ! A19 A(7,10,11) 118.6655 -DE/DX = 0.0 ! ! A20 A(7,10,12) 122.0308 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.9161 -DE/DX = 0.0 ! ! A22 A(10,12,13) 117.9154 -DE/DX = 0.0 ! ! A23 A(10,12,14) 122.0351 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.6632 -DE/DX = 0.0 ! ! A25 A(4,14,12) 102.253 -DE/DX = 0.0 ! ! A26 A(4,14,15) 84.6652 -DE/DX = 0.0 ! ! A27 A(4,14,16) 104.4566 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.6546 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.0343 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.2412 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0284 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.5295 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0065 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 154.2631 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -103.2359 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 103.2428 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.4877 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) 0.0134 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -51.4918 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 62.4551 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -171.7297 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -166.6831 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -52.7362 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 73.079 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 70.7502 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -175.3029 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -49.4877 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 49.4699 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -70.7776 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 175.2675 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -73.0962 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 166.6563 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 52.7014 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 171.7127 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 51.4651 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -62.4897 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -108.3724 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 57.8958 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 160.6159 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.1159 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 6.5623 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 172.8305 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -166.3486 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0243 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0178 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 166.3907 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -57.9292 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.1091 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -172.8048 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 108.3457 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -160.616 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -6.5299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443438 0.913280 -0.277009 2 1 0 1.881643 1.531935 0.500977 3 1 0 1.233420 1.425167 -1.209391 4 6 0 1.647504 -0.457655 -0.268497 5 1 0 1.597278 -1.019916 -1.194123 6 1 0 2.245075 -0.912529 0.516357 7 6 0 -0.644623 1.359608 0.500335 8 1 0 -0.243350 1.051884 1.459151 9 1 0 -0.755224 2.434780 0.382026 10 6 0 -1.426419 0.497013 -0.246447 11 1 0 -2.067545 0.912409 -1.022646 12 6 0 -1.218969 -0.894804 -0.238259 13 1 0 -1.709533 -1.487966 -1.008711 14 6 0 -0.221269 -1.483394 0.517381 15 1 0 0.070956 -1.061151 1.472022 16 1 0 -0.013016 -2.545280 0.411355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086288 0.000000 3 H 1.084193 1.832199 0.000000 4 C 1.386065 2.146015 2.145173 0.000000 5 H 2.145230 3.076715 2.472055 1.084179 0.000000 6 H 2.146073 2.471381 3.076764 1.086278 1.832189 7 C 2.272327 2.532137 2.540572 3.024466 3.682315 8 H 2.424606 2.379946 3.072671 2.973012 3.836682 9 H 2.753798 2.789686 2.739823 3.816079 4.466927 10 C 2.900050 3.545840 2.977159 3.218832 3.513105 11 H 3.589286 4.278005 3.345768 4.030806 4.146590 12 C 3.218553 4.006162 3.512774 2.899773 2.976673 13 H 4.030211 4.929048 4.145792 3.588753 3.344914 14 C 3.024294 3.676237 3.682064 2.272016 2.539916 15 H 2.973414 3.308415 3.837066 2.424689 3.072408 16 H 3.815329 4.496827 4.465968 2.752763 2.738128 6 7 8 9 10 6 H 0.000000 7 C 3.676033 0.000000 8 H 3.307573 1.083994 0.000000 9 H 4.497145 1.087301 1.826093 0.000000 10 C 4.006064 1.383098 2.148627 2.144859 0.000000 11 H 4.929262 2.131705 3.083254 2.452122 1.089073 12 C 3.545330 2.440854 2.760910 3.418470 1.407216 13 H 4.277369 3.394103 3.832867 4.269987 2.145074 14 C 2.531549 2.874402 2.704635 3.956705 2.440867 15 H 2.379533 2.704867 2.136322 3.753958 2.761004 16 H 2.788526 3.956640 3.753733 5.035149 3.418473 11 12 13 14 15 11 H 0.000000 12 C 2.145078 0.000000 13 H 2.426967 1.089078 0.000000 14 C 3.394155 1.383054 2.131644 0.000000 15 H 3.832948 2.148637 3.083236 1.083985 0.000000 16 H 4.270018 2.144853 2.452074 1.087296 1.826117 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 -1.576220 -0.693771 -0.227495 2 1 0 -2.075133 -1.236800 0.570143 3 1 0 -1.473466 -1.236459 -1.160450 4 6 0 -1.576895 0.692294 -0.227187 5 1 0 -1.474572 1.235596 -1.159815 6 1 0 -2.075905 1.234581 0.570882 7 6 0 0.447792 -1.437045 0.489714 8 1 0 0.126888 -1.068085 1.457150 9 1 0 0.395860 -2.517491 0.379424 10 6 0 1.323144 -0.702953 -0.289918 11 1 0 1.871276 -1.212529 -1.081098 12 6 0 1.322171 0.704262 -0.290050 13 1 0 1.869358 1.214437 -1.081504 14 6 0 0.446206 1.437356 0.489754 15 1 0 0.126059 1.068236 1.457370 16 1 0 0.392448 2.517657 0.378983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401827 3.4582284 2.2555422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35005 -0.33746 Alpha occ. eigenvalues -- -0.33508 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20354 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43181 0.46604 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55561 0.57713 0.58426 0.61581 0.62703 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67244 0.67542 0.73025 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95407 Alpha virt. eigenvalues -- 0.96126 0.98968 1.00753 1.05967 1.07046 Alpha virt. eigenvalues -- 1.11173 1.16084 1.23216 1.28853 1.38671 Alpha virt. eigenvalues -- 1.39796 1.49550 1.52971 1.60923 1.61227 Alpha virt. eigenvalues -- 1.73960 1.76506 1.82973 1.92175 1.93228 Alpha virt. eigenvalues -- 1.96105 1.97576 1.99285 2.03562 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13054 2.19523 2.19775 2.25198 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52852 2.57660 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05001 4.12013 4.22897 4.27925 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.00008 -0.00002 0.69932 0.70492 0.00068 2 2S 0.00058 -0.00060 0.03458 0.03565 -0.00005 3 2PX 0.00004 -0.00003 0.00018 0.00020 -0.00016 4 2PY -0.00007 0.00004 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00322 0.00275 -0.00786 -0.01601 0.00013 7 3PX -0.00146 0.00106 -0.00044 -0.00101 0.00037 8 3PY -0.00008 -0.00054 0.00109 -0.00230 0.00014 9 3PZ -0.00037 0.00033 -0.00016 -0.00044 -0.00030 10 4XX -0.00001 0.00002 -0.00668 -0.00650 -0.00009 11 4YY 0.00019 -0.00018 -0.00653 -0.00591 -0.00007 12 4ZZ 0.00012 -0.00018 -0.00647 -0.00628 -0.00012 13 4XY -0.00002 -0.00009 0.00008 -0.00001 -0.00001 14 4XZ -0.00006 0.00008 -0.00009 -0.00010 -0.00001 15 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 16 2 H 1S 0.00016 -0.00013 -0.00018 0.00005 0.00003 17 2S 0.00024 -0.00044 0.00189 0.00191 0.00032 18 3 H 1S 0.00023 -0.00021 -0.00016 0.00005 -0.00011 19 2S 0.00018 -0.00024 0.00186 0.00183 -0.00006 20 4 C 1S -0.00008 0.00003 0.70461 -0.69963 0.00067 21 2S -0.00081 -0.00020 0.03485 -0.03539 -0.00005 22 2PX -0.00005 0.00000 0.00018 -0.00020 -0.00016 23 2PY -0.00008 0.00001 0.00027 0.00026 0.00004 24 2PZ 0.00000 -0.00001 0.00009 -0.00010 0.00006 25 3S 0.00419 0.00061 -0.00798 0.01595 0.00013 26 3PX 0.00180 0.00011 -0.00044 0.00101 0.00037 27 3PY 0.00022 0.00050 -0.00107 -0.00230 -0.00014 28 3PZ 0.00049 0.00008 -0.00016 0.00044 -0.00029 29 4XX 0.00002 0.00001 -0.00673 0.00645 -0.00008 30 4YY -0.00026 -0.00005 -0.00658 0.00586 -0.00007 31 4ZZ -0.00020 -0.00009 -0.00652 0.00623 -0.00012 32 4XY 0.00003 0.00009 -0.00008 -0.00001 0.00001 33 4XZ 0.00009 0.00003 -0.00009 0.00010 -0.00001 34 4YZ 0.00000 0.00002 -0.00003 0.00000 -0.00004 35 5 H 1S -0.00031 -0.00005 -0.00016 -0.00005 -0.00011 36 2S -0.00028 -0.00011 0.00187 -0.00181 -0.00006 37 6 H 1S -0.00020 -0.00003 -0.00018 -0.00006 0.00003 38 2S -0.00044 -0.00025 0.00190 -0.00190 0.00031 39 7 C 1S -0.47923 0.86912 -0.00015 -0.00018 -0.02237 40 2S -0.02442 0.04346 -0.00041 -0.00065 -0.00141 41 2PX 0.00020 -0.00016 0.00003 0.00000 -0.00021 42 2PY -0.00023 0.00007 -0.00007 -0.00006 -0.00012 43 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 44 3S 0.01093 -0.01430 0.00171 0.00309 0.00305 45 3PX -0.00017 0.00009 -0.00078 -0.00084 0.00094 46 3PY 0.00230 -0.00106 0.00063 0.00113 0.00077 47 3PZ -0.00041 0.00067 -0.00021 -0.00040 -0.00067 48 4XX 0.00429 -0.00812 0.00001 0.00001 0.00005 49 4YY 0.00417 -0.00788 -0.00014 -0.00018 0.00015 50 4ZZ 0.00423 -0.00795 -0.00012 -0.00016 0.00010 51 4XY -0.00009 0.00015 -0.00008 -0.00012 -0.00003 52 4XZ 0.00006 -0.00020 0.00004 0.00005 0.00008 53 4YZ -0.00004 0.00001 -0.00005 -0.00007 0.00004 54 8 H 1S -0.00020 -0.00005 -0.00016 -0.00023 -0.00006 55 2S -0.00208 0.00229 -0.00020 -0.00029 -0.00003 56 9 H 1S 0.00012 -0.00020 -0.00003 -0.00003 -0.00004 57 2S -0.00069 0.00214 0.00002 -0.00004 0.00005 58 10 C 1S -0.01411 0.02702 -0.00074 -0.00027 0.70415 59 2S -0.00053 0.00089 -0.00011 -0.00006 0.03484 60 2PX -0.00004 0.00017 0.00010 0.00006 -0.00018 61 2PY -0.00013 0.00015 0.00000 0.00001 -0.00020 62 2PZ 0.00009 -0.00023 0.00003 -0.00001 -0.00003 63 3S -0.00421 0.00425 0.00008 -0.00085 -0.00763 64 3PX 0.00184 -0.00154 0.00010 0.00054 0.00072 65 3PY 0.00045 -0.00083 -0.00010 -0.00013 0.00084 66 3PZ -0.00170 0.00138 -0.00019 -0.00044 -0.00032 67 4XX 0.00020 -0.00042 -0.00007 -0.00004 -0.00677 68 4YY 0.00031 -0.00043 -0.00005 -0.00006 -0.00679 69 4ZZ 0.00022 -0.00045 -0.00009 -0.00004 -0.00672 70 4XY 0.00004 -0.00010 0.00001 -0.00001 0.00004 71 4XZ -0.00007 0.00006 0.00002 0.00000 -0.00011 72 4YZ -0.00006 0.00010 -0.00005 -0.00005 -0.00001 73 11 H 1S 0.00000 -0.00009 0.00002 0.00000 -0.00028 74 2S -0.00030 0.00033 -0.00022 -0.00024 0.00144 75 12 C 1S 0.02634 0.01530 -0.00074 0.00026 0.69892 76 2S 0.00092 0.00047 -0.00011 0.00006 0.03457 77 2PX 0.00013 0.00012 0.00010 -0.00006 -0.00018 78 2PY -0.00019 -0.00005 0.00000 0.00001 0.00020 79 2PZ -0.00020 -0.00014 0.00003 0.00001 -0.00003 80 3S 0.00583 0.00135 0.00008 0.00085 -0.00751 81 3PX -0.00238 -0.00032 0.00011 -0.00054 0.00071 82 3PY 0.00082 0.00046 0.00009 -0.00013 -0.00086 83 3PZ 0.00218 0.00026 -0.00019 0.00043 -0.00031 84 4XX -0.00039 -0.00024 -0.00007 0.00004 -0.00672 85 4YY -0.00049 -0.00019 -0.00005 0.00006 -0.00675 86 4ZZ -0.00042 -0.00026 -0.00009 0.00004 -0.00667 87 4XY 0.00009 0.00006 -0.00001 -0.00001 -0.00004 88 4XZ 0.00009 0.00002 0.00002 0.00000 -0.00011 89 4YZ -0.00011 -0.00005 0.00005 -0.00005 0.00001 90 13 H 1S -0.00005 -0.00008 0.00002 0.00001 -0.00027 91 2S 0.00043 0.00012 -0.00022 0.00024 0.00143 92 14 C 1S 0.86924 0.47903 -0.00015 0.00018 -0.02220 93 2S 0.04385 0.02372 -0.00042 0.00065 -0.00140 94 2PX -0.00026 -0.00003 0.00003 0.00000 -0.00021 95 2PY -0.00023 0.00006 0.00007 -0.00006 0.00012 96 2PZ -0.00002 -0.00005 0.00002 0.00002 0.00014 97 3S -0.01688 -0.00626 0.00174 -0.00308 0.00301 98 3PX 0.00019 -0.00001 -0.00078 0.00083 0.00093 99 3PY 0.00250 -0.00033 -0.00063 0.00112 -0.00075 100 3PZ 0.00070 0.00034 -0.00021 0.00040 -0.00066 101 4XX -0.00797 -0.00458 0.00001 -0.00001 0.00005 102 4YY -0.00773 -0.00444 -0.00014 0.00018 0.00015 103 4ZZ -0.00782 -0.00447 -0.00012 0.00016 0.00010 104 4XY -0.00016 -0.00008 0.00008 -0.00012 0.00003 105 4XZ -0.00016 -0.00014 0.00004 -0.00005 0.00008 106 4YZ -0.00004 0.00001 0.00005 -0.00007 -0.00004 107 15 H 1S 0.00014 -0.00014 -0.00016 0.00023 -0.00006 108 2S 0.00298 0.00083 -0.00021 0.00029 -0.00003 109 16 H 1S -0.00021 -0.00010 -0.00003 0.00003 -0.00004 110 2S 0.00173 0.00144 0.00002 0.00005 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.00022 -0.04153 -0.14970 0.01802 0.02231 2 2S 0.00007 0.07960 0.28899 -0.03359 -0.04547 3 2PX 0.00013 0.00918 -0.01684 -0.00853 0.02040 4 2PY -0.00001 0.01984 0.08737 0.02133 -0.02996 5 2PZ -0.00009 0.00176 -0.00260 -0.00264 0.01736 6 3S -0.00057 0.05796 0.23102 -0.03587 -0.03708 7 3PX -0.00065 0.00181 -0.00290 -0.00523 0.00806 8 3PY -0.00047 0.00105 0.00505 0.00322 -0.00616 9 3PZ 0.00097 0.00130 0.00140 -0.00220 0.00752 10 4XX 0.00007 -0.00216 -0.01340 0.00006 0.00307 11 4YY 0.00003 0.00160 0.00687 0.00194 -0.00157 12 4ZZ 0.00005 -0.00052 -0.00155 -0.00057 0.00041 13 4XY -0.00005 0.00059 0.00153 0.00055 -0.00043 14 4XZ 0.00002 -0.00097 -0.00500 0.00037 0.00199 15 4YZ -0.00002 0.00014 0.00048 0.00016 -0.00042 16 2 H 1S -0.00009 0.02142 0.08385 -0.01650 -0.00707 17 2S -0.00061 0.00360 0.01791 -0.00590 -0.00067 18 3 H 1S 0.00021 0.02253 0.08127 -0.01686 -0.01565 19 2S 0.00017 0.00474 0.01722 -0.00623 -0.00494 20 4 C 1S 0.00023 -0.04154 -0.14972 -0.01793 0.02225 21 2S -0.00007 0.07962 0.28902 0.03341 -0.04534 22 2PX -0.00013 0.00921 -0.01673 0.00854 0.02036 23 2PY -0.00001 -0.01982 -0.08736 0.02142 0.03006 24 2PZ 0.00009 0.00175 -0.00263 0.00266 0.01738 25 3S 0.00058 0.05798 0.23105 0.03572 -0.03696 26 3PX 0.00065 0.00181 -0.00288 0.00523 0.00806 27 3PY -0.00047 -0.00104 -0.00504 0.00323 0.00620 28 3PZ -0.00097 0.00130 0.00140 0.00220 0.00753 29 4XX -0.00007 -0.00216 -0.01341 -0.00005 0.00307 30 4YY -0.00003 0.00160 0.00687 -0.00194 -0.00158 31 4ZZ -0.00005 -0.00052 -0.00155 0.00057 0.00041 32 4XY -0.00005 -0.00060 -0.00154 0.00055 0.00043 33 4XZ -0.00002 -0.00097 -0.00500 -0.00037 0.00199 34 4YZ -0.00002 -0.00014 -0.00048 0.00016 0.00043 35 5 H 1S -0.00021 0.02254 0.08128 0.01681 -0.01557 36 2S -0.00017 0.00474 0.01723 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-0.08489 0.09898 57 2S -0.00002 0.00873 -0.00105 -0.02198 0.03971 58 10 C 1S -0.69923 -0.12634 0.04945 0.08114 0.07623 59 2S -0.03526 0.24450 -0.09690 -0.16250 -0.15307 60 2PX 0.00022 -0.03909 -0.00090 0.04910 -0.07900 61 2PY -0.00028 0.03923 -0.02174 0.10313 -0.12685 62 2PZ -0.00005 0.02589 -0.00238 -0.03779 0.09444 63 3S 0.01586 0.15798 -0.06830 -0.10103 -0.13316 64 3PX -0.00203 0.00113 -0.00250 -0.00573 -0.02307 65 3PY 0.00263 0.00252 -0.00330 0.03162 -0.02603 66 3PZ 0.00151 -0.00467 0.00174 0.01158 0.02995 67 4XX 0.00646 -0.00667 0.00413 0.00067 0.00742 68 4YY 0.00605 0.00486 -0.00226 0.00731 -0.00452 69 4ZZ 0.00639 -0.00540 0.00213 -0.00042 0.00469 70 4XY -0.00015 0.00064 -0.00004 -0.00480 0.00406 71 4XZ 0.00015 -0.00805 0.00276 0.00813 0.00050 72 4YZ 0.00007 0.00032 -0.00055 0.00288 -0.00453 73 11 H 1S 0.00023 0.05703 -0.02807 -0.05245 -0.07941 74 2S -0.00092 0.00579 -0.00607 -0.00666 -0.03037 75 12 C 1S 0.70447 -0.12636 0.04941 -0.08112 0.07627 76 2S 0.03552 0.24454 -0.09683 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0.08075 0.82418 0.34255 0.67166 -0.79002 101 4XX 0.04360 -0.00024 0.06854 0.05837 0.07567 102 4YY 0.09316 0.09444 0.09769 0.01921 -0.05347 103 4ZZ -0.08328 -0.02405 -0.15437 -0.09373 -0.02946 104 4XY -0.00507 -0.01129 0.02776 0.03275 0.06357 105 4XZ -0.00305 0.01919 -0.04005 0.08263 -0.07981 106 4YZ -0.01229 -0.04654 0.02223 -0.03241 0.04094 107 15 H 1S -0.24720 -0.20273 -0.30506 -0.12123 -0.00614 108 2S 0.45442 0.08966 0.01941 -0.36774 -0.12969 109 16 H 1S 0.21820 0.12022 0.51338 0.28625 -0.10926 110 2S 0.40627 0.42899 -0.03538 0.57085 -0.25913 71 72 73 74 75 V V V V V Eigenvalues -- 1.23216 1.28853 1.38671 1.39796 1.49550 1 1 C 1S 0.00352 0.06212 0.02447 0.00912 0.00615 2 2S 0.36195 0.86593 0.49533 0.15145 -0.03463 3 2PX 0.07100 0.17435 0.18814 0.00929 -0.11636 4 2PY 0.11679 -0.00517 -0.08754 0.02839 -0.00103 5 2PZ -0.02285 0.11546 -0.07823 -0.01218 0.04629 6 3S -1.50146 -1.94628 -1.34327 -0.26999 -0.05728 7 3PX -0.07189 -0.38651 -0.86904 -0.10378 0.08528 8 3PY -1.04344 0.49977 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0.00100 0.00033 -0.00035 94 2PX 0.00574 0.00893 0.01353 -0.00069 -0.00007 95 2PY 0.00609 -0.00020 -0.00103 0.00063 -0.00048 96 2PZ 0.01273 0.00351 0.00278 0.00072 -0.00009 97 3S 0.01586 0.00224 0.00024 0.00076 -0.00077 98 3PX 0.02177 0.00761 0.01398 -0.00128 0.00026 99 3PY 0.00354 -0.00009 -0.00055 0.00040 -0.00082 100 3PZ 0.01141 0.00134 0.00764 0.00104 -0.00028 101 4XX -0.00151 0.00062 0.00131 -0.00001 -0.00003 102 4YY 0.00017 -0.00047 0.00019 -0.00004 0.00005 103 4ZZ 0.00104 -0.00029 -0.00102 0.00005 -0.00008 104 4XY 0.00002 0.00000 0.00013 -0.00003 0.00000 105 4XZ -0.00002 0.00011 0.00007 0.00000 -0.00007 106 4YZ 0.00017 0.00000 0.00004 -0.00001 0.00000 107 15 H 1S -0.00025 -0.00049 -0.00225 0.00001 -0.00001 108 2S -0.00126 -0.00045 -0.00783 0.00010 -0.00028 109 16 H 1S -0.00037 -0.00045 0.00034 -0.00001 0.00010 110 2S -0.00298 -0.00322 0.00166 -0.00023 0.00096 86 87 88 89 90 86 4ZZ 0.00094 87 4XY 0.00000 0.00095 88 4XZ 0.00000 0.00000 0.00067 89 4YZ 0.00000 0.00000 0.00000 0.00116 90 13 H 1S 0.00187 0.00108 0.00192 0.00213 0.21730 91 2S 0.00282 0.00025 0.00033 0.00049 0.11673 92 14 C 1S 0.00000 -0.00009 -0.00008 -0.00008 0.00000 93 2S -0.00006 0.00095 0.00078 0.00080 -0.00024 94 2PX 0.00014 0.00016 0.00014 0.00129 -0.00034 95 2PY 0.00031 -0.00001 0.00105 -0.00001 -0.00001 96 2PZ -0.00052 0.00132 -0.00007 0.00003 -0.00039 97 3S -0.00029 0.00050 0.00024 0.00045 -0.00442 98 3PX 0.00065 0.00001 0.00000 0.00035 -0.00289 99 3PY 0.00011 -0.00001 0.00013 -0.00002 -0.00020 100 3PZ -0.00083 0.00026 0.00003 0.00003 -0.00200 101 4XX 0.00002 -0.00001 0.00000 -0.00008 0.00003 102 4YY -0.00009 0.00001 -0.00011 0.00001 -0.00001 103 4ZZ 0.00003 -0.00011 0.00002 -0.00002 0.00007 104 4XY -0.00005 0.00001 0.00000 0.00002 -0.00001 105 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00006 106 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 107 15 H 1S 0.00008 -0.00001 0.00005 0.00000 0.00000 108 2S 0.00080 -0.00005 0.00019 -0.00003 0.00042 109 16 H 1S -0.00001 0.00003 -0.00001 0.00002 -0.00002 110 2S -0.00027 0.00007 -0.00006 0.00006 -0.00110 91 92 93 94 95 91 2S 0.16668 92 14 C 1S 0.00027 2.05425 93 2S -0.00402 -0.01359 0.32094 94 2PX -0.00545 0.00000 0.00000 0.34493 95 2PY -0.00013 0.00000 0.00000 0.00000 0.41154 96 2PZ -0.00538 0.00000 0.00000 0.00000 0.00000 97 3S -0.01661 -0.03429 0.23880 0.00000 0.00000 98 3PX -0.01156 0.00000 0.00000 0.12172 0.00000 99 3PY -0.00053 0.00000 0.00000 0.00000 0.09040 100 3PZ -0.00658 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00021 -0.00095 -0.00940 0.00000 0.00000 102 4YY -0.00041 -0.00152 0.00139 0.00000 0.00000 103 4ZZ 0.00084 -0.00138 -0.00125 0.00000 0.00000 104 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 106 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00039 -0.00201 0.03247 0.00960 0.01230 108 2S 0.00464 -0.00097 0.01562 0.00595 0.00788 109 16 H 1S -0.00099 -0.00197 0.03177 0.00027 0.09680 110 2S -0.00521 -0.00116 0.01562 -0.00004 0.06063 96 97 98 99 100 96 2PZ 0.39500 97 3S 0.00000 0.29361 98 3PX 0.00000 0.00000 0.14698 99 3PY 0.00000 0.00000 0.00000 0.06340 100 3PZ 0.10191 0.00000 0.00000 0.00000 0.09031 101 4XX 0.00000 -0.00736 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00149 0.00000 0.00000 0.00000 103 4ZZ 0.00000 -0.00031 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07673 0.04030 0.00518 0.00532 0.04265 108 2S 0.04559 0.01783 0.00461 0.00552 0.03913 109 16 H 1S 0.00120 0.03598 0.00015 0.05192 0.00020 110 2S 0.00080 0.01330 -0.00028 0.04997 0.00009 101 102 103 104 105 101 4XX 0.00137 102 4YY -0.00013 0.00173 103 4ZZ -0.00004 -0.00024 0.00147 104 4XY 0.00000 0.00000 0.00000 0.00043 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00093 -0.00111 0.00482 0.00021 0.00092 108 2S -0.00101 -0.00283 0.00486 0.00005 0.00015 109 16 H 1S -0.00095 0.00733 -0.00109 0.00000 0.00001 110 2S -0.00144 0.00615 -0.00311 0.00000 0.00000 106 107 108 109 110 106 4YZ 0.00060 107 15 H 1S 0.00155 0.21517 108 2S 0.00028 0.10602 0.13733 109 16 H 1S 0.00012 -0.00053 -0.00827 0.21453 110 2S 0.00001 -0.00859 -0.02577 0.10829 0.14219 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57337 4 2PY 0.74476 5 2PZ 0.71320 6 3S 0.60742 7 3PX 0.41477 8 3PY 0.22767 9 3PZ 0.31602 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00728 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52920 17 2S 0.32549 18 3 H 1S 0.52903 19 2S 0.31875 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57338 23 2PY 0.74476 24 2PZ 0.71321 25 3S 0.60740 26 3PX 0.41476 27 3PY 0.22773 28 3PZ 0.31601 29 4XX -0.02015 30 4YY 0.00175 31 4ZZ 0.00728 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52904 36 2S 0.31872 37 6 H 1S 0.52921 38 2S 0.32548 39 7 C 1S 1.99218 40 2S 0.70172 41 2PX 0.60044 42 2PY 0.73028 43 2PZ 0.69990 44 3S 0.62303 45 3PX 0.37682 46 3PY 0.28777 47 3PZ 0.31369 48 4XX -0.01613 49 4YY 0.01097 50 4ZZ 0.00286 51 4XY 0.00384 52 4XZ 0.00452 53 4YZ 0.00496 54 8 H 1S 0.53077 55 2S 0.31342 56 9 H 1S 0.53023 57 2S 0.32951 58 10 C 1S 1.99185 59 2S 0.70935 60 2PX 0.64243 61 2PY 0.75039 62 2PZ 0.67933 63 3S 0.49132 64 3PX 0.32131 65 3PY 0.19549 66 3PZ 0.29031 67 4XX -0.01237 68 4YY 0.00187 69 4ZZ -0.00541 70 4XY 0.00867 71 4XZ 0.00529 72 4YZ 0.00988 73 11 H 1S 0.53358 74 2S 0.34594 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64243 78 2PY 0.75038 79 2PZ 0.67938 80 3S 0.49129 81 3PX 0.32125 82 3PY 0.19558 83 3PZ 0.29024 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 H 1S 0.53357 91 2S 0.34594 92 14 C 1S 1.99218 93 2S 0.70172 94 2PX 0.60051 95 2PY 0.73015 96 2PZ 0.69999 97 3S 0.62304 98 3PX 0.37679 99 3PY 0.28784 100 3PZ 0.31366 101 4XX -0.01613 102 4YY 0.01096 103 4ZZ 0.00288 104 4XY 0.00384 105 4XZ 0.00452 106 4YZ 0.00496 107 15 H 1S 0.53077 108 2S 0.31340 109 16 H 1S 0.53023 110 2S 0.32948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023056 0.376819 0.382179 0.570245 -0.034301 -0.038181 2 H 0.376819 0.570651 -0.042357 -0.038188 0.004827 -0.008125 3 H 0.382179 -0.042357 0.553324 -0.034308 -0.007935 0.004828 4 C 0.570245 -0.038188 -0.034308 5.023139 0.382185 0.376817 5 H -0.034301 0.004827 -0.007935 0.382185 0.553317 -0.042362 6 H -0.038181 -0.008125 0.004828 0.376817 -0.042362 0.570653 7 C 0.090665 -0.008627 -0.007000 -0.014191 0.000601 0.000868 8 H -0.013434 -0.002765 0.000917 -0.006337 -0.000001 0.000434 9 H -0.004590 0.000387 -0.000778 0.000937 -0.000023 -0.000025 10 C -0.013604 0.000308 -0.002509 -0.022222 0.000448 0.000524 11 H 0.000599 -0.000044 0.000399 -0.000100 -0.000006 0.000006 12 C -0.022235 0.000524 0.000449 -0.013625 -0.002517 0.000309 13 H -0.000100 0.000006 -0.000006 0.000602 0.000400 -0.000044 14 C -0.014204 0.000869 0.000601 0.090630 -0.007011 -0.008632 15 H -0.006333 0.000433 -0.000001 -0.013432 0.000918 -0.002769 16 H 0.000938 -0.000025 -0.000023 -0.004602 -0.000781 0.000387 7 8 9 10 11 12 1 C 0.090665 -0.013434 -0.004590 -0.013604 0.000599 -0.022235 2 H -0.008627 -0.002765 0.000387 0.000308 -0.000044 0.000524 3 H -0.007000 0.000917 -0.000778 -0.002509 0.000399 0.000449 4 C -0.014191 -0.006337 0.000937 -0.022222 -0.000100 -0.013625 5 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002517 6 H 0.000868 0.000434 -0.000025 0.000524 0.000006 0.000309 7 C 5.097493 0.370656 0.362284 0.564506 -0.059615 -0.043038 8 H 0.370656 0.564577 -0.043164 -0.029619 0.005453 -0.013401 9 H 0.362284 -0.043164 0.573322 -0.026900 -0.007309 0.005467 10 C 0.564506 -0.029619 -0.026900 4.789081 0.369499 0.546467 11 H -0.059615 0.005453 -0.007309 0.369499 0.617443 -0.045289 12 C -0.043038 -0.013401 0.005467 0.546467 -0.045289 4.789069 13 H 0.006652 -0.000012 -0.000159 -0.045291 -0.008002 0.369503 14 C -0.030615 0.005843 0.000390 -0.043036 0.006653 0.564505 15 H 0.005834 0.005139 -0.000092 -0.013395 -0.000012 -0.029618 16 H 0.000390 -0.000092 -0.000007 0.005465 -0.000159 -0.026896 13 14 15 16 1 C -0.000100 -0.014204 -0.006333 0.000938 2 H 0.000006 0.000869 0.000433 -0.000025 3 H -0.000006 0.000601 -0.000001 -0.000023 4 C 0.000602 0.090630 -0.013432 -0.004602 5 H 0.000400 -0.007011 0.000918 -0.000781 6 H -0.000044 -0.008632 -0.002769 0.000387 7 C 0.006652 -0.030615 0.005834 0.000390 8 H -0.000012 0.005843 0.005139 -0.000092 9 H -0.000159 0.000390 -0.000092 -0.000007 10 C -0.045291 -0.043036 -0.013395 0.005465 11 H -0.008002 0.006653 -0.000012 -0.000159 12 C 0.369503 0.564505 -0.029618 -0.026896 13 H 0.617446 -0.059620 0.005452 -0.007310 14 C -0.059620 5.097585 0.370666 0.362289 15 H 0.005452 0.370666 0.564540 -0.043162 16 H -0.007310 0.362289 -0.043162 0.573300 Mulliken charges: 1 1 C -0.297517 2 H 0.145308 3 H 0.152220 4 C -0.297549 5 H 0.152240 6 H 0.145314 7 C -0.336861 8 H 0.155807 9 H 0.140261 10 C -0.079723 11 H 0.120484 12 C -0.079674 13 H 0.120483 14 C -0.336912 15 H 0.155831 16 H 0.140287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000011 4 C 0.000005 7 C -0.040793 10 C 0.040761 12 C 0.040809 14 C -0.040793 Electronic spatial extent (au): = 615.1614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0004 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6387 YY= -35.6272 ZZ= -36.6989 XY= -0.0038 XZ= -2.5883 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0278 ZZ= 0.9560 XY= -0.0038 XZ= -2.5883 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6355 YYY= -0.0002 ZZZ= 0.1695 XYY= -1.1122 XXY= -0.0033 XXZ= -1.8811 XZZ= -1.1880 YZZ= 0.0010 YYZ= -1.1637 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1585 YYYY= -313.5773 ZZZZ= -102.6130 XXXY= -0.0124 XXXZ= -16.8022 YYYX= -0.0232 YYYZ= -0.0141 ZZZX= -2.7270 ZZZY= 0.0002 XXYY= -122.2817 XXZZ= -82.8089 YYZZ= -71.9648 XXYZ= -0.0025 YYXZ= -4.1394 ZZXY= 0.0005 N-N= 2.239814931320D+02 E-N=-9.900872647227D+02 KE= 2.321593529803D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884691 2 O -10.185291 15.882456 3 O -10.180973 15.878643 4 O -10.180383 15.889376 5 O -10.175703 15.876229 6 O -10.175200 15.885938 7 O -0.800262 1.459456 8 O -0.739315 1.504163 9 O -0.710798 1.510879 10 O -0.617143 1.380725 11 O -0.575814 1.289961 12 O -0.514844 1.306506 13 O -0.484992 0.939426 14 O -0.458415 0.945751 15 O -0.421552 1.228826 16 O -0.401231 1.247931 17 O -0.399902 1.130159 18 O -0.361256 1.135908 19 O -0.350046 1.226280 20 O -0.337460 1.174027 21 O -0.335082 0.968423 22 O -0.221100 1.137813 23 O -0.218924 1.196109 24 V -0.008601 1.398195 25 V 0.019581 1.404209 26 V 0.096112 0.931843 27 V 0.109809 0.882105 28 V 0.125100 1.613561 29 V 0.143898 0.879571 30 V 0.146745 1.063258 31 V 0.152168 0.997887 32 V 0.172588 1.036906 33 V 0.203535 1.222059 34 V 0.205529 0.992463 35 V 0.239712 1.091799 36 V 0.250025 1.128555 37 V 0.293471 1.369494 38 V 0.324240 1.238544 39 V 0.364907 1.499070 40 V 0.431814 1.411332 41 V 0.466039 1.532453 42 V 0.505000 1.574745 43 V 0.523909 1.618802 44 V 0.555612 1.879863 45 V 0.577129 1.939591 46 V 0.584263 1.751147 47 V 0.615808 1.783496 48 V 0.627032 2.387895 49 V 0.643085 2.068227 50 V 0.657930 2.211955 51 V 0.672440 1.947762 52 V 0.675420 2.385078 53 V 0.730250 2.462917 54 V 0.745289 2.539818 55 V 0.821016 2.570323 56 V 0.854562 2.813938 57 V 0.864380 2.532535 58 V 0.864600 2.888640 59 V 0.867203 2.865780 60 V 0.884808 2.849853 61 V 0.893860 2.572663 62 V 0.938564 2.742369 63 V 0.954073 2.626018 64 V 0.961263 2.620681 65 V 0.989682 2.655339 66 V 1.007527 2.267313 67 V 1.059668 2.315856 68 V 1.070461 2.305408 69 V 1.111732 2.483407 70 V 1.160837 2.262649 71 V 1.232157 2.332425 72 V 1.288534 2.253063 73 V 1.386712 2.461791 74 V 1.397959 2.553853 75 V 1.495505 2.678749 76 V 1.529714 2.643649 77 V 1.609232 2.800237 78 V 1.612273 2.739901 79 V 1.739604 2.933856 80 V 1.765059 2.937683 81 V 1.829726 3.011968 82 V 1.921750 3.075539 83 V 1.932277 3.255111 84 V 1.961048 3.111327 85 V 1.975760 3.274175 86 V 1.992847 3.312992 87 V 2.035621 3.415014 88 V 2.053437 3.288598 89 V 2.090325 3.447408 90 V 2.130541 3.536825 91 V 2.195229 3.547561 92 V 2.197748 3.484824 93 V 2.251981 3.599164 94 V 2.277806 3.511788 95 V 2.278323 3.519800 96 V 2.431923 3.691518 97 V 2.528520 4.114982 98 V 2.576598 4.024234 99 V 2.604582 4.394954 100 V 2.609240 3.964896 101 V 2.671198 4.158331 102 V 2.700700 4.543526 103 V 2.870210 4.727170 104 V 3.050012 4.809361 105 V 4.120131 10.153613 106 V 4.228973 10.370513 107 V 4.279252 10.129182 108 V 4.287400 10.294583 109 V 4.432525 10.396436 110 V 4.536940 10.242866 Total kinetic energy from orbitals= 2.321593529803D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|JR814|31-Oct- 2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.44343 84057,0.913279803,-0.2770087372|H,1.8816433668,1.5319353245,0.50097745 96|H,1.2334204309,1.4251674527,-1.2093913713|C,1.6475037302,-0.4576548 72,-0.2684974847|H,1.5972784733,-1.0199158959,-1.19412338|H,2.24507548 ,-0.9125291215,0.5163571479|C,-0.6446226859,1.3596084326,0.500334971|H ,-0.2433496662,1.0518836325,1.4591506979|H,-0.755223713,2.4347797592,0 .3820257397|C,-1.4264188394,0.4970128599,-0.24644669|H,-2.0675445691,0 .9124089219,-1.0226457078|C,-1.2189692353,-0.8948036613,-0.2382591466| H,-1.7095326555,-1.4879663344,-1.0087111268|C,-0.2212688308,-1.4833943 819,0.5173810372|H,0.0709561668,-1.0611511059,1.4720216943|H,-0.013015 8584,-2.5452798137,0.4113548969||Version=EM64W-G09RevD.01|State=1-A|HF =-234.5438856|RMSD=5.964e-009|RMSF=1.059e-005|Dipole=0.1534812,0.02258 31,-0.0023712|Quadrupole=-2.0171026,1.4327284,0.5843742,-0.5137197,1.9 93043,0.2916441|PG=C01 [X(C6H10)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 17:44:56 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4434384057,0.913279803,-0.2770087372 H,0,1.8816433668,1.5319353245,0.5009774596 H,0,1.2334204309,1.4251674527,-1.2093913713 C,0,1.6475037302,-0.457654872,-0.2684974847 H,0,1.5972784733,-1.0199158959,-1.19412338 H,0,2.24507548,-0.9125291215,0.5163571479 C,0,-0.6446226859,1.3596084326,0.500334971 H,0,-0.2433496662,1.0518836325,1.4591506979 H,0,-0.755223713,2.4347797592,0.3820257397 C,0,-1.4264188394,0.4970128599,-0.24644669 H,0,-2.0675445691,0.9124089219,-1.0226457078 C,0,-1.2189692353,-0.8948036613,-0.2382591466 H,0,-1.7095326555,-1.4879663344,-1.0087111268 C,0,-0.2212688308,-1.4833943819,0.5173810372 H,0,0.0709561668,-1.0611511059,1.4720216943 H,0,-0.0130158584,-2.5452798137,0.4113548969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.084 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3831 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3831 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1608 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9675 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.7918 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0518 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 91.3439 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.1148 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0583 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9737 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.1211 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.1617 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 91.3221 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 90.7741 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 84.6446 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 104.5057 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 102.2516 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.495 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 120.6492 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.0307 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 118.6655 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 122.0308 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 117.9161 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 117.9154 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 122.0351 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.6632 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 102.253 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 84.6652 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 104.4566 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.6546 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.0343 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4985 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.2412 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0284 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 102.5295 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0065 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 154.2631 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -103.2359 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 103.2428 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.4877 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) 0.0134 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -51.4918 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 62.4551 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -171.7297 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -166.6831 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -52.7362 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 73.079 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 70.7502 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -175.3029 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -49.4877 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 49.4699 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -70.7776 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 175.2675 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -73.0962 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 166.6563 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 52.7014 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 171.7127 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 51.4651 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -62.4897 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -108.3724 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 57.8958 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 160.6159 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.1159 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 6.5623 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 172.8305 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -166.3486 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0243 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0178 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 166.3907 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -57.9292 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 33.1091 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -172.8048 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 108.3457 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -160.616 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -6.5299 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 1.443438 0.913280 -0.277009 2 1 0 1.881643 1.531935 0.500977 3 1 0 1.233420 1.425167 -1.209391 4 6 0 1.647504 -0.457655 -0.268497 5 1 0 1.597278 -1.019916 -1.194123 6 1 0 2.245075 -0.912529 0.516357 7 6 0 -0.644623 1.359608 0.500335 8 1 0 -0.243350 1.051884 1.459151 9 1 0 -0.755224 2.434780 0.382026 10 6 0 -1.426419 0.497013 -0.246447 11 1 0 -2.067545 0.912409 -1.022646 12 6 0 -1.218969 -0.894804 -0.238259 13 1 0 -1.709533 -1.487966 -1.008711 14 6 0 -0.221269 -1.483394 0.517381 15 1 0 0.070956 -1.061151 1.472022 16 1 0 -0.013016 -2.545280 0.411355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086288 0.000000 3 H 1.084193 1.832199 0.000000 4 C 1.386065 2.146015 2.145173 0.000000 5 H 2.145230 3.076715 2.472055 1.084179 0.000000 6 H 2.146073 2.471381 3.076764 1.086278 1.832189 7 C 2.272327 2.532137 2.540572 3.024466 3.682315 8 H 2.424606 2.379946 3.072671 2.973012 3.836682 9 H 2.753798 2.789686 2.739823 3.816079 4.466927 10 C 2.900050 3.545840 2.977159 3.218832 3.513105 11 H 3.589286 4.278005 3.345768 4.030806 4.146590 12 C 3.218553 4.006162 3.512774 2.899773 2.976673 13 H 4.030211 4.929048 4.145792 3.588753 3.344914 14 C 3.024294 3.676237 3.682064 2.272016 2.539916 15 H 2.973414 3.308415 3.837066 2.424689 3.072408 16 H 3.815329 4.496827 4.465968 2.752763 2.738128 6 7 8 9 10 6 H 0.000000 7 C 3.676033 0.000000 8 H 3.307573 1.083994 0.000000 9 H 4.497145 1.087301 1.826093 0.000000 10 C 4.006064 1.383098 2.148627 2.144859 0.000000 11 H 4.929262 2.131705 3.083254 2.452122 1.089073 12 C 3.545330 2.440854 2.760910 3.418470 1.407216 13 H 4.277369 3.394103 3.832867 4.269987 2.145074 14 C 2.531549 2.874402 2.704635 3.956705 2.440867 15 H 2.379533 2.704867 2.136322 3.753958 2.761004 16 H 2.788526 3.956640 3.753733 5.035149 3.418473 11 12 13 14 15 11 H 0.000000 12 C 2.145078 0.000000 13 H 2.426967 1.089078 0.000000 14 C 3.394155 1.383054 2.131644 0.000000 15 H 3.832948 2.148637 3.083236 1.083985 0.000000 16 H 4.270018 2.144853 2.452074 1.087296 1.826117 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 -1.576220 -0.693771 -0.227495 2 1 0 -2.075133 -1.236800 0.570143 3 1 0 -1.473466 -1.236459 -1.160450 4 6 0 -1.576895 0.692294 -0.227187 5 1 0 -1.474572 1.235596 -1.159815 6 1 0 -2.075905 1.234581 0.570882 7 6 0 0.447792 -1.437045 0.489714 8 1 0 0.126888 -1.068085 1.457150 9 1 0 0.395860 -2.517491 0.379424 10 6 0 1.323144 -0.702953 -0.289918 11 1 0 1.871276 -1.212529 -1.081098 12 6 0 1.322171 0.704262 -0.290050 13 1 0 1.869358 1.214437 -1.081504 14 6 0 0.446206 1.437356 0.489754 15 1 0 0.126059 1.068236 1.457370 16 1 0 0.392448 2.517657 0.378983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401827 3.4582284 2.2555422 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.978624507284 -1.311036457778 -0.429902437581 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.978624507284 -1.311036457778 -0.429902437581 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.978624507284 -1.311036457778 -0.429902437581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.978624507284 -1.311036457778 -0.429902437581 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.921432951601 -2.337213882683 1.077413990035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.921432951601 -2.337213882683 1.077413990035 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.784446888947 -2.336568328738 -2.192931915732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.784446888947 -2.336568328738 -2.192931915732 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.979899642827 1.308246962940 -0.429320496633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.979899642827 1.308246962940 -0.429320496633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.979899642827 1.308246962940 -0.429320496633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.979899642827 1.308246962940 -0.429320496633 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.786537081129 2.334938919935 -2.191733310177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.786537081129 2.334938919935 -2.191733310177 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.922891896314 2.333019634818 1.078811087173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.922891896314 2.333019634818 1.078811087173 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 0.846204262605 -2.715622209843 0.925426212364 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 0.846204262605 -2.715622209843 0.925426212364 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 0.846204262605 -2.715622209843 0.925426212364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 0.846204262605 -2.715622209843 0.925426212364 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.239783075859 -2.018388588247 2.753613971203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.239783075859 -2.018388588247 2.753613971203 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 0.748066183594 -4.757367949039 0.717007364489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 0.748066183594 -4.757367949039 0.717007364489 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 2.500379466878 -1.328389228946 -0.547866158851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 26 SP 3 bf 59 - 62 2.500379466878 -1.328389228946 -0.547866158851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 27 SP 1 bf 63 - 66 2.500379466878 -1.328389228946 -0.547866158851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 2.500379466878 -1.328389228946 -0.547866158851 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 3.536198571445 -2.291348052955 -2.042978623072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 3.536198571445 -2.291348052955 -2.042978623072 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 2.498541776412 1.330862122912 -0.548115511543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 2.498541776412 1.330862122912 -0.548115511543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 2.498541776412 1.330862122912 -0.548115511543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 2.498541776412 1.330862122912 -0.548115511543 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.532574966533 2.294953124836 -2.043746029573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.532574966533 2.294953124836 -2.043746029573 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 0.843206857887 2.716208618249 0.925501525806 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 0.843206857887 2.716208618249 0.925501525806 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 0.843206857887 2.716208618249 0.925501525806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 0.843206857887 2.716208618249 0.925501525806 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 0.238217480955 2.018673686102 2.754030557329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 0.238217480955 2.018673686102 2.754030557329 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.741619257579 4.757682590758 0.716174106958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 0.741619257579 4.757682590758 0.716174106958 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9814931320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jr814\Desktop\3rd year computational lab\Exercise1\TS_UNFREEZE_OPT+FREQ_6-31G_JIAJUNREN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885592 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35005 -0.33746 Alpha occ. eigenvalues -- -0.33508 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20354 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43181 0.46604 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55561 0.57713 0.58426 0.61581 0.62703 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67244 0.67542 0.73025 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95407 Alpha virt. eigenvalues -- 0.96126 0.98968 1.00753 1.05967 1.07046 Alpha virt. eigenvalues -- 1.11173 1.16084 1.23216 1.28853 1.38671 Alpha virt. eigenvalues -- 1.39796 1.49550 1.52971 1.60923 1.61227 Alpha virt. eigenvalues -- 1.73960 1.76506 1.82973 1.92175 1.93228 Alpha virt. eigenvalues -- 1.96105 1.97576 1.99285 2.03562 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13054 2.19523 2.19775 2.25198 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52852 2.57660 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05001 4.12013 4.22897 4.27925 4.28740 Alpha virt. eigenvalues -- 4.43252 4.53694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.00008 -0.00002 0.69931 0.70493 0.00068 2 2S 0.00058 -0.00060 0.03458 0.03565 -0.00005 3 2PX 0.00004 -0.00003 0.00018 0.00020 -0.00016 4 2PY -0.00007 0.00004 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00322 0.00274 -0.00786 -0.01601 0.00013 7 3PX -0.00147 0.00105 -0.00044 -0.00101 0.00037 8 3PY -0.00008 -0.00054 0.00109 -0.00230 0.00014 9 3PZ -0.00037 0.00033 -0.00016 -0.00044 -0.00030 10 4XX -0.00001 0.00002 -0.00668 -0.00650 -0.00009 11 4YY 0.00019 -0.00018 -0.00653 -0.00591 -0.00007 12 4ZZ 0.00012 -0.00018 -0.00647 -0.00628 -0.00012 13 4XY -0.00002 -0.00009 0.00008 -0.00001 -0.00001 14 4XZ -0.00006 0.00008 -0.00009 -0.00010 -0.00001 15 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 16 2 H 1S 0.00016 -0.00013 -0.00018 0.00005 0.00003 17 2S 0.00024 -0.00044 0.00189 0.00191 0.00032 18 3 H 1S 0.00023 -0.00021 -0.00016 0.00005 -0.00011 19 2S 0.00018 -0.00024 0.00186 0.00183 -0.00006 20 4 C 1S -0.00008 0.00003 0.70462 -0.69962 0.00067 21 2S -0.00081 -0.00020 0.03485 -0.03539 -0.00005 22 2PX -0.00005 0.00000 0.00018 -0.00020 -0.00016 23 2PY -0.00008 0.00001 0.00027 0.00026 0.00004 24 2PZ 0.00000 -0.00001 0.00009 -0.00010 0.00006 25 3S 0.00419 0.00062 -0.00798 0.01595 0.00013 26 3PX 0.00180 0.00012 -0.00044 0.00101 0.00037 27 3PY 0.00022 0.00050 -0.00107 -0.00230 -0.00014 28 3PZ 0.00049 0.00008 -0.00016 0.00044 -0.00029 29 4XX 0.00002 0.00001 -0.00673 0.00645 -0.00008 30 4YY -0.00026 -0.00005 -0.00658 0.00586 -0.00007 31 4ZZ -0.00020 -0.00009 -0.00652 0.00623 -0.00012 32 4XY 0.00003 0.00009 -0.00008 -0.00001 0.00001 33 4XZ 0.00009 0.00003 -0.00009 0.00010 -0.00001 34 4YZ 0.00000 0.00002 -0.00003 0.00000 -0.00004 35 5 H 1S -0.00031 -0.00005 -0.00016 -0.00005 -0.00011 36 2S -0.00028 -0.00011 0.00187 -0.00181 -0.00006 37 6 H 1S -0.00020 -0.00003 -0.00018 -0.00006 0.00003 38 2S -0.00044 -0.00025 0.00190 -0.00190 0.00031 39 7 C 1S -0.48083 0.86824 -0.00015 -0.00018 -0.02237 40 2S -0.02450 0.04342 -0.00041 -0.00065 -0.00141 41 2PX 0.00020 -0.00016 0.00003 0.00000 -0.00021 42 2PY -0.00023 0.00007 -0.00007 -0.00006 -0.00012 43 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 44 3S 0.01096 -0.01428 0.00171 0.00309 0.00305 45 3PX -0.00017 0.00009 -0.00078 -0.00084 0.00094 46 3PY 0.00230 -0.00105 0.00063 0.00113 0.00077 47 3PZ -0.00041 0.00066 -0.00021 -0.00040 -0.00067 48 4XX 0.00431 -0.00812 0.00001 0.00001 0.00005 49 4YY 0.00418 -0.00787 -0.00014 -0.00018 0.00015 50 4ZZ 0.00425 -0.00795 -0.00012 -0.00016 0.00010 51 4XY -0.00009 0.00015 -0.00008 -0.00012 -0.00003 52 4XZ 0.00006 -0.00020 0.00004 0.00005 0.00008 53 4YZ -0.00004 0.00001 -0.00005 -0.00007 0.00004 54 8 H 1S -0.00020 -0.00005 -0.00016 -0.00023 -0.00006 55 2S -0.00208 0.00229 -0.00020 -0.00029 -0.00003 56 9 H 1S 0.00012 -0.00020 -0.00003 -0.00003 -0.00004 57 2S -0.00069 0.00214 0.00002 -0.00004 0.00005 58 10 C 1S -0.01416 0.02699 -0.00074 -0.00027 0.70412 59 2S -0.00053 0.00089 -0.00011 -0.00006 0.03484 60 2PX -0.00005 0.00017 0.00010 0.00006 -0.00018 61 2PY -0.00013 0.00015 0.00000 0.00001 -0.00020 62 2PZ 0.00009 -0.00023 0.00003 -0.00001 -0.00003 63 3S -0.00422 0.00425 0.00008 -0.00085 -0.00763 64 3PX 0.00185 -0.00154 0.00010 0.00054 0.00072 65 3PY 0.00045 -0.00083 -0.00010 -0.00013 0.00084 66 3PZ -0.00171 0.00137 -0.00019 -0.00044 -0.00032 67 4XX 0.00020 -0.00041 -0.00007 -0.00004 -0.00677 68 4YY 0.00032 -0.00043 -0.00005 -0.00006 -0.00679 69 4ZZ 0.00022 -0.00045 -0.00009 -0.00004 -0.00672 70 4XY 0.00004 -0.00010 0.00001 -0.00001 0.00004 71 4XZ -0.00007 0.00006 0.00002 0.00000 -0.00011 72 4YZ -0.00006 0.00010 -0.00005 -0.00005 -0.00001 73 11 H 1S 0.00000 -0.00009 0.00002 0.00000 -0.00028 74 2S -0.00030 0.00033 -0.00022 -0.00024 0.00144 75 12 C 1S 0.02631 0.01535 -0.00074 0.00026 0.69895 76 2S 0.00092 0.00047 -0.00011 0.00006 0.03458 77 2PX 0.00013 0.00012 0.00010 -0.00006 -0.00018 78 2PY -0.00019 -0.00006 0.00000 0.00001 0.00020 79 2PZ -0.00020 -0.00014 0.00003 0.00001 -0.00003 80 3S 0.00583 0.00136 0.00008 0.00085 -0.00751 81 3PX -0.00238 -0.00032 0.00011 -0.00054 0.00071 82 3PY 0.00082 0.00046 0.00009 -0.00013 -0.00086 83 3PZ 0.00218 0.00026 -0.00019 0.00043 -0.00031 84 4XX -0.00039 -0.00024 -0.00007 0.00004 -0.00672 85 4YY -0.00049 -0.00020 -0.00005 0.00006 -0.00675 86 4ZZ -0.00042 -0.00026 -0.00009 0.00004 -0.00667 87 4XY 0.00009 0.00006 -0.00001 -0.00001 -0.00004 88 4XZ 0.00009 0.00002 0.00002 0.00000 -0.00011 89 4YZ -0.00011 -0.00005 0.00005 -0.00005 0.00001 90 13 H 1S -0.00005 -0.00008 0.00002 0.00001 -0.00027 91 2S 0.00043 0.00012 -0.00022 0.00024 0.00143 92 14 C 1S 0.86836 0.48062 -0.00015 0.00018 -0.02220 93 2S 0.04381 0.02380 -0.00042 0.00065 -0.00140 94 2PX -0.00026 -0.00003 0.00003 0.00000 -0.00021 95 2PY -0.00023 0.00006 0.00007 -0.00006 0.00012 96 2PZ -0.00002 -0.00005 0.00002 0.00002 0.00014 97 3S -0.01687 -0.00629 0.00174 -0.00308 0.00301 98 3PX 0.00019 -0.00001 -0.00078 0.00083 0.00093 99 3PY 0.00250 -0.00033 -0.00063 0.00112 -0.00075 100 3PZ 0.00070 0.00035 -0.00021 0.00040 -0.00066 101 4XX -0.00796 -0.00459 0.00001 -0.00001 0.00005 102 4YY -0.00772 -0.00445 -0.00014 0.00018 0.00015 103 4ZZ -0.00782 -0.00448 -0.00012 0.00016 0.00010 104 4XY -0.00016 -0.00008 0.00008 -0.00012 0.00003 105 4XZ -0.00016 -0.00014 0.00004 -0.00005 0.00008 106 4YZ -0.00004 0.00001 0.00005 -0.00007 -0.00004 107 15 H 1S 0.00014 -0.00014 -0.00016 0.00023 -0.00006 108 2S 0.00298 0.00083 -0.00021 0.00029 -0.00003 109 16 H 1S -0.00021 -0.00010 -0.00003 0.00003 -0.00004 110 2S 0.00173 0.00145 0.00002 0.00005 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.00022 -0.04153 -0.14970 0.01802 0.02231 2 2S 0.00007 0.07960 0.28899 -0.03359 -0.04547 3 2PX 0.00013 0.00918 -0.01684 -0.00853 0.02040 4 2PY -0.00001 0.01984 0.08737 0.02133 -0.02996 5 2PZ -0.00009 0.00176 -0.00260 -0.00264 0.01736 6 3S -0.00057 0.05796 0.23102 -0.03587 -0.03708 7 3PX -0.00065 0.00181 -0.00290 -0.00523 0.00806 8 3PY -0.00047 0.00105 0.00505 0.00322 -0.00616 9 3PZ 0.00097 0.00130 0.00140 -0.00220 0.00752 10 4XX 0.00007 -0.00216 -0.01340 0.00006 0.00307 11 4YY 0.00003 0.00160 0.00687 0.00194 -0.00157 12 4ZZ 0.00005 -0.00052 -0.00155 -0.00057 0.00041 13 4XY -0.00005 0.00059 0.00153 0.00055 -0.00043 14 4XZ 0.00002 -0.00097 -0.00500 0.00037 0.00199 15 4YZ -0.00002 0.00014 0.00048 0.00016 -0.00042 16 2 H 1S -0.00009 0.02142 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0.00622 -0.00491 37 6 H 1S 0.00009 0.02143 0.08387 0.01645 -0.00699 38 2S 0.00061 0.00360 0.01791 0.00588 -0.00064 39 7 C 1S 0.02123 -0.08945 0.01307 0.12989 -0.10560 40 2S 0.00122 0.16886 -0.02587 -0.25187 0.20958 41 2PX 0.00014 0.03873 -0.03402 -0.04389 -0.02452 42 2PY 0.00008 0.04436 -0.01088 -0.00923 -0.04439 43 2PZ -0.00009 -0.02992 0.01187 0.02709 0.05891 44 3S -0.00447 0.13537 -0.01880 -0.22827 0.19634 45 3PX -0.00095 0.00220 -0.00886 -0.00242 -0.01348 46 3PY -0.00145 0.01392 -0.00222 -0.00112 -0.01589 47 3PZ 0.00061 -0.00216 0.00057 -0.00186 0.01917 48 4XX 0.00002 -0.00415 0.00124 0.00657 -0.00921 49 4YY -0.00004 0.00149 -0.00058 -0.00060 0.00260 50 4ZZ -0.00008 -0.00134 -0.00005 0.00114 -0.00082 51 4XY 0.00005 0.00440 -0.00300 -0.00356 -0.00213 52 4XZ -0.00017 -0.00660 0.00251 0.00810 -0.00291 53 4YZ -0.00007 -0.00184 0.00102 -0.00086 0.00706 54 8 H 1S 0.00014 0.04773 0.00013 -0.07383 0.10582 55 2S 0.00023 0.00747 0.00283 -0.00933 0.04699 56 9 H 1S 0.00002 0.04009 -0.00425 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0.09867 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07498 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.08943 0.00000 84 4XX -0.00691 0.00000 0.00000 0.00000 -0.00345 85 4YY -0.00214 0.00000 0.00000 0.00000 -0.00143 86 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00188 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.03074 0.02513 0.02149 0.05179 0.04232 91 2S 0.01154 0.01638 0.01381 0.03549 0.03461 92 14 C 1S -0.00060 -0.00141 -0.00078 -0.00087 0.00022 93 2S 0.01187 0.02039 0.01123 0.01204 0.00456 94 2PX 0.01858 -0.00178 0.01937 0.03550 0.00495 95 2PY 0.01221 0.02036 0.00099 0.00945 0.00957 96 2PZ 0.01316 0.03037 0.01090 0.00044 0.00775 97 3S 0.01485 0.02311 0.00878 0.01334 -0.00507 98 3PX 0.01297 0.00350 0.00900 0.02074 -0.00320 99 3PY 0.00944 0.00842 -0.00242 0.00428 0.00698 100 3PZ 0.00551 0.01440 0.00435 0.00146 0.00466 101 4XX 0.00037 -0.00086 0.00073 0.00091 0.00091 102 4YY -0.00035 -0.00002 -0.00043 0.00003 -0.00082 103 4ZZ -0.00025 0.00004 0.00009 -0.00060 0.00017 104 4XY 0.00096 0.00025 -0.00003 0.00125 0.00024 105 4XZ 0.00093 0.00023 0.00103 -0.00006 0.00026 106 4YZ 0.00074 0.00115 -0.00003 0.00004 0.00022 107 15 H 1S -0.00019 -0.00024 -0.00002 -0.00040 -0.00112 108 2S -0.00346 -0.00314 0.00014 -0.00601 -0.00369 109 16 H 1S -0.00019 -0.00015 -0.00048 -0.00005 -0.00272 110 2S -0.00267 -0.00205 -0.00618 -0.00010 -0.00812 81 82 83 84 85 81 3PX 0.11150 82 3PY 0.00000 0.04791 83 3PZ 0.00000 0.00000 0.08313 84 4XX 0.00000 0.00000 0.00000 0.00089 85 4YY 0.00000 0.00000 0.00000 -0.00007 0.00115 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00008 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00884 0.01092 0.02307 -0.00030 -0.00094 91 2S 0.00564 0.01008 0.02224 0.00041 -0.00160 92 14 C 1S -0.00092 -0.00042 0.00016 -0.00002 0.00001 93 2S 0.01217 0.00474 0.00100 0.00033 -0.00035 94 2PX 0.00574 0.00893 0.01353 -0.00069 -0.00007 95 2PY 0.00609 -0.00020 -0.00103 0.00063 -0.00048 96 2PZ 0.01273 0.00351 0.00278 0.00072 -0.00009 97 3S 0.01586 0.00224 0.00024 0.00076 -0.00077 98 3PX 0.02177 0.00761 0.01398 -0.00128 0.00026 99 3PY 0.00354 -0.00009 -0.00055 0.00040 -0.00082 100 3PZ 0.01141 0.00134 0.00764 0.00104 -0.00028 101 4XX -0.00151 0.00062 0.00131 -0.00001 -0.00003 102 4YY 0.00017 -0.00047 0.00019 -0.00004 0.00005 103 4ZZ 0.00104 -0.00029 -0.00102 0.00005 -0.00008 104 4XY 0.00002 0.00000 0.00013 -0.00003 0.00000 105 4XZ -0.00002 0.00011 0.00007 0.00000 -0.00007 106 4YZ 0.00017 0.00000 0.00004 -0.00001 0.00000 107 15 H 1S -0.00025 -0.00049 -0.00225 0.00001 -0.00001 108 2S -0.00126 -0.00045 -0.00783 0.00010 -0.00028 109 16 H 1S -0.00037 -0.00045 0.00034 -0.00001 0.00010 110 2S -0.00298 -0.00322 0.00166 -0.00023 0.00096 86 87 88 89 90 86 4ZZ 0.00094 87 4XY 0.00000 0.00095 88 4XZ 0.00000 0.00000 0.00067 89 4YZ 0.00000 0.00000 0.00000 0.00116 90 13 H 1S 0.00187 0.00108 0.00192 0.00213 0.21730 91 2S 0.00282 0.00025 0.00033 0.00049 0.11673 92 14 C 1S 0.00000 -0.00009 -0.00008 -0.00008 0.00000 93 2S -0.00006 0.00095 0.00078 0.00080 -0.00024 94 2PX 0.00014 0.00016 0.00014 0.00129 -0.00034 95 2PY 0.00031 -0.00001 0.00105 -0.00001 -0.00001 96 2PZ -0.00052 0.00132 -0.00007 0.00003 -0.00039 97 3S -0.00029 0.00050 0.00024 0.00045 -0.00442 98 3PX 0.00065 0.00001 0.00000 0.00035 -0.00289 99 3PY 0.00011 -0.00001 0.00013 -0.00002 -0.00020 100 3PZ -0.00083 0.00026 0.00003 0.00003 -0.00200 101 4XX 0.00002 -0.00001 0.00000 -0.00008 0.00003 102 4YY -0.00009 0.00001 -0.00011 0.00001 -0.00001 103 4ZZ 0.00003 -0.00011 0.00002 -0.00002 0.00007 104 4XY -0.00005 0.00001 0.00000 0.00002 -0.00001 105 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00006 106 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 107 15 H 1S 0.00008 -0.00001 0.00005 0.00000 0.00000 108 2S 0.00080 -0.00005 0.00019 -0.00003 0.00042 109 16 H 1S -0.00001 0.00003 -0.00001 0.00002 -0.00002 110 2S -0.00027 0.00007 -0.00006 0.00006 -0.00110 91 92 93 94 95 91 2S 0.16668 92 14 C 1S 0.00027 2.05425 93 2S -0.00402 -0.01359 0.32094 94 2PX -0.00545 0.00000 0.00000 0.34493 95 2PY -0.00013 0.00000 0.00000 0.00000 0.41154 96 2PZ -0.00538 0.00000 0.00000 0.00000 0.00000 97 3S -0.01661 -0.03429 0.23880 0.00000 0.00000 98 3PX -0.01156 0.00000 0.00000 0.12172 0.00000 99 3PY -0.00053 0.00000 0.00000 0.00000 0.09040 100 3PZ -0.00658 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00021 -0.00095 -0.00940 0.00000 0.00000 102 4YY -0.00041 -0.00152 0.00139 0.00000 0.00000 103 4ZZ 0.00084 -0.00138 -0.00125 0.00000 0.00000 104 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 106 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00039 -0.00201 0.03247 0.00960 0.01230 108 2S 0.00464 -0.00097 0.01562 0.00595 0.00788 109 16 H 1S -0.00099 -0.00197 0.03177 0.00027 0.09680 110 2S -0.00521 -0.00116 0.01562 -0.00004 0.06063 96 97 98 99 100 96 2PZ 0.39500 97 3S 0.00000 0.29361 98 3PX 0.00000 0.00000 0.14698 99 3PY 0.00000 0.00000 0.00000 0.06340 100 3PZ 0.10191 0.00000 0.00000 0.00000 0.09031 101 4XX 0.00000 -0.00736 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00149 0.00000 0.00000 0.00000 103 4ZZ 0.00000 -0.00031 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07673 0.04030 0.00518 0.00532 0.04265 108 2S 0.04559 0.01783 0.00461 0.00552 0.03913 109 16 H 1S 0.00120 0.03598 0.00015 0.05192 0.00020 110 2S 0.00080 0.01330 -0.00028 0.04997 0.00009 101 102 103 104 105 101 4XX 0.00137 102 4YY -0.00013 0.00173 103 4ZZ -0.00004 -0.00024 0.00147 104 4XY 0.00000 0.00000 0.00000 0.00043 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00093 -0.00111 0.00482 0.00021 0.00092 108 2S -0.00101 -0.00283 0.00486 0.00005 0.00015 109 16 H 1S -0.00095 0.00733 -0.00109 0.00000 0.00001 110 2S -0.00144 0.00615 -0.00311 0.00000 0.00000 106 107 108 109 110 106 4YZ 0.00060 107 15 H 1S 0.00155 0.21517 108 2S 0.00028 0.10602 0.13733 109 16 H 1S 0.00012 -0.00053 -0.00827 0.21453 110 2S 0.00001 -0.00859 -0.02577 0.10829 0.14219 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57337 4 2PY 0.74476 5 2PZ 0.71320 6 3S 0.60742 7 3PX 0.41477 8 3PY 0.22767 9 3PZ 0.31602 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00728 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52920 17 2S 0.32549 18 3 H 1S 0.52903 19 2S 0.31875 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57338 23 2PY 0.74476 24 2PZ 0.71321 25 3S 0.60740 26 3PX 0.41476 27 3PY 0.22773 28 3PZ 0.31601 29 4XX -0.02015 30 4YY 0.00175 31 4ZZ 0.00728 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52904 36 2S 0.31872 37 6 H 1S 0.52921 38 2S 0.32548 39 7 C 1S 1.99218 40 2S 0.70172 41 2PX 0.60044 42 2PY 0.73028 43 2PZ 0.69990 44 3S 0.62303 45 3PX 0.37683 46 3PY 0.28777 47 3PZ 0.31369 48 4XX -0.01613 49 4YY 0.01097 50 4ZZ 0.00286 51 4XY 0.00384 52 4XZ 0.00452 53 4YZ 0.00496 54 8 H 1S 0.53077 55 2S 0.31342 56 9 H 1S 0.53023 57 2S 0.32951 58 10 C 1S 1.99185 59 2S 0.70935 60 2PX 0.64243 61 2PY 0.75039 62 2PZ 0.67933 63 3S 0.49132 64 3PX 0.32131 65 3PY 0.19549 66 3PZ 0.29031 67 4XX -0.01237 68 4YY 0.00187 69 4ZZ -0.00541 70 4XY 0.00867 71 4XZ 0.00529 72 4YZ 0.00988 73 11 H 1S 0.53358 74 2S 0.34594 75 12 C 1S 1.99185 76 2S 0.70934 77 2PX 0.64243 78 2PY 0.75038 79 2PZ 0.67937 80 3S 0.49129 81 3PX 0.32125 82 3PY 0.19558 83 3PZ 0.29024 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 H 1S 0.53357 91 2S 0.34594 92 14 C 1S 1.99218 93 2S 0.70172 94 2PX 0.60051 95 2PY 0.73015 96 2PZ 0.69999 97 3S 0.62304 98 3PX 0.37679 99 3PY 0.28784 100 3PZ 0.31366 101 4XX -0.01613 102 4YY 0.01096 103 4ZZ 0.00288 104 4XY 0.00384 105 4XZ 0.00452 106 4YZ 0.00496 107 15 H 1S 0.53077 108 2S 0.31340 109 16 H 1S 0.53023 110 2S 0.32948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023057 0.376819 0.382178 0.570245 -0.034301 -0.038181 2 H 0.376819 0.570651 -0.042357 -0.038188 0.004827 -0.008125 3 H 0.382178 -0.042357 0.553324 -0.034308 -0.007935 0.004828 4 C 0.570245 -0.038188 -0.034308 5.023140 0.382185 0.376817 5 H -0.034301 0.004827 -0.007935 0.382185 0.553317 -0.042362 6 H -0.038181 -0.008125 0.004828 0.376817 -0.042362 0.570653 7 C 0.090664 -0.008627 -0.007000 -0.014191 0.000601 0.000868 8 H -0.013434 -0.002765 0.000917 -0.006337 -0.000001 0.000434 9 H -0.004590 0.000387 -0.000778 0.000937 -0.000023 -0.000025 10 C -0.013604 0.000308 -0.002509 -0.022222 0.000448 0.000524 11 H 0.000599 -0.000044 0.000399 -0.000100 -0.000006 0.000006 12 C -0.022235 0.000524 0.000449 -0.013625 -0.002517 0.000309 13 H -0.000100 0.000006 -0.000006 0.000602 0.000400 -0.000044 14 C -0.014204 0.000869 0.000601 0.090630 -0.007011 -0.008632 15 H -0.006333 0.000433 -0.000001 -0.013432 0.000918 -0.002769 16 H 0.000938 -0.000025 -0.000023 -0.004602 -0.000781 0.000387 7 8 9 10 11 12 1 C 0.090664 -0.013434 -0.004590 -0.013604 0.000599 -0.022235 2 H -0.008627 -0.002765 0.000387 0.000308 -0.000044 0.000524 3 H -0.007000 0.000917 -0.000778 -0.002509 0.000399 0.000449 4 C -0.014191 -0.006337 0.000937 -0.022222 -0.000100 -0.013625 5 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002517 6 H 0.000868 0.000434 -0.000025 0.000524 0.000006 0.000309 7 C 5.097494 0.370656 0.362284 0.564506 -0.059615 -0.043038 8 H 0.370656 0.564577 -0.043164 -0.029619 0.005453 -0.013401 9 H 0.362284 -0.043164 0.573322 -0.026900 -0.007309 0.005467 10 C 0.564506 -0.029619 -0.026900 4.789080 0.369499 0.546467 11 H -0.059615 0.005453 -0.007309 0.369499 0.617443 -0.045289 12 C -0.043038 -0.013401 0.005467 0.546467 -0.045289 4.789069 13 H 0.006652 -0.000012 -0.000159 -0.045291 -0.008002 0.369503 14 C -0.030615 0.005843 0.000390 -0.043036 0.006653 0.564505 15 H 0.005834 0.005139 -0.000092 -0.013394 -0.000012 -0.029618 16 H 0.000390 -0.000092 -0.000007 0.005465 -0.000159 -0.026896 13 14 15 16 1 C -0.000100 -0.014204 -0.006333 0.000938 2 H 0.000006 0.000869 0.000433 -0.000025 3 H -0.000006 0.000601 -0.000001 -0.000023 4 C 0.000602 0.090630 -0.013432 -0.004602 5 H 0.000400 -0.007011 0.000918 -0.000781 6 H -0.000044 -0.008632 -0.002769 0.000387 7 C 0.006652 -0.030615 0.005834 0.000390 8 H -0.000012 0.005843 0.005139 -0.000092 9 H -0.000159 0.000390 -0.000092 -0.000007 10 C -0.045291 -0.043036 -0.013394 0.005465 11 H -0.008002 0.006653 -0.000012 -0.000159 12 C 0.369503 0.564505 -0.029618 -0.026896 13 H 0.617447 -0.059620 0.005452 -0.007310 14 C -0.059620 5.097585 0.370666 0.362289 15 H 0.005452 0.370666 0.564540 -0.043162 16 H -0.007310 0.362289 -0.043162 0.573300 Mulliken charges: 1 1 C -0.297517 2 H 0.145308 3 H 0.152220 4 C -0.297549 5 H 0.152240 6 H 0.145314 7 C -0.336861 8 H 0.155807 9 H 0.140261 10 C -0.079723 11 H 0.120484 12 C -0.079674 13 H 0.120483 14 C -0.336912 15 H 0.155831 16 H 0.140287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000011 4 C 0.000005 7 C -0.040794 10 C 0.040762 12 C 0.040809 14 C -0.040793 APT charges: 1 1 C -0.008249 2 H 0.004278 3 H -0.005184 4 C -0.008349 5 H -0.005145 6 H 0.004297 7 C 0.067054 8 H -0.004494 9 H 0.002102 10 C -0.060572 11 H 0.005103 12 C -0.060704 13 H 0.005093 14 C 0.067100 15 H -0.004453 16 H 0.002121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009154 4 C -0.009197 7 C 0.064662 10 C -0.055469 12 C -0.055610 14 C 0.064768 Electronic spatial extent (au): = 615.1614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0004 Z= 0.0066 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6387 YY= -35.6272 ZZ= -36.6989 XY= -0.0038 XZ= -2.5883 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0278 ZZ= 0.9560 XY= -0.0038 XZ= -2.5883 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6355 YYY= -0.0002 ZZZ= 0.1695 XYY= -1.1122 XXY= -0.0033 XXZ= -1.8811 XZZ= -1.1880 YZZ= 0.0010 YYZ= -1.1637 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1585 YYYY= -313.5773 ZZZZ= -102.6130 XXXY= -0.0124 XXXZ= -16.8022 YYYX= -0.0232 YYYZ= -0.0141 ZZZX= -2.7270 ZZZY= 0.0002 XXYY= -122.2817 XXZZ= -82.8089 YYZZ= -71.9648 XXYZ= -0.0025 YYXZ= -4.1394 ZZXY= 0.0005 N-N= 2.239814931320D+02 E-N=-9.900872674854D+02 KE= 2.321593540013D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884693 2 O -10.185291 15.882453 3 O -10.180974 15.878643 4 O -10.180383 15.889376 5 O -10.175703 15.876229 6 O -10.175200 15.885938 7 O -0.800262 1.459455 8 O -0.739315 1.504163 9 O -0.710797 1.510879 10 O -0.617143 1.380725 11 O -0.575814 1.289962 12 O -0.514844 1.306506 13 O -0.484992 0.939426 14 O -0.458415 0.945751 15 O -0.421552 1.228826 16 O -0.401231 1.247931 17 O -0.399902 1.130159 18 O -0.361256 1.135908 19 O -0.350046 1.226280 20 O -0.337460 1.174027 21 O -0.335082 0.968423 22 O -0.221100 1.137813 23 O -0.218924 1.196109 24 V -0.008601 1.398194 25 V 0.019581 1.404210 26 V 0.096112 0.931843 27 V 0.109809 0.882105 28 V 0.125100 1.613561 29 V 0.143898 0.879571 30 V 0.146745 1.063258 31 V 0.152168 0.997888 32 V 0.172588 1.036906 33 V 0.203535 1.222059 34 V 0.205529 0.992463 35 V 0.239712 1.091798 36 V 0.250025 1.128556 37 V 0.293471 1.369494 38 V 0.324240 1.238544 39 V 0.364907 1.499070 40 V 0.431814 1.411332 41 V 0.466039 1.532453 42 V 0.505000 1.574745 43 V 0.523909 1.618802 44 V 0.555612 1.879863 45 V 0.577129 1.939591 46 V 0.584262 1.751147 47 V 0.615808 1.783496 48 V 0.627032 2.387895 49 V 0.643085 2.068227 50 V 0.657930 2.211955 51 V 0.672440 1.947763 52 V 0.675420 2.385078 53 V 0.730250 2.462917 54 V 0.745289 2.539817 55 V 0.821016 2.570323 56 V 0.854562 2.813939 57 V 0.864380 2.532535 58 V 0.864600 2.888639 59 V 0.867203 2.865780 60 V 0.884808 2.849853 61 V 0.893860 2.572663 62 V 0.938564 2.742369 63 V 0.954073 2.626018 64 V 0.961263 2.620681 65 V 0.989682 2.655339 66 V 1.007527 2.267313 67 V 1.059668 2.315856 68 V 1.070461 2.305408 69 V 1.111732 2.483407 70 V 1.160837 2.262649 71 V 1.232157 2.332425 72 V 1.288534 2.253063 73 V 1.386712 2.461791 74 V 1.397959 2.553853 75 V 1.495505 2.678749 76 V 1.529714 2.643649 77 V 1.609232 2.800237 78 V 1.612273 2.739901 79 V 1.739604 2.933856 80 V 1.765059 2.937683 81 V 1.829726 3.011968 82 V 1.921750 3.075540 83 V 1.932277 3.255111 84 V 1.961048 3.111327 85 V 1.975760 3.274175 86 V 1.992847 3.312992 87 V 2.035621 3.415014 88 V 2.053437 3.288598 89 V 2.090325 3.447408 90 V 2.130541 3.536825 91 V 2.195229 3.547561 92 V 2.197748 3.484824 93 V 2.251981 3.599164 94 V 2.277806 3.511788 95 V 2.278323 3.519800 96 V 2.431922 3.691518 97 V 2.528520 4.114982 98 V 2.576598 4.024234 99 V 2.604582 4.394954 100 V 2.609240 3.964896 101 V 2.671198 4.158331 102 V 2.700700 4.543526 103 V 2.870210 4.727170 104 V 3.050012 4.809361 105 V 4.120131 10.153613 106 V 4.228973 10.370513 107 V 4.279252 10.129182 108 V 4.287400 10.294583 109 V 4.432525 10.396436 110 V 4.536940 10.242865 Total kinetic energy from orbitals= 2.321593540013D+02 Exact polarizability: 76.075 -0.007 80.745 -6.781 -0.005 50.532 Approx polarizability: 130.584 -0.009 137.841 -12.363 -0.007 74.234 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 --- -526.6964 -9.8262 -1.2691 0.0004 0.0005 0.0006 Low frequencies --- 8.0428 136.1520 201.4861 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9325090 3.1375554 0.8392519 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 -- -526.6964 136.1511 201.4850 Red. masses -- 8.2208 2.2121 3.8187 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.7981 0.7838 0.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.10 0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 2 1 -0.09 0.05 -0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 3 1 -0.12 0.04 -0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 4 6 0.38 0.10 0.12 0.09 0.05 -0.16 0.06 0.16 0.13 5 1 -0.12 -0.04 -0.02 0.20 -0.19 -0.29 -0.09 0.29 0.19 6 1 -0.09 -0.05 -0.06 0.06 0.30 -0.34 0.04 0.01 0.22 7 6 -0.36 0.12 -0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 8 1 0.18 -0.04 0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 9 1 -0.24 0.10 -0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 10 6 -0.01 0.07 -0.02 0.03 0.02 -0.04 0.09 -0.05 0.06 11 1 0.09 -0.01 0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 12 6 -0.01 -0.07 -0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 13 1 0.09 0.01 0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 14 6 -0.36 -0.12 -0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 15 1 0.18 0.04 0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 16 1 -0.24 -0.10 -0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 4 5 6 A A A Frequencies -- 283.8276 374.9238 405.1502 Red. masses -- 2.7342 2.5517 2.9192 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3240 0.1107 2.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 0.10 0.07 2 1 0.01 0.00 0.14 -0.04 -0.01 0.01 0.31 0.04 0.06 3 1 -0.27 0.00 0.05 -0.10 -0.01 -0.01 0.35 0.09 0.09 4 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 0.10 -0.07 5 1 -0.27 -0.01 0.05 -0.10 0.01 -0.01 -0.35 0.09 -0.09 6 1 0.01 0.00 0.14 -0.04 0.01 0.01 -0.31 0.04 -0.06 7 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 0.04 -0.04 0.03 8 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 0.28 -0.09 0.13 9 1 -0.04 -0.03 -0.27 -0.06 0.20 0.33 -0.12 -0.03 -0.07 10 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 -0.06 -0.05 11 1 0.37 0.03 0.22 0.15 -0.12 0.06 -0.14 -0.02 -0.16 12 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 -0.06 0.05 13 1 0.37 -0.03 0.22 0.15 0.12 0.06 0.14 -0.02 0.16 14 6 -0.05 0.04 -0.16 -0.01 -0.22 0.03 -0.04 -0.04 -0.03 15 1 -0.14 0.14 -0.16 0.00 -0.47 -0.06 -0.28 -0.09 -0.13 16 1 -0.04 0.03 -0.27 -0.06 -0.20 0.33 0.12 -0.03 0.07 7 8 9 A A A Frequencies -- 490.9870 590.0410 626.6755 Red. masses -- 2.5056 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6443 0.0112 1.6380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 2 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 -0.45 -0.06 -0.25 3 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 0.06 0.07 4 6 0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 -0.06 0.07 6 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 -0.45 0.06 -0.25 7 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 -0.02 8 1 0.31 0.09 0.14 0.07 0.48 -0.21 0.02 -0.03 0.00 9 1 -0.06 0.03 0.09 -0.13 0.04 0.33 -0.02 0.01 -0.06 10 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 0.02 0.00 -0.01 11 1 -0.40 0.04 -0.34 0.21 -0.01 -0.10 0.04 -0.01 0.00 12 6 0.14 0.00 0.14 -0.10 -0.11 0.11 0.02 0.00 -0.01 13 1 0.40 0.04 0.34 -0.21 -0.02 0.10 0.04 0.01 0.00 14 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 -0.02 15 1 -0.31 0.09 -0.14 -0.07 0.48 0.21 0.02 0.03 0.00 16 1 0.06 0.03 -0.09 0.12 0.04 -0.33 -0.02 -0.01 -0.06 10 11 12 A A A Frequencies -- 695.9532 782.2981 814.9276 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0297 0.4986 0.1781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 2 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.33 -0.13 0.09 3 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.34 0.05 0.06 4 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 5 1 0.02 0.00 0.01 0.02 0.02 0.03 0.34 -0.05 0.06 6 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.33 0.13 0.09 7 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 8 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 9 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.28 0.03 -0.06 10 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 11 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.00 12 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 13 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.00 14 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 15 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.18 -0.31 -0.15 -0.19 16 1 0.32 0.09 0.28 0.43 0.10 0.31 -0.28 -0.03 -0.06 13 14 15 A A A Frequencies -- 856.5986 911.2983 949.9800 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2567 14.1620 17.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 2 1 -0.13 0.43 0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 3 1 0.08 -0.43 0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 4 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 5 1 0.08 0.43 0.24 0.35 0.12 0.11 -0.10 -0.04 -0.03 6 1 -0.13 -0.43 0.18 0.35 0.11 0.14 -0.14 -0.04 -0.05 7 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 8 1 -0.07 0.02 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 9 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 10 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 11 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 12 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 13 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 14 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 15 1 -0.07 -0.02 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 16 17 18 A A A Frequencies -- 971.3116 984.0126 994.3361 Red. masses -- 1.2904 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6643 IR Inten -- 0.1094 2.7775 1.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 -0.02 0.04 -0.05 0.01 0.04 2 1 0.06 -0.01 0.03 -0.39 0.06 -0.17 -0.27 -0.06 -0.15 3 1 0.11 -0.04 0.05 -0.04 0.07 -0.03 0.54 -0.01 0.12 4 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 0.05 0.01 -0.04 5 1 0.11 0.04 0.05 0.04 0.07 0.03 -0.54 -0.01 -0.12 6 1 0.06 0.01 0.03 0.39 0.06 0.17 0.27 -0.06 0.15 7 6 -0.01 0.07 -0.05 0.06 0.00 0.04 -0.04 0.01 -0.02 8 1 -0.19 -0.07 -0.07 -0.20 0.02 -0.07 0.19 -0.05 0.08 9 1 0.55 0.03 0.01 -0.32 0.04 -0.19 0.15 -0.01 0.06 10 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 -0.01 -0.01 11 1 -0.30 0.07 -0.16 0.26 -0.04 0.19 0.11 0.01 0.06 12 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 -0.01 0.01 13 1 -0.30 -0.07 -0.16 -0.26 -0.04 -0.19 -0.11 0.01 -0.06 14 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 0.04 0.01 0.02 15 1 -0.20 0.07 -0.07 0.20 0.02 0.07 -0.19 -0.05 -0.08 16 1 0.55 -0.03 0.01 0.32 0.04 0.19 -0.15 -0.01 -0.06 19 20 21 A A A Frequencies -- 1012.2262 1016.8705 1110.0287 Red. masses -- 1.1873 1.1260 1.6473 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.5816 5.1369 1.5834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 0.01 0.00 2 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 -0.07 0.03 -0.03 3 1 0.30 -0.13 0.09 0.13 0.02 0.03 -0.05 0.03 -0.02 4 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.00 5 1 0.30 0.13 0.09 -0.14 0.02 -0.03 -0.05 -0.03 -0.02 6 1 0.28 0.09 0.11 0.22 0.02 0.10 -0.07 -0.03 -0.03 7 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 0.07 0.03 -0.05 8 1 0.45 0.02 0.14 -0.34 0.11 -0.18 0.19 0.25 -0.10 9 1 0.08 -0.06 0.19 0.00 -0.03 0.08 -0.15 0.05 -0.02 10 6 0.01 -0.01 0.01 0.04 0.01 0.04 -0.08 0.10 0.07 11 1 0.08 0.06 0.01 -0.39 0.08 -0.30 0.16 0.55 -0.04 12 6 0.01 0.01 0.01 -0.04 0.01 -0.04 -0.08 -0.10 0.07 13 1 0.08 -0.06 0.01 0.39 0.08 0.30 0.16 -0.55 -0.04 14 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 0.07 -0.03 -0.05 15 1 0.45 -0.01 0.14 0.34 0.11 0.18 0.19 -0.25 -0.10 16 1 0.08 0.06 0.19 0.00 -0.03 -0.08 -0.15 -0.05 -0.01 22 23 24 A A A Frequencies -- 1114.4173 1255.9579 1260.3168 Red. masses -- 1.5289 1.4096 1.7983 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4873 0.0462 0.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.12 0.02 0.17 0.00 2 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 3 1 0.01 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 4 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 5 1 -0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 6 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 7 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 8 1 0.23 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 9 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 10 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 11 1 0.13 0.32 -0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 12 6 0.02 0.08 -0.04 0.01 0.00 -0.02 -0.04 0.04 0.04 13 1 -0.13 0.32 0.01 0.06 -0.10 -0.06 -0.09 0.25 0.15 14 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 15 1 -0.23 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 16 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 25 26 27 A A A Frequencies -- 1281.0045 1326.6350 1454.2599 Red. masses -- 1.4688 1.5001 1.2165 Frc consts -- 1.4201 1.5555 1.5158 IR Inten -- 0.2664 1.5374 0.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 2 1 -0.08 0.12 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 3 1 0.02 -0.10 0.03 0.08 0.21 -0.05 -0.01 -0.01 0.00 4 6 -0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.02 -0.10 -0.03 0.08 -0.21 -0.05 0.01 -0.01 0.00 6 1 0.08 0.13 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 7 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 8 1 0.25 0.27 -0.14 -0.19 -0.23 0.11 0.10 0.36 -0.10 9 1 -0.05 0.01 -0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 10 6 -0.05 0.02 0.08 0.05 0.01 -0.06 -0.05 -0.06 0.05 11 1 -0.23 -0.42 0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 12 6 0.05 0.02 -0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.05 13 1 0.23 -0.42 -0.24 0.21 -0.42 -0.22 -0.11 0.34 0.09 14 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 15 1 -0.25 0.27 0.14 -0.19 0.23 0.11 -0.10 0.36 0.10 16 1 0.04 0.01 0.04 0.03 0.02 0.08 -0.20 0.05 0.40 28 29 30 A A A Frequencies -- 1492.8239 1513.9561 1567.6661 Red. masses -- 1.1082 1.6242 1.4398 Frc consts -- 1.4551 2.1934 2.0848 IR Inten -- 1.1843 6.8902 2.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 2 1 0.02 0.38 0.31 0.02 0.10 0.10 -0.03 -0.27 -0.27 3 1 0.19 0.40 -0.24 0.08 0.10 -0.06 -0.18 -0.27 0.20 4 6 0.01 -0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 5 1 -0.19 0.40 0.24 0.08 -0.10 -0.06 -0.18 0.27 0.20 6 1 -0.02 0.38 -0.31 0.02 -0.10 0.09 -0.03 0.27 -0.27 7 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.05 8 1 -0.01 0.00 0.00 -0.08 -0.30 0.05 -0.03 -0.32 0.08 9 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.09 0.02 0.26 10 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.05 0.02 11 1 0.00 0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 12 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 13 1 0.00 0.01 0.00 -0.15 0.22 0.13 0.04 -0.06 -0.01 14 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.05 15 1 0.01 0.00 0.00 -0.08 0.30 0.05 -0.03 0.32 0.08 16 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.09 -0.02 0.25 31 32 33 A A A Frequencies -- 1612.9348 1616.7425 3152.3841 Red. masses -- 2.4761 2.3696 1.0816 Frc consts -- 3.7953 3.6493 6.3326 IR Inten -- 1.2995 0.6292 4.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.22 -0.24 -0.01 0.00 -0.01 0.02 0.02 -0.03 3 1 -0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 4 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 6 1 0.04 0.22 -0.24 0.01 0.00 0.01 -0.02 0.02 0.03 7 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 0.01 0.00 8 1 0.06 0.36 -0.07 -0.05 -0.38 0.03 -0.02 0.03 0.06 9 1 0.07 -0.07 -0.21 -0.16 0.08 0.33 -0.01 -0.20 -0.02 10 6 0.06 0.16 -0.04 -0.11 -0.10 0.11 0.03 -0.03 -0.04 11 1 -0.10 -0.15 0.05 0.09 0.37 -0.04 -0.34 0.31 0.49 12 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 -0.03 -0.03 0.04 13 1 -0.10 0.14 0.05 -0.09 0.37 0.04 0.34 0.31 -0.49 14 6 -0.06 0.08 0.06 -0.10 0.10 0.10 0.00 0.01 0.00 15 1 0.06 -0.35 -0.07 0.06 -0.39 -0.03 0.02 0.03 -0.06 16 1 0.07 0.06 -0.21 0.16 0.08 -0.33 0.01 -0.20 0.02 34 35 36 A A A Frequencies -- 3161.9066 3162.7800 3170.0495 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2048 6.2752 6.2862 IR Inten -- 3.0021 23.4062 26.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 2 1 -0.24 -0.27 0.41 -0.03 -0.03 0.05 -0.08 -0.09 0.14 3 1 0.05 -0.19 -0.34 0.01 -0.02 -0.04 0.02 -0.07 -0.13 4 6 -0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 5 1 -0.05 -0.18 0.33 0.01 0.03 -0.05 -0.02 -0.07 0.12 6 1 0.24 -0.26 -0.40 -0.04 0.04 0.06 0.08 -0.09 -0.13 7 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.02 0.03 -0.03 8 1 0.05 -0.06 -0.13 0.10 -0.12 -0.29 -0.12 0.15 0.35 9 1 0.01 0.15 0.02 0.02 0.48 0.06 -0.02 -0.50 -0.06 10 6 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 11 1 -0.05 0.04 0.07 0.19 -0.18 -0.28 0.09 -0.08 -0.12 12 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 13 1 0.05 0.05 -0.08 0.19 0.18 -0.28 -0.08 -0.07 0.12 14 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 -0.02 0.03 0.03 15 1 -0.04 -0.05 0.12 0.10 0.12 -0.29 0.12 0.15 -0.35 16 1 -0.01 0.14 -0.02 0.02 -0.48 0.06 0.03 -0.51 0.06 37 38 39 A A A Frequencies -- 3174.0687 3177.0796 3238.6029 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4407 6.8868 IR Inten -- 10.4333 7.5565 1.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 2 1 -0.24 -0.26 0.40 -0.06 -0.07 0.10 -0.17 -0.19 0.27 3 1 0.05 -0.20 -0.36 0.01 -0.05 -0.09 -0.06 0.27 0.47 4 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 5 1 0.05 0.20 -0.36 0.01 0.05 -0.10 0.06 0.27 -0.46 6 1 -0.24 0.26 0.40 -0.06 0.07 0.10 0.17 -0.19 -0.27 7 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 8 1 0.01 -0.02 -0.04 -0.09 0.11 0.26 0.06 -0.07 -0.17 9 1 0.00 -0.01 0.00 -0.01 -0.28 -0.03 -0.01 -0.16 -0.02 10 6 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 11 1 -0.10 0.09 0.14 0.28 -0.26 -0.40 0.01 -0.01 -0.02 12 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 13 1 -0.09 -0.09 0.14 0.28 0.26 -0.40 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 15 1 0.01 0.02 -0.04 -0.09 -0.11 0.26 -0.06 -0.07 0.17 16 1 0.00 0.01 0.00 -0.02 0.28 -0.03 0.01 -0.15 0.01 40 41 42 A A A Frequencies -- 3244.4002 3246.7671 3262.8987 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9110 6.9191 7.0053 IR Inten -- 8.1497 15.9338 22.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.07 2 1 0.01 0.02 -0.02 0.07 0.08 -0.12 -0.19 -0.22 0.31 3 1 0.01 -0.04 -0.06 0.02 -0.10 -0.17 -0.06 0.28 0.47 4 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 5 1 0.01 0.04 -0.07 -0.02 -0.10 0.16 -0.06 -0.28 0.48 6 1 0.02 -0.02 -0.03 -0.07 0.08 0.12 -0.19 0.22 0.31 7 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 8 1 -0.17 0.19 0.49 0.16 -0.18 -0.46 -0.02 0.02 0.06 9 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 0.05 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 0.01 14 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 15 1 -0.17 -0.18 0.48 -0.17 -0.19 0.48 -0.02 -0.02 0.06 16 1 0.03 -0.42 0.04 0.02 -0.39 0.04 0.00 -0.05 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.82148 521.86872 800.13632 X 0.99977 -0.00015 -0.02153 Y 0.00015 1.00000 -0.00002 Z 0.02153 0.00002 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16597 0.10825 Rotational constants (GHZ): 4.34018 3.45823 2.25554 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.4 (Joules/Mol) 88.19991 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.89 289.89 408.36 539.43 582.92 (Kelvin) 706.42 848.94 901.65 1001.32 1125.55 1172.50 1232.45 1311.15 1366.81 1397.50 1415.77 1430.63 1456.37 1463.05 1597.08 1603.40 1807.04 1813.31 1843.08 1908.73 2092.35 2147.84 2178.24 2255.52 2320.65 2326.13 4535.57 4549.27 4550.53 4560.99 4566.77 4571.10 4659.62 4667.96 4671.37 4694.58 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.807 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.963 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.119 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.895119D-51 -51.048119 -117.542639 Total V=0 0.400670D+14 13.602787 31.321574 Vib (Bot) 0.205315D-63 -63.687579 -146.646070 Vib (Bot) 1 0.149499D+01 0.174637 0.402117 Vib (Bot) 2 0.989065D+00 -0.004775 -0.010995 Vib (Bot) 3 0.676014D+00 -0.170044 -0.391541 Vib (Bot) 4 0.483951D+00 -0.315199 -0.725773 Vib (Bot) 5 0.438262D+00 -0.358266 -0.824938 Vib (Bot) 6 0.337408D+00 -0.471844 -1.086461 Vib (Bot) 7 0.255655D+00 -0.592345 -1.363925 Vib (V=0) 0.919024D+01 0.963327 2.218142 Vib (V=0) 1 0.207638D+01 0.317308 0.730628 Vib (V=0) 2 0.160826D+01 0.206357 0.475156 Vib (V=0) 3 0.134083D+01 0.127374 0.293289 Vib (V=0) 4 0.119585D+01 0.077677 0.178858 Vib (V=0) 5 0.116489D+01 0.066283 0.152623 Vib (V=0) 6 0.110320D+01 0.042652 0.098211 Vib (V=0) 7 0.106157D+01 0.025948 0.059748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149163D+06 5.173662 11.912798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024103 0.000006176 -0.000003238 2 1 -0.000016657 0.000002980 0.000003537 3 1 -0.000012407 -0.000000062 0.000006424 4 6 -0.000012689 -0.000001866 0.000011591 5 1 -0.000000349 0.000002165 -0.000005268 6 1 0.000010444 0.000002395 -0.000002414 7 6 -0.000021567 -0.000022923 0.000007649 8 1 0.000007461 0.000000383 -0.000008011 9 1 0.000015391 0.000000162 -0.000006939 10 6 0.000017679 0.000009574 0.000004950 11 1 0.000005454 0.000001039 -0.000004496 12 6 -0.000032132 -0.000004343 0.000000657 13 1 -0.000000254 0.000001422 -0.000000246 14 6 0.000020316 -0.000001343 -0.000012774 15 1 0.000003735 0.000007091 -0.000001415 16 1 -0.000008528 -0.000002850 0.000009994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032132 RMS 0.000010595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018064 RMS 0.000006036 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 --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01975 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04905 Eigenvalues --- 0.04977 0.05161 0.05470 0.05596 0.05757 Eigenvalues --- 0.06091 0.06512 0.07463 0.09212 0.12103 Eigenvalues --- 0.12616 0.14100 0.16767 0.35287 0.35379 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46063 Eigenvalues --- 0.46279 0.50298 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D31 1 -0.58177 -0.58144 0.18740 -0.18733 -0.17757 D39 D30 D42 A13 A26 1 0.17756 -0.15021 0.15018 0.11882 0.11864 Angle between quadratic step and forces= 48.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027657 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R2 2.04883 0.00000 0.00000 -0.00002 -0.00002 2.04881 R3 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R4 4.29408 -0.00002 0.00000 -0.00041 -0.00041 4.29367 R5 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R6 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R7 4.29349 0.00001 0.00000 0.00020 0.00020 4.29369 R8 2.04845 0.00000 0.00000 -0.00002 -0.00002 2.04844 R9 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R10 2.61368 -0.00002 0.00000 -0.00005 -0.00005 2.61363 R11 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.65925 0.00000 0.00000 0.00001 0.00001 2.65926 R13 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R14 2.61359 0.00001 0.00000 0.00003 0.00003 2.61363 R15 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.00993 0.00000 0.00000 0.00002 0.00002 2.00996 A2 2.09383 0.00000 0.00000 0.00010 0.00010 2.09393 A3 1.58462 -0.00001 0.00000 -0.00016 -0.00016 1.58446 A4 2.09530 0.00000 0.00000 0.00004 0.00004 2.09534 A5 1.59425 -0.00001 0.00000 -0.00026 -0.00026 1.59399 A6 1.90441 0.00000 0.00000 0.00003 0.00003 1.90444 A7 2.09541 0.00000 0.00000 -0.00007 -0.00007 2.09534 A8 2.09394 0.00000 0.00000 0.00000 0.00000 2.09393 A9 1.90452 -0.00001 0.00000 -0.00008 -0.00008 1.90444 A10 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A11 1.59387 0.00000 0.00000 0.00011 0.00011 1.59398 A12 1.58431 0.00001 0.00000 0.00015 0.00015 1.58446 A13 1.47733 -0.00001 0.00000 0.00008 0.00008 1.47740 A14 1.82397 -0.00002 0.00000 -0.00050 -0.00050 1.82347 A15 1.78463 0.00001 0.00000 0.00009 0.00009 1.78472 A16 1.99831 0.00000 0.00000 0.00002 0.00002 1.99834 A17 2.10573 0.00000 0.00000 0.00003 0.00003 2.10576 A18 2.09493 0.00000 0.00000 0.00008 0.00008 2.09501 A19 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A20 2.12984 0.00000 0.00000 -0.00003 -0.00003 2.12981 A21 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 A22 2.05801 0.00001 0.00000 0.00003 0.00003 2.05804 A23 2.12991 -0.00001 0.00000 -0.00010 -0.00010 2.12981 A24 2.07106 0.00001 0.00000 0.00005 0.00005 2.07111 A25 1.78465 0.00001 0.00000 0.00006 0.00006 1.78472 A26 1.47769 -0.00001 0.00000 -0.00029 -0.00029 1.47740 A27 1.82311 0.00001 0.00000 0.00037 0.00037 1.82348 A28 2.10582 0.00000 0.00000 -0.00006 -0.00006 2.10576 A29 2.09499 0.00000 0.00000 0.00002 0.00002 2.09501 A30 1.99838 0.00000 0.00000 -0.00004 -0.00004 1.99834 D1 -2.69202 -0.00001 0.00000 -0.00031 -0.00031 -2.69233 D2 0.00050 -0.00001 0.00000 -0.00049 -0.00049 0.00001 D3 1.78948 -0.00001 0.00000 -0.00036 -0.00036 1.78912 D4 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D5 2.69240 0.00000 0.00000 -0.00007 -0.00007 2.69233 D6 -1.80181 0.00001 0.00000 0.00006 0.00006 -1.80174 D7 1.80193 0.00000 0.00000 -0.00018 -0.00018 1.80174 D8 -1.78875 0.00000 0.00000 -0.00036 -0.00036 -1.78911 D9 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D10 -0.89870 0.00000 0.00000 0.00010 0.00010 -0.89860 D11 1.09005 0.00000 0.00000 0.00014 0.00014 1.09019 D12 -2.99725 0.00000 0.00000 0.00005 0.00005 -2.99720 D13 -2.90917 0.00000 0.00000 0.00009 0.00009 -2.90907 D14 -0.92042 0.00000 0.00000 0.00013 0.00013 -0.92029 D15 1.27547 0.00000 0.00000 0.00004 0.00004 1.27551 D16 1.23482 0.00000 0.00000 0.00016 0.00016 1.23498 D17 -3.05961 0.00000 0.00000 0.00019 0.00019 -3.05942 D18 -0.86372 0.00000 0.00000 0.00010 0.00010 -0.86362 D19 0.86341 0.00000 0.00000 0.00020 0.00020 0.86361 D20 -1.23530 0.00000 0.00000 0.00032 0.00032 -1.23499 D21 3.05899 0.00000 0.00000 0.00042 0.00042 3.05941 D22 -1.27577 0.00000 0.00000 0.00025 0.00025 -1.27552 D23 2.90870 0.00000 0.00000 0.00037 0.00037 2.90907 D24 0.91981 0.00000 0.00000 0.00047 0.00047 0.92028 D25 2.99695 0.00000 0.00000 0.00024 0.00024 2.99719 D26 0.89824 0.00000 0.00000 0.00036 0.00036 0.89859 D27 -1.09065 0.00000 0.00000 0.00046 0.00046 -1.09019 D28 -1.89146 0.00000 0.00000 0.00032 0.00032 -1.89113 D29 1.01047 0.00001 0.00000 0.00030 0.00031 1.01078 D30 2.80328 0.00001 0.00000 0.00017 0.00017 2.80344 D31 -0.57798 0.00001 0.00000 0.00015 0.00015 -0.57783 D32 0.11453 -0.00001 0.00000 -0.00019 -0.00019 0.11434 D33 3.01646 -0.00001 0.00000 -0.00021 -0.00021 3.01625 D34 -2.90333 0.00000 0.00000 -0.00029 -0.00029 -2.90362 D35 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D36 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D37 2.90407 -0.00001 0.00000 -0.00044 -0.00044 2.90363 D38 -1.01105 0.00001 0.00000 0.00028 0.00028 -1.01077 D39 0.57786 0.00000 0.00000 -0.00004 -0.00004 0.57783 D40 -3.01601 -0.00001 0.00000 -0.00024 -0.00024 -3.01625 D41 1.89099 0.00000 0.00000 0.00015 0.00015 1.89114 D42 -2.80328 0.00000 0.00000 -0.00017 -0.00017 -2.80345 D43 -0.11397 -0.00001 0.00000 -0.00037 -0.00037 -0.11434 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-3.829230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2723 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0842 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,14) 2.272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.084 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3831 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3831 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9675 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.7918 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0518 -DE/DX = 0.0 ! ! A5 A(3,1,7) 91.3439 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.1148 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0583 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9737 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.1211 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1617 -DE/DX = 0.0 ! ! A11 A(5,4,14) 91.3221 -DE/DX = 0.0 ! ! A12 A(6,4,14) 90.7741 -DE/DX = 0.0 ! ! A13 A(1,7,8) 84.6446 -DE/DX = 0.0 ! ! A14 A(1,7,9) 104.5057 -DE/DX = 0.0 ! ! A15 A(1,7,10) 102.2516 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.495 -DE/DX = 0.0 ! ! A17 A(8,7,10) 120.6492 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.0307 -DE/DX = 0.0 ! ! A19 A(7,10,11) 118.6655 -DE/DX = 0.0 ! ! A20 A(7,10,12) 122.0308 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.9161 -DE/DX = 0.0 ! ! A22 A(10,12,13) 117.9154 -DE/DX = 0.0 ! ! A23 A(10,12,14) 122.0351 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.6632 -DE/DX = 0.0 ! ! A25 A(4,14,12) 102.253 -DE/DX = 0.0 ! ! A26 A(4,14,15) 84.6652 -DE/DX = 0.0 ! ! A27 A(4,14,16) 104.4566 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.6546 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.0343 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.2412 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0284 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.5295 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0065 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 154.2631 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -103.2359 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 103.2428 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.4877 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) 0.0134 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -51.4918 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 62.4551 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -171.7297 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -166.6831 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -52.7362 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 73.079 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 70.7502 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -175.3029 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -49.4877 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 49.4699 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -70.7776 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 175.2675 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -73.0962 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 166.6563 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 52.7014 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 171.7127 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 51.4651 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -62.4897 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -108.3724 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 57.8958 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 160.6159 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.1159 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 6.5623 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 172.8305 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -166.3486 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0243 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0178 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 166.3907 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -57.9292 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.1091 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -172.8048 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 108.3457 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -160.616 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -6.5299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H10|JR814|31-Oct -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.4434384057,0.913279803,-0.277008 7372|H,1.8816433668,1.5319353245,0.5009774596|H,1.2334204309,1.4251674 527,-1.2093913713|C,1.6475037302,-0.457654872,-0.2684974847|H,1.597278 4733,-1.0199158959,-1.19412338|H,2.24507548,-0.9125291215,0.5163571479 |C,-0.6446226859,1.3596084326,0.500334971|H,-0.2433496662,1.0518836325 ,1.4591506979|H,-0.755223713,2.4347797592,0.3820257397|C,-1.4264188394 ,0.4970128599,-0.24644669|H,-2.0675445691,0.9124089219,-1.0226457078|C ,-1.2189692353,-0.8948036613,-0.2382591466|H,-1.7095326555,-1.48796633 44,-1.0087111268|C,-0.2212688308,-1.4833943819,0.5173810372|H,0.070956 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