Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5908. 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 08-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.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 -1.45641 -0.69088 -0.25406 H -1.29274 -1.24307 -1.17162 H -1.98401 -1.24703 0.51067 C -1.45648 0.69088 -0.25398 H -1.98391 1.24692 0.51093 H -1.29293 1.24321 -1.17147 C 1.26021 0.70554 -0.28512 H 1.84632 1.22282 -1.04425 C 0.37967 1.41025 0.50972 H 0.26589 2.48064 0.40083 H 0.06424 1.04027 1.48032 C 1.26021 -0.70557 -0.28508 C 0.37959 -1.41022 0.50975 H 0.26594 -2.48065 0.40099 H 1.84636 -1.2229 -1.04414 H 0.0641 -1.04018 1.48031 Add virtual bond connecting atoms C9 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,9) 2.1147 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4111 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2044 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6484 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 90.078 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9007 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 89.6124 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 109.8885 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.903 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6496 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 109.8857 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2048 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 89.607 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 90.0766 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.1411 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 118.3423 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 120.7123 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 99.9234 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 102.0571 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 87.4015 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 120.9601 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.7642 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.3673 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 120.712 calculate D2E/DX2 analytically ! ! A23 A(7,12,15) 118.3422 calculate D2E/DX2 analytically ! ! A24 A(13,12,15) 120.1412 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 99.9238 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 102.0662 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 87.4008 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 120.9582 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 121.7643 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.3657 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5253 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0045 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -102.4692 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0151 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5056 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 102.0207 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -101.998 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 102.4813 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,9) 0.0075 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) 70.7809 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -54.0686 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,16) -167.414 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,12) -175.0146 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,14) 60.1358 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,16) -53.2096 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,12) -52.0794 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,14) -176.929 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,16) 69.7256 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,7) 52.0675 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,10) 176.9157 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) -69.7376 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,7) 175.0022 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -60.1496 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 53.1972 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,7) -70.7929 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,10) 54.0553 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,11) 167.402 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,4) 109.9304 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -0.6943 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -156.9633 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,4) -59.6298 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -170.2545 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 33.4765 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) -169.7393 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,15) 0.0032 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) 0.0048 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) 169.7473 calculate D2E/DX2 analytically ! ! D38 D(7,12,13,1) 59.6277 calculate D2E/DX2 analytically ! ! D39 D(7,12,13,14) 170.2631 calculate D2E/DX2 analytically ! ! D40 D(7,12,13,16) -33.478 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,1) -109.9309 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 0.7046 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,16) 156.9634 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 -1.456413 -0.690881 -0.254058 2 1 0 -1.292737 -1.243069 -1.171617 3 1 0 -1.984011 -1.247026 0.510665 4 6 0 -1.456479 0.690883 -0.253977 5 1 0 -1.983911 1.246920 0.510926 6 1 0 -1.292931 1.243210 -1.171467 7 6 0 1.260214 0.705535 -0.285123 8 1 0 1.846321 1.222816 -1.044252 9 6 0 0.379670 1.410248 0.509723 10 1 0 0.265891 2.480642 0.400831 11 1 0 0.064244 1.040265 1.480319 12 6 0 1.260211 -0.705566 -0.285076 13 6 0 0.379588 -1.410223 0.509751 14 1 0 0.265935 -2.480650 0.400990 15 1 0 1.846358 -1.222898 -1.044138 16 1 0 0.064099 -1.040182 1.480310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083336 0.000000 3 H 1.082801 1.818777 0.000000 4 C 1.381764 2.146869 2.149060 0.000000 5 H 2.149076 3.083621 2.493946 1.082792 0.000000 6 H 2.146875 2.486279 3.083575 1.083329 1.818767 7 C 3.054669 3.331739 3.869208 2.716911 3.383953 8 H 3.898037 3.993807 4.815530 3.437437 4.133986 9 C 2.892975 3.558643 3.556416 2.114750 2.369218 10 H 3.667938 4.332198 4.355414 2.568768 2.568229 11 H 2.883978 3.753369 3.219826 2.332906 2.275383 12 C 2.716841 2.755432 3.383986 3.054741 3.869128 13 C 2.114653 2.377311 2.369227 2.892934 3.556197 14 H 2.568821 2.536564 2.568290 3.668012 4.355304 15 H 3.437378 3.141747 4.133972 3.898159 4.815515 16 H 2.332810 2.985780 2.275467 2.883833 3.219454 6 7 8 9 10 6 H 0.000000 7 C 2.755585 0.000000 8 H 3.141895 1.089669 0.000000 9 C 2.377372 1.379767 2.145002 0.000000 10 H 2.536392 2.147141 2.483576 1.081918 0.000000 11 H 2.985813 2.158512 3.095575 1.085559 1.811254 12 C 3.331959 1.411101 2.153725 2.425639 3.407501 13 C 3.558725 2.425646 3.391036 2.820471 3.894049 14 H 4.332415 3.407509 4.278084 3.894078 4.961292 15 H 3.994125 2.153723 2.445714 3.391035 4.278086 16 H 3.753309 2.755898 3.830260 2.654474 3.688116 11 12 13 14 15 11 H 0.000000 12 C 2.755881 0.000000 13 C 2.654493 1.379778 0.000000 14 H 3.688153 2.147136 1.081924 0.000000 15 H 3.830238 1.089668 2.145012 2.483560 0.000000 16 H 2.080447 2.158527 1.085564 1.811247 3.095589 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 -1.456413 -0.690882 -0.254058 2 1 0 -1.292737 -1.243070 -1.171617 3 1 0 -1.984011 -1.247027 0.510665 4 6 0 -1.456479 0.690882 -0.253977 5 1 0 -1.983912 1.246919 0.510926 6 1 0 -1.292932 1.243209 -1.171467 7 6 0 1.260214 0.705535 -0.285123 8 1 0 1.846320 1.222817 -1.044252 9 6 0 0.379669 1.410248 0.509723 10 1 0 0.265890 2.480642 0.400831 11 1 0 0.064243 1.040265 1.480319 12 6 0 1.260211 -0.705566 -0.285076 13 6 0 0.379589 -1.410223 0.509751 14 1 0 0.265936 -2.480650 0.400990 15 1 0 1.846358 -1.222897 -1.044138 16 1 0 0.064099 -1.040182 1.480310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991710 3.8662522 2.4557131 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.752221315270 -1.305577215609 -0.480100329436 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 -2.752221315270 -1.305577215609 -0.480100329436 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 -2.752221315270 -1.305577215609 -0.480100329436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.752221315270 -1.305577215609 -0.480100329436 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.442918056817 -2.349061177889 -2.214035550200 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 -2.442918056817 -2.349061177889 -2.214035550200 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.749236596420 -2.356539379941 0.965016708083 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 -3.749236596420 -2.356539379941 0.965016708083 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.752347148052 1.305578324618 -0.479947261619 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 -2.752347148052 1.305578324618 -0.479947261619 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 -2.752347148052 1.305578324618 -0.479947261619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.752347148052 1.305578324618 -0.479947261619 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.749049628794 2.356335550345 0.965509926604 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 -3.749049628794 2.356335550345 0.965509926604 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.443286662510 2.349325221899 -2.213752091280 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 -2.443286662510 2.349325221899 -2.213752091280 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.381458597295 1.333268775980 -0.538804671754 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 2.381458597295 1.333268775980 -0.538804671754 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 2.381458597295 1.333268775980 -0.538804671754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.381458597295 1.333268775980 -0.538804671754 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 3.489039895999 2.310788670921 -1.973350581285 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 3.489039895999 2.310788670921 -1.973350581285 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 0.717471022792 2.664982640358 0.963236586066 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 C9 Shell 24 SP 3 bf 57 - 60 0.717471022792 2.664982640358 0.963236586066 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 C9 Shell 25 SP 1 bf 61 - 64 0.717471022792 2.664982640358 0.963236586066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 0.717471022792 2.664982640358 0.963236586066 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.502459012584 4.687734063170 0.757460528004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.502459012584 4.687734063170 0.757460528004 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 0.121402565045 1.965815842950 2.797397211740 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 0.121402565045 1.965815842950 2.797397211740 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 2.381454062560 -1.333325659864 -0.538715854626 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 2.381454062560 -1.333325659864 -0.538715854626 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 2.381454062560 -1.333325659864 -0.538715854626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 2.381454062560 -1.333325659864 -0.538715854626 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 0.717318332743 -2.664935115454 0.963289498398 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 C13 Shell 36 SP 3 bf 91 - 94 0.717318332743 -2.664935115454 0.963289498398 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 C13 Shell 37 SP 1 bf 95 - 98 0.717318332743 -2.664935115454 0.963289498398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 0.717318332743 -2.664935115454 0.963289498398 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.502546149123 -4.687749082070 0.757760994459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.502546149123 -4.687749082070 0.757760994459 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.489111782077 -2.310940988413 -1.973135152506 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 3.489111782077 -2.310940988413 -1.973135152506 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.121130227313 -1.965659221149 2.797380204205 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 0.121130227313 -1.965659221149 2.797380204205 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 229.2720291031 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) = -234.541373408 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0096 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= 1.10D-01 1.42D-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= 1.32D-02 3.94D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.11D-05 1.88D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.31D-11 1.49D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 251 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 -- -10.18539 -10.18537 -10.17960 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17077 -0.80664 -0.73960 -0.71515 -0.61641 Alpha occ. eigenvalues -- -0.57972 -0.51441 -0.48706 -0.46372 -0.41960 Alpha occ. eigenvalues -- -0.40552 -0.39955 -0.36718 -0.35181 -0.33847 Alpha occ. eigenvalues -- -0.33438 -0.22602 -0.21055 Alpha virt. eigenvalues -- 0.00469 0.02596 0.09396 0.11075 0.13666 Alpha virt. eigenvalues -- 0.14145 0.14606 0.15632 0.17527 0.20467 Alpha virt. eigenvalues -- 0.20497 0.23900 0.25125 0.29660 0.32934 Alpha virt. eigenvalues -- 0.36607 0.43171 0.47492 0.50741 0.51825 Alpha virt. eigenvalues -- 0.56252 0.56580 0.57789 0.61186 0.63289 Alpha virt. eigenvalues -- 0.64117 0.65185 0.68952 0.69689 0.75891 Alpha virt. eigenvalues -- 0.76317 0.82450 0.85018 0.86557 0.86618 Alpha virt. eigenvalues -- 0.87179 0.88495 0.89808 0.93932 0.96297 Alpha virt. eigenvalues -- 0.97064 0.99162 1.02607 1.07148 1.10230 Alpha virt. eigenvalues -- 1.13225 1.18739 1.26079 1.27676 1.40303 Alpha virt. eigenvalues -- 1.45831 1.50177 1.56748 1.63707 1.64406 Alpha virt. eigenvalues -- 1.72911 1.76995 1.80383 1.93443 1.94232 Alpha virt. eigenvalues -- 1.97418 1.97557 2.02709 2.05894 2.07448 Alpha virt. eigenvalues -- 2.09482 2.15021 2.20918 2.21857 2.23709 Alpha virt. eigenvalues -- 2.28197 2.29103 2.45365 2.54454 2.57893 Alpha virt. eigenvalues -- 2.61868 2.61963 2.70347 2.71674 2.87640 Alpha virt. eigenvalues -- 3.05729 4.14064 4.23925 4.28201 4.31149 Alpha virt. eigenvalues -- 4.44568 4.54435 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18537 -10.17960 -10.17900 -10.17127 1 1 C 1S 0.00043 0.00049 0.70333 -0.70094 0.00044 2 2S -0.00074 -0.00037 0.03496 -0.03567 -0.00014 3 2PX 0.00003 0.00004 0.00022 -0.00024 -0.00017 4 2PY 0.00008 -0.00001 -0.00024 -0.00030 -0.00005 5 2PZ 0.00001 0.00000 0.00010 -0.00012 0.00005 6 3S 0.00428 0.00189 -0.00839 0.01675 0.00028 7 3PX 0.00198 0.00063 -0.00065 0.00144 0.00051 8 3PY -0.00038 -0.00061 0.00118 0.00224 0.00014 9 3PZ 0.00090 0.00032 -0.00023 0.00055 -0.00028 10 4XX 0.00004 0.00001 -0.00672 0.00646 -0.00005 11 4YY -0.00022 -0.00010 -0.00655 0.00582 -0.00008 12 4ZZ -0.00013 -0.00013 -0.00651 0.00624 -0.00014 13 4XY -0.00003 -0.00009 0.00010 0.00001 -0.00002 14 4XZ 0.00010 0.00007 -0.00012 0.00012 -0.00002 15 4YZ 0.00000 -0.00003 0.00003 0.00001 0.00005 16 2 H 1S -0.00029 -0.00012 -0.00012 -0.00012 -0.00015 17 2S -0.00015 -0.00014 0.00193 -0.00188 0.00000 18 3 H 1S -0.00024 -0.00009 -0.00016 -0.00009 0.00003 19 2S -0.00044 -0.00038 0.00192 -0.00188 0.00034 20 4 C 1S -0.00040 0.00051 0.70062 0.70365 0.00044 21 2S 0.00072 -0.00041 0.03482 0.03580 -0.00014 22 2PX -0.00003 0.00004 0.00022 0.00024 -0.00017 23 2PY 0.00008 0.00000 0.00024 -0.00030 0.00005 24 2PZ -0.00001 0.00000 0.00010 0.00012 0.00005 25 3S -0.00417 0.00213 -0.00832 -0.01679 0.00028 26 3PX -0.00194 0.00074 -0.00064 -0.00144 0.00051 27 3PY -0.00034 0.00063 -0.00119 0.00224 -0.00014 28 3PZ -0.00088 0.00037 -0.00022 -0.00055 -0.00028 29 4XX -0.00004 0.00001 -0.00669 -0.00648 -0.00005 30 4YY 0.00021 -0.00011 -0.00653 -0.00584 -0.00008 31 4ZZ 0.00013 -0.00014 -0.00648 -0.00627 -0.00014 32 4XY -0.00003 0.00009 -0.00010 0.00001 0.00002 33 4XZ -0.00009 0.00007 -0.00012 -0.00012 -0.00002 34 4YZ 0.00000 0.00003 -0.00003 0.00001 -0.00005 35 5 H 1S 0.00024 -0.00010 -0.00016 0.00009 0.00003 36 2S 0.00042 -0.00040 0.00192 0.00189 0.00034 37 6 H 1S 0.00028 -0.00013 -0.00012 0.00012 -0.00015 38 2S 0.00014 -0.00015 0.00192 0.00189 0.00000 39 7 C 1S -0.01442 0.01565 -0.00054 -0.00026 0.70206 40 2S -0.00049 0.00040 -0.00018 -0.00019 0.03479 41 2PX -0.00007 0.00014 0.00010 0.00005 -0.00023 42 2PY 0.00016 -0.00012 0.00001 -0.00002 0.00023 43 2PZ 0.00014 -0.00020 0.00001 -0.00003 0.00001 44 3S -0.00532 0.00316 0.00020 0.00008 -0.00763 45 3PX 0.00230 -0.00103 -0.00002 0.00021 0.00078 46 3PY -0.00081 0.00074 0.00002 -0.00025 -0.00080 47 3PZ -0.00204 0.00089 -0.00012 -0.00017 -0.00040 48 4XX 0.00023 -0.00027 -0.00004 -0.00002 -0.00672 49 4YY 0.00034 -0.00025 -0.00007 -0.00008 -0.00676 50 4ZZ 0.00025 -0.00030 -0.00013 -0.00008 -0.00667 51 4XY -0.00006 0.00009 0.00000 0.00002 -0.00003 52 4XZ -0.00009 0.00004 0.00002 0.00000 -0.00013 53 4YZ 0.00010 -0.00010 0.00006 0.00005 0.00000 54 8 H 1S 0.00002 -0.00010 0.00003 0.00000 -0.00029 55 2S -0.00034 0.00021 -0.00017 -0.00012 0.00139 56 9 C 1S -0.68265 0.72083 -0.00066 -0.00068 -0.01550 57 2S -0.03487 0.03609 -0.00043 -0.00068 -0.00103 58 2PX 0.00026 -0.00014 -0.00002 -0.00010 -0.00023 59 2PY 0.00028 -0.00003 0.00004 0.00002 0.00012 60 2PZ 0.00005 -0.00011 0.00000 -0.00004 0.00014 61 3S 0.01548 -0.01163 0.00186 0.00318 0.00280 62 3PX -0.00047 0.00028 -0.00086 -0.00101 0.00104 63 3PY -0.00276 0.00041 -0.00055 -0.00085 -0.00073 64 3PZ -0.00092 0.00076 -0.00031 -0.00054 -0.00061 65 4XX 0.00616 -0.00678 0.00002 0.00004 -0.00001 66 4YY 0.00597 -0.00655 -0.00011 -0.00014 0.00010 67 4ZZ 0.00604 -0.00662 -0.00011 -0.00014 0.00005 68 4XY 0.00016 -0.00015 0.00008 0.00013 0.00002 69 4XZ 0.00013 -0.00020 0.00004 0.00006 0.00008 70 4YZ 0.00006 -0.00002 0.00005 0.00007 -0.00006 71 10 H 1S 0.00010 -0.00012 -0.00005 -0.00008 -0.00003 72 2S -0.00126 0.00202 -0.00005 -0.00022 0.00010 73 11 H 1S -0.00023 -0.00008 -0.00015 -0.00018 -0.00006 74 2S -0.00266 0.00169 -0.00015 -0.00021 -0.00001 75 12 C 1S 0.01525 0.01484 -0.00054 0.00026 0.70141 76 2S 0.00051 0.00038 -0.00018 0.00019 0.03475 77 2PX 0.00008 0.00013 0.00010 -0.00005 -0.00023 78 2PY 0.00016 0.00011 -0.00001 -0.00002 -0.00023 79 2PZ -0.00015 -0.00019 0.00001 0.00003 0.00001 80 3S 0.00548 0.00287 0.00020 -0.00008 -0.00762 81 3PX -0.00235 -0.00091 -0.00002 -0.00021 0.00078 82 3PY -0.00085 -0.00070 -0.00002 -0.00025 0.00080 83 3PZ 0.00208 0.00077 -0.00012 0.00017 -0.00040 84 4XX -0.00024 -0.00026 -0.00004 0.00002 -0.00671 85 4YY -0.00036 -0.00023 -0.00007 0.00008 -0.00676 86 4ZZ -0.00027 -0.00028 -0.00013 0.00008 -0.00667 87 4XY -0.00006 -0.00009 0.00000 0.00002 0.00003 88 4XZ 0.00009 0.00004 0.00002 0.00000 -0.00013 89 4YZ 0.00010 0.00009 -0.00006 0.00005 0.00000 90 13 C 1S 0.72100 0.68246 -0.00066 0.00068 -0.01549 91 2S 0.03679 0.03413 -0.00043 0.00068 -0.00103 92 2PX -0.00027 -0.00013 -0.00002 0.00010 -0.00023 93 2PY 0.00028 0.00001 -0.00004 0.00002 -0.00012 94 2PZ -0.00006 -0.00010 0.00000 0.00004 0.00014 95 3S -0.01609 -0.01077 0.00187 -0.00317 0.00280 96 3PX 0.00048 0.00025 -0.00086 0.00100 0.00103 97 3PY -0.00278 -0.00025 0.00055 -0.00085 0.00072 98 3PZ 0.00096 0.00071 -0.00031 0.00054 -0.00061 99 4XX -0.00652 -0.00643 0.00002 -0.00004 -0.00001 100 4YY -0.00632 -0.00622 -0.00011 0.00014 0.00010 101 4ZZ -0.00639 -0.00628 -0.00011 0.00014 0.00005 102 4XY 0.00017 0.00014 -0.00008 0.00013 -0.00002 103 4XZ -0.00014 -0.00020 0.00004 -0.00006 0.00008 104 4YZ 0.00006 0.00001 -0.00005 0.00007 0.00006 105 14 H 1S -0.00011 -0.00012 -0.00006 0.00008 -0.00003 106 2S 0.00136 0.00195 -0.00005 0.00022 0.00010 107 15 H 1S -0.00003 -0.00010 0.00003 0.00000 -0.00029 108 2S 0.00035 0.00019 -0.00017 0.00012 0.00139 109 16 H 1S 0.00023 -0.00009 -0.00015 0.00018 -0.00006 110 2S 0.00275 0.00154 -0.00016 0.00021 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17077 -0.80664 -0.73960 -0.71515 -0.61641 1 1 C 1S 0.00016 -0.05855 -0.14317 -0.02640 0.02799 2 2S -0.00018 0.11070 0.27538 0.04769 -0.05729 3 2PX -0.00016 0.01397 -0.01646 0.01283 0.02364 4 2PY 0.00002 0.02734 0.08455 -0.03132 -0.04149 5 2PZ 0.00009 0.00346 -0.00176 0.00462 0.02564 6 3S 0.00110 0.08255 0.22265 0.05450 -0.04686 7 3PX 0.00105 0.00358 -0.00173 0.00879 0.00833 8 3PY 0.00063 0.00085 0.00429 -0.00542 -0.00932 9 3PZ -0.00110 0.00150 0.00197 0.00225 0.01033 10 4XX -0.00005 -0.00274 -0.01236 0.00044 0.00386 11 4YY -0.00006 0.00220 0.00704 -0.00291 -0.00208 12 4ZZ -0.00009 -0.00119 -0.00213 0.00067 0.00102 13 4XY 0.00005 0.00051 0.00115 -0.00100 -0.00076 14 4XZ -0.00003 -0.00128 -0.00521 -0.00038 0.00289 15 4YZ 0.00004 0.00014 0.00033 -0.00035 -0.00070 16 2 H 1S -0.00029 0.03139 0.07610 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-0.00066 37 6 H 1S 0.00028 0.03139 0.07610 -0.02436 -0.01973 38 2S 0.00017 0.00486 0.01539 -0.00704 -0.00676 39 7 C 1S -0.70170 -0.11680 0.06708 0.07827 0.07743 40 2S -0.03549 0.22489 -0.13078 -0.15647 -0.15434 41 2PX 0.00027 -0.04206 0.00095 0.05000 -0.07583 42 2PY 0.00019 -0.03362 0.02726 -0.09804 0.11881 43 2PZ -0.00011 0.02881 -0.00669 -0.03919 0.08952 44 3S 0.01655 0.14311 -0.09320 -0.09423 -0.13641 45 3PX -0.00233 0.00047 -0.00259 -0.00648 -0.02060 46 3PY -0.00298 -0.00157 0.00362 -0.03074 0.02443 47 3PZ 0.00185 -0.00427 0.00180 0.01147 0.02809 48 4XX 0.00645 -0.00536 0.00504 0.00017 0.00683 49 4YY 0.00611 0.00404 -0.00292 0.00727 -0.00439 50 4ZZ 0.00638 -0.00523 0.00297 -0.00016 0.00527 51 4XY 0.00014 -0.00038 -0.00010 0.00467 -0.00432 52 4XZ 0.00015 -0.00785 0.00396 0.00812 0.00061 53 4YZ -0.00006 -0.00016 0.00074 -0.00306 0.00455 54 8 H 1S 0.00026 0.05031 -0.03709 -0.04877 -0.07936 55 2S -0.00074 0.00404 -0.00784 -0.00497 -0.03103 56 9 C 1S 0.01507 -0.09024 0.02106 0.12969 -0.10336 57 2S 0.00085 0.16848 -0.04222 -0.25020 0.20433 58 2PX 0.00013 0.03131 -0.04630 -0.03613 -0.03148 59 2PY -0.00009 -0.04309 0.01507 0.00665 0.04740 60 2PZ -0.00008 -0.03070 0.01535 0.02922 0.06175 61 3S -0.00445 0.13926 -0.03025 -0.22980 0.19617 62 3PX -0.00112 -0.00075 -0.01126 0.00086 -0.01661 63 3PY 0.00156 -0.01486 0.00372 0.00128 0.01532 64 3PZ 0.00053 -0.00333 0.00075 -0.00039 0.01979 65 4XX 0.00006 -0.00371 0.00211 0.00591 -0.00883 66 4YY 0.00001 0.00110 -0.00073 -0.00020 0.00278 67 4ZZ -0.00003 -0.00133 -0.00006 0.00091 -0.00081 68 4XY -0.00003 -0.00379 0.00422 0.00370 0.00152 69 4XZ -0.00017 -0.00594 0.00395 0.00748 -0.00252 70 4YZ 0.00009 0.00191 -0.00118 0.00077 -0.00721 71 10 H 1S 0.00000 0.04048 -0.00708 -0.08520 0.09969 72 2S -0.00012 0.00814 -0.00243 -0.02139 0.04020 73 11 H 1S 0.00015 0.04848 -0.00346 -0.07284 0.10595 74 2S 0.00026 0.00687 0.00171 -0.00850 0.04716 75 12 C 1S 0.70235 -0.11680 0.06707 -0.07828 0.07743 76 2S 0.03552 0.22489 -0.13076 0.15649 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0.00534 0.15897 -0.38847 100 4YY 0.07709 0.03671 0.12504 -0.41652 -0.44109 101 4ZZ -0.16964 0.00372 -0.13371 0.24788 -0.40811 102 4XY 0.07023 0.04571 0.39110 0.04629 0.03939 103 4XZ -0.03210 -0.05375 -0.20148 -0.40596 -0.03678 104 4YZ 0.02423 -0.03786 -0.34502 -0.05304 -0.04472 105 14 H 1S -0.02162 -0.02875 -0.12588 0.22791 0.04815 106 2S -0.03693 0.17238 0.00830 0.08535 -0.14647 107 15 H 1S 0.06008 0.04405 0.02259 -0.32433 0.10448 108 2S -0.07145 -0.20896 0.01636 -0.08444 -0.19120 109 16 H 1S 0.08011 -0.14138 0.17426 -0.24983 0.06578 110 2S 0.00539 -0.16382 0.18405 -0.00085 -0.08282 106 107 108 109 110 V V V V V Eigenvalues -- 4.23925 4.28201 4.31149 4.44568 4.54435 1 1 C 1S -0.28682 0.07254 0.09966 0.35928 -0.01265 2 2S 1.60562 -0.29301 -0.80916 -1.63100 0.19466 3 2PX -0.05001 -0.02131 0.00822 0.04866 -0.04112 4 2PY 0.06923 -0.01456 0.09470 0.24593 -0.01708 5 2PZ -0.00161 0.00030 0.01895 0.01003 0.01064 6 3S 1.16174 -0.55048 -0.13927 -3.17301 -0.16605 7 3PX 0.15983 -0.09770 0.31959 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0.14224 73 11 H 1S -0.00055 -0.00872 0.21525 74 2S -0.00831 -0.02582 0.10666 0.14012 75 12 C 1S 0.00000 0.00000 0.00000 0.00002 2.05244 76 2S 0.00000 0.00013 0.00000 -0.00029 -0.01368 77 2PX 0.00000 0.00002 0.00001 0.00050 0.00000 78 2PY 0.00000 0.00044 -0.00001 -0.00086 0.00000 79 2PZ 0.00000 0.00002 -0.00001 -0.00061 0.00000 80 3S 0.00012 0.00175 -0.00082 -0.00498 -0.02838 81 3PX -0.00001 -0.00004 0.00017 0.00129 0.00000 82 3PY 0.00026 0.00284 -0.00044 -0.00220 0.00000 83 3PZ -0.00001 -0.00001 -0.00104 -0.00457 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00001 -0.00115 85 4YY 0.00000 -0.00001 0.00000 -0.00003 -0.00135 86 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00125 87 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 91 2S 0.00000 0.00001 0.00000 0.00028 -0.00058 92 2PX 0.00000 0.00000 0.00000 -0.00006 -0.00126 93 2PY 0.00000 0.00005 -0.00001 0.00050 -0.00079 94 2PZ 0.00000 0.00000 -0.00001 -0.00014 -0.00095 95 3S 0.00001 0.00028 0.00018 0.00290 -0.00083 96 3PX 0.00000 0.00002 -0.00011 -0.00036 -0.00100 97 3PY 0.00000 0.00016 0.00085 0.00388 -0.00075 98 3PZ 0.00000 0.00000 -0.00044 -0.00121 -0.00055 99 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00003 100 4YY 0.00000 0.00000 0.00000 -0.00005 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 104 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00007 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 -0.00001 0.00001 -0.00010 0.00017 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00197 108 2S 0.00000 -0.00015 0.00000 -0.00001 -0.00117 109 16 H 1S 0.00000 0.00001 -0.00001 0.00090 0.00000 110 2S -0.00001 -0.00010 0.00090 0.00550 0.00019 76 77 78 79 80 76 2S 0.32623 77 2PX 0.00000 0.37169 78 2PY 0.00000 0.00000 0.41162 79 2PZ 0.00000 0.00000 0.00000 0.38601 80 3S 0.19248 0.00000 0.00000 0.00000 0.20899 81 3PX 0.00000 0.09807 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07627 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.09152 0.00000 84 4XX -0.00636 0.00000 0.00000 0.00000 -0.00320 85 4YY -0.00224 0.00000 0.00000 0.00000 -0.00129 86 4ZZ -0.00430 0.00000 0.00000 0.00000 -0.00208 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 C 1S -0.00062 -0.00142 -0.00075 -0.00094 0.00026 91 2S 0.01230 0.02019 0.01085 0.01307 0.00415 92 2PX 0.01895 -0.00031 0.01848 0.03573 0.00513 93 2PY 0.01134 0.01901 0.00036 0.00905 0.00852 94 2PZ 0.01377 0.03004 0.01100 0.00077 0.00710 95 3S 0.01544 0.02383 0.00845 0.01424 -0.00580 96 3PX 0.01266 0.00227 0.00839 0.02042 -0.00293 97 3PY 0.00867 0.00797 -0.00224 0.00407 0.00617 98 3PZ 0.00597 0.01392 0.00453 0.00096 0.00341 99 4XX 0.00032 -0.00089 0.00066 0.00092 0.00081 100 4YY -0.00038 -0.00009 -0.00036 0.00000 -0.00083 101 4ZZ -0.00019 0.00021 0.00015 -0.00065 0.00030 102 4XY 0.00089 0.00023 -0.00005 0.00124 0.00021 103 4XZ 0.00102 0.00025 0.00102 -0.00004 0.00028 104 4YZ 0.00074 0.00122 -0.00003 0.00005 0.00021 105 14 H 1S -0.00018 -0.00015 -0.00046 -0.00006 -0.00255 106 2S -0.00256 -0.00217 -0.00603 -0.00006 -0.00758 107 15 H 1S 0.03078 0.02802 0.02209 0.04762 0.04370 108 2S 0.01202 0.01850 0.01428 0.03272 0.03733 109 16 H 1S -0.00018 -0.00021 -0.00002 -0.00040 -0.00093 110 2S -0.00328 -0.00260 0.00015 -0.00623 -0.00310 81 82 83 84 85 81 3PX 0.11109 82 3PY 0.00000 0.04935 83 3PZ 0.00000 0.00000 0.09041 84 4XX 0.00000 0.00000 0.00000 0.00088 85 4YY 0.00000 0.00000 0.00000 -0.00008 0.00112 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00006 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 C 1S -0.00073 -0.00041 0.00016 -0.00002 0.00001 91 2S 0.01039 0.00494 0.00122 0.00027 -0.00038 92 2PX 0.00442 0.00828 0.01292 -0.00072 -0.00011 93 2PY 0.00520 -0.00043 -0.00137 0.00064 -0.00040 94 2PZ 0.01085 0.00332 0.00251 0.00079 -0.00017 95 3S 0.01462 0.00223 -0.00005 0.00076 -0.00092 96 3PX 0.01691 0.00686 0.01327 -0.00128 0.00025 97 3PY 0.00305 -0.00008 -0.00078 0.00045 -0.00080 98 3PZ 0.00947 0.00136 0.00713 0.00109 -0.00033 99 4XX -0.00154 0.00055 0.00142 0.00000 -0.00004 100 4YY 0.00011 -0.00049 0.00023 -0.00005 0.00005 101 4ZZ 0.00127 -0.00019 -0.00113 0.00005 -0.00007 102 4XY 0.00002 0.00001 0.00014 -0.00003 0.00000 103 4XZ -0.00002 0.00012 0.00007 -0.00001 -0.00006 104 4YZ 0.00017 0.00002 0.00004 -0.00001 0.00000 105 14 H 1S -0.00028 -0.00088 0.00036 -0.00001 0.00009 106 2S -0.00308 -0.00409 0.00198 -0.00024 0.00093 107 15 H 1S 0.00929 0.01178 0.02061 -0.00017 -0.00085 108 2S 0.00628 0.01106 0.01955 0.00057 -0.00139 109 16 H 1S 0.00020 -0.00036 -0.00252 0.00001 -0.00001 110 2S 0.00068 -0.00022 -0.00936 0.00006 -0.00025 86 87 88 89 90 86 4ZZ 0.00088 87 4XY 0.00000 0.00097 88 4XZ 0.00000 0.00000 0.00068 89 4YZ 0.00000 0.00000 0.00000 0.00115 90 13 C 1S 0.00000 -0.00009 -0.00009 -0.00008 2.05446 91 2S 0.00001 0.00091 0.00084 0.00082 -0.01331 92 2PX 0.00027 0.00018 0.00020 0.00134 0.00000 93 2PY 0.00032 -0.00002 0.00105 -0.00001 0.00000 94 2PZ -0.00057 0.00133 -0.00005 0.00005 0.00000 95 3S -0.00020 0.00051 0.00027 0.00044 -0.03508 96 3PX 0.00071 0.00000 0.00000 0.00035 0.00000 97 3PY 0.00010 -0.00001 0.00013 0.00000 0.00000 98 3PZ -0.00086 0.00026 0.00002 0.00002 0.00000 99 4XX 0.00001 0.00000 0.00000 -0.00009 -0.00098 100 4YY -0.00008 0.00001 -0.00011 0.00001 -0.00150 101 4ZZ 0.00003 -0.00012 0.00002 -0.00001 -0.00137 102 4XY -0.00005 0.00001 0.00000 0.00002 0.00000 103 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00000 104 4YZ -0.00002 0.00001 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00004 -0.00001 0.00002 -0.00201 106 2S -0.00026 0.00008 -0.00007 0.00006 -0.00109 107 15 H 1S 0.00138 0.00123 0.00195 0.00204 0.00000 108 2S 0.00233 0.00029 0.00033 0.00047 0.00027 109 16 H 1S 0.00007 -0.00001 0.00005 0.00000 -0.00198 110 2S 0.00077 -0.00005 0.00018 -0.00003 -0.00095 91 92 93 94 95 91 2S 0.31831 92 2PX 0.00000 0.34997 93 2PY 0.00000 0.00000 0.41121 94 2PZ 0.00000 0.00000 0.00000 0.39566 95 3S 0.24037 0.00000 0.00000 0.00000 0.30161 96 3PX 0.00000 0.12112 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09236 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.10292 0.00000 99 4XX -0.00888 0.00000 0.00000 0.00000 -0.00694 100 4YY 0.00117 0.00000 0.00000 0.00000 0.00125 101 4ZZ -0.00118 0.00000 0.00000 0.00000 -0.00018 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03206 0.00095 0.09752 0.00114 0.03592 106 2S 0.01525 0.00003 0.06041 0.00072 0.01148 107 15 H 1S -0.00023 -0.00033 -0.00001 -0.00036 -0.00448 108 2S -0.00412 -0.00540 -0.00011 -0.00518 -0.01711 109 16 H 1S 0.03206 0.00852 0.01241 0.07722 0.03993 110 2S 0.01560 0.00487 0.00793 0.04632 0.01731 96 97 98 99 100 96 3PX 0.14264 97 3PY 0.00000 0.06641 98 3PZ 0.00000 0.00000 0.09132 99 4XX 0.00000 0.00000 0.00000 0.00138 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00173 101 4ZZ 0.00000 0.00000 0.00000 -0.00005 -0.00024 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00049 0.05261 0.00023 -0.00099 0.00733 106 2S -0.00057 0.05068 0.00007 -0.00150 0.00616 107 15 H 1S -0.00309 -0.00017 -0.00198 0.00003 -0.00001 108 2S -0.01184 -0.00042 -0.00664 0.00025 -0.00038 109 16 H 1S 0.00483 0.00556 0.04411 -0.00092 -0.00106 110 2S 0.00364 0.00561 0.04119 -0.00121 -0.00271 101 102 103 104 105 101 4ZZ 0.00148 102 4XY 0.00000 0.00048 103 4XZ 0.00000 0.00000 0.00058 104 4YZ 0.00000 0.00000 0.00000 0.00062 105 14 H 1S -0.00110 0.00012 0.00001 0.00013 0.21527 106 2S -0.00315 0.00003 0.00001 0.00001 0.10803 107 15 H 1S 0.00006 0.00000 0.00005 0.00000 -0.00001 108 2S 0.00076 -0.00003 0.00014 -0.00002 -0.00087 109 16 H 1S 0.00477 0.00022 0.00092 0.00154 -0.00055 110 2S 0.00491 0.00006 0.00016 0.00028 -0.00831 106 107 108 109 110 106 2S 0.14225 107 15 H 1S -0.00102 0.21663 108 2S -0.00488 0.11658 0.16638 109 16 H 1S -0.00872 0.00000 0.00036 0.21525 110 2S -0.02582 0.00039 0.00436 0.10666 0.14012 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.69515 3 2PX 0.59214 4 2PY 0.74499 5 2PZ 0.70931 6 3S 0.60390 7 3PX 0.39597 8 3PY 0.22681 9 3PZ 0.32578 10 4XX -0.01808 11 4YY 0.00273 12 4ZZ 0.00544 13 4XY 0.00671 14 4XZ 0.00343 15 4YZ 0.01232 16 2 H 1S 0.52963 17 2S 0.31424 18 3 H 1S 0.53009 19 2S 0.32176 20 4 C 1S 1.99215 21 2S 0.69516 22 2PX 0.59212 23 2PY 0.74499 24 2PZ 0.70932 25 3S 0.60389 26 3PX 0.39601 27 3PY 0.22681 28 3PZ 0.32576 29 4XX -0.01809 30 4YY 0.00273 31 4ZZ 0.00544 32 4XY 0.00671 33 4XZ 0.00343 34 4YZ 0.01233 35 5 H 1S 0.53010 36 2S 0.32176 37 6 H 1S 0.52963 38 2S 0.31424 39 7 C 1S 1.99188 40 2S 0.70646 41 2PX 0.65296 42 2PY 0.74697 43 2PZ 0.67672 44 3S 0.49020 45 3PX 0.30949 46 3PY 0.19924 47 3PZ 0.29630 48 4XX -0.01100 49 4YY 0.00146 50 4ZZ -0.00655 51 4XY 0.00876 52 4XZ 0.00546 53 4YZ 0.00981 54 8 H 1S 0.53243 55 2S 0.34861 56 9 C 1S 1.99227 57 2S 0.69868 58 2PX 0.61126 59 2PY 0.72891 60 2PZ 0.70262 61 3S 0.62746 62 3PX 0.36331 63 3PY 0.29469 64 3PZ 0.31557 65 4XX -0.01460 66 4YY 0.01047 67 4ZZ 0.00323 68 4XY 0.00420 69 4XZ 0.00507 70 4YZ 0.00510 71 10 H 1S 0.53253 72 2S 0.32460 73 11 H 1S 0.53061 74 2S 0.31033 75 12 C 1S 1.99188 76 2S 0.70646 77 2PX 0.65297 78 2PY 0.74697 79 2PZ 0.67671 80 3S 0.49021 81 3PX 0.30948 82 3PY 0.19925 83 3PZ 0.29632 84 4XX -0.01100 85 4YY 0.00146 86 4ZZ -0.00655 87 4XY 0.00876 88 4XZ 0.00546 89 4YZ 0.00981 90 13 C 1S 1.99227 91 2S 0.69867 92 2PX 0.61127 93 2PY 0.72891 94 2PZ 0.70261 95 3S 0.62747 96 3PX 0.36329 97 3PY 0.29469 98 3PZ 0.31558 99 4XX -0.01460 100 4YY 0.01047 101 4ZZ 0.00323 102 4XY 0.00420 103 4XZ 0.00507 104 4YZ 0.00510 105 14 H 1S 0.53253 106 2S 0.32461 107 15 H 1S 0.53243 108 2S 0.34861 109 16 H 1S 0.53061 110 2S 0.31033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050444 0.383283 0.375250 0.547301 -0.037288 -0.033273 2 H 0.383283 0.554930 -0.041433 -0.033273 0.004649 -0.008054 3 H 0.375250 -0.041433 0.572823 -0.037288 -0.007967 0.004649 4 C 0.547301 -0.033273 -0.037288 5.050450 0.375250 0.383288 5 H -0.037288 0.004649 -0.007967 0.375250 0.572826 -0.041436 6 H -0.033273 -0.008054 0.004649 0.383288 -0.041436 0.554922 7 C -0.032742 0.000693 0.001001 -0.027223 0.000700 -0.004107 8 H 0.000006 -0.000017 0.000009 0.000971 -0.000087 0.000817 9 C -0.021697 0.001222 0.001326 0.131690 -0.014083 -0.015193 10 H 0.001677 -0.000047 -0.000047 -0.008375 0.000388 -0.001547 11 H -0.009067 -0.000003 0.000828 -0.022213 -0.004215 0.001953 12 C -0.027230 -0.004106 0.000700 -0.032743 0.001001 0.000692 13 C 0.131706 -0.015201 -0.014087 -0.021700 0.001325 0.001222 14 H -0.008374 -0.001546 0.000389 0.001677 -0.000047 -0.000047 15 H 0.000971 0.000818 -0.000087 0.000006 0.000009 -0.000017 16 H -0.022222 0.001954 -0.004215 -0.009070 0.000829 -0.000003 7 8 9 10 11 12 1 C -0.032742 0.000006 -0.021697 0.001677 -0.009067 -0.027230 2 H 0.000693 -0.000017 0.001222 -0.000047 -0.000003 -0.004106 3 H 0.001001 0.000009 0.001326 -0.000047 0.000828 0.000700 4 C -0.027223 0.000971 0.131690 -0.008375 -0.022213 -0.032743 5 H 0.000700 -0.000087 -0.014083 0.000388 -0.004215 0.001001 6 H -0.004107 0.000817 -0.015193 -0.001547 0.001953 0.000692 7 C 4.799495 0.370663 0.539480 -0.027004 -0.027383 0.580921 8 H 0.370663 0.616178 -0.060366 -0.006790 0.005110 -0.044173 9 C 0.539480 -0.060366 5.116555 0.362966 0.371148 -0.043769 10 H -0.027004 -0.006790 0.362966 0.573569 -0.043398 0.005482 11 H -0.027383 0.005110 0.371148 -0.043398 0.568688 -0.013862 12 C 0.580921 -0.044173 -0.043769 0.005482 -0.013862 4.799520 13 C -0.043769 0.006704 -0.034457 0.000524 0.006183 0.539472 14 H 0.005483 -0.000155 0.000524 -0.000010 -0.000099 -0.027005 15 H -0.044171 -0.007815 0.006705 -0.000155 -0.000012 0.370663 16 H -0.013861 -0.000012 0.006183 -0.000099 0.007282 -0.027382 13 14 15 16 1 C 0.131706 -0.008374 0.000971 -0.022222 2 H -0.015201 -0.001546 0.000818 0.001954 3 H -0.014087 0.000389 -0.000087 -0.004215 4 C -0.021700 0.001677 0.000006 -0.009070 5 H 0.001325 -0.000047 0.000009 0.000829 6 H 0.001222 -0.000047 -0.000017 -0.000003 7 C -0.043769 0.005483 -0.044171 -0.013861 8 H 0.006704 -0.000155 -0.007815 -0.000012 9 C -0.034457 0.000524 0.006705 0.006183 10 H 0.000524 -0.000010 -0.000155 -0.000099 11 H 0.006183 -0.000099 -0.000012 0.007282 12 C 0.539472 -0.027005 0.370663 -0.027382 13 C 5.116556 0.362963 -0.060365 0.371147 14 H 0.362963 0.573575 -0.006790 -0.043397 15 H -0.060365 -0.006790 0.616177 0.005110 16 H 0.371147 -0.043397 0.005110 0.568698 Mulliken charges: 1 1 C -0.298744 2 H 0.156131 3 H 0.148149 4 C -0.298748 5 H 0.148144 6 H 0.156133 7 C -0.078176 8 H 0.118955 9 C -0.348232 10 H 0.142863 11 H 0.159060 12 C -0.078183 13 C -0.348225 14 H 0.142858 15 H 0.118955 16 H 0.159059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005536 4 C 0.005529 7 C 0.040779 9 C -0.046309 12 C 0.040772 13 C -0.046307 APT charges: 1 1 C -0.854206 2 H 0.385336 3 H 0.446339 4 C -0.854134 5 H 0.446285 6 H 0.385380 7 C -0.509110 8 H 0.487200 9 C -0.799406 10 H 0.511206 11 H 0.332609 12 C -0.509105 13 C -0.799432 14 H 0.511232 15 H 0.487209 16 H 0.332597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022531 4 C -0.022470 7 C -0.021910 9 C 0.044409 12 C -0.021896 13 C 0.044397 Electronic spatial extent (au): = 579.6366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4831 Y= 0.0000 Z= 0.0608 Tot= 0.4869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0591 YY= -35.5187 ZZ= -36.9776 XY= -0.0001 XZ= -2.7836 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2073 YY= 2.3331 ZZ= 0.8741 XY= -0.0001 XZ= -2.7836 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0971 YYY= 0.0000 ZZZ= 0.4351 XYY= -1.4296 XXY= -0.0008 XXZ= -1.3522 XZZ= -0.9368 YZZ= 0.0004 YYZ= -1.2259 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3181 YYYY= -308.0878 ZZZZ= -105.3036 XXXY= 0.0009 XXXZ= -16.2855 YYYX= -0.0018 YYYZ= -0.0018 ZZZX= -3.3246 ZZZY= 0.0004 XXYY= -114.3278 XXZZ= -76.9059 YYZZ= -71.4230 XXYZ= -0.0005 YYXZ= -4.6746 ZZXY= -0.0004 N-N= 2.292720291031D+02 E-N=-1.000749511269D+03 KE= 2.323018110833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185385 15.885380 2 O -10.185370 15.882200 3 O -10.179605 15.878138 4 O -10.179001 15.889245 5 O -10.171265 15.876293 6 O -10.170772 15.885924 7 O -0.806637 1.423200 8 O -0.739605 1.533999 9 O -0.715147 1.495408 10 O -0.616406 1.375901 11 O -0.579722 1.306148 12 O -0.514406 1.307194 13 O -0.487060 0.927923 14 O -0.463719 0.955476 15 O -0.419599 1.223867 16 O -0.405523 1.251570 17 O -0.399551 1.139124 18 O -0.367181 1.132830 19 O -0.351811 1.146930 20 O -0.338466 1.083227 21 O -0.334379 1.176051 22 O -0.226017 1.163139 23 O -0.210551 1.211740 24 V 0.004694 1.408260 25 V 0.025961 1.408473 26 V 0.093955 0.949234 27 V 0.110753 0.889391 28 V 0.136663 1.450661 29 V 0.141449 0.879324 30 V 0.146060 1.247660 31 V 0.156319 1.002476 32 V 0.175273 1.053520 33 V 0.204668 0.991848 34 V 0.204968 1.213932 35 V 0.238995 1.035371 36 V 0.251245 1.190274 37 V 0.296604 1.373533 38 V 0.329342 1.288228 39 V 0.366070 1.481808 40 V 0.431711 1.405900 41 V 0.474924 1.543847 42 V 0.507410 1.617580 43 V 0.518247 1.623959 44 V 0.562516 1.878202 45 V 0.565801 1.960804 46 V 0.577894 1.760197 47 V 0.611857 1.801267 48 V 0.632894 2.465467 49 V 0.641167 2.076792 50 V 0.651848 2.149780 51 V 0.689522 2.268597 52 V 0.696885 2.024002 53 V 0.758910 2.517544 54 V 0.763172 2.744396 55 V 0.824499 2.577362 56 V 0.850179 2.765739 57 V 0.865571 2.960671 58 V 0.866185 2.539900 59 V 0.871787 2.849402 60 V 0.884949 2.880764 61 V 0.898082 2.576035 62 V 0.939317 2.767017 63 V 0.962969 2.640465 64 V 0.970640 2.594713 65 V 0.991624 2.625781 66 V 1.026073 2.279564 67 V 1.071483 2.183104 68 V 1.102301 2.463856 69 V 1.132249 2.246265 70 V 1.187386 2.437367 71 V 1.260795 2.470624 72 V 1.276763 2.246299 73 V 1.403034 2.554538 74 V 1.458309 2.595540 75 V 1.501773 2.692395 76 V 1.567481 2.669107 77 V 1.637072 2.815265 78 V 1.644060 2.792782 79 V 1.729112 2.913462 80 V 1.769949 2.940882 81 V 1.803835 2.985397 82 V 1.934427 3.121462 83 V 1.942318 3.292712 84 V 1.974182 3.353267 85 V 1.975568 3.155409 86 V 2.027087 3.365563 87 V 2.058944 3.346269 88 V 2.074480 3.287580 89 V 2.094821 3.444065 90 V 2.150213 3.581614 91 V 2.209180 3.566634 92 V 2.218570 3.512134 93 V 2.237087 3.528290 94 V 2.281975 3.529284 95 V 2.291034 3.536636 96 V 2.453650 3.733740 97 V 2.544538 4.165638 98 V 2.578929 3.994489 99 V 2.618675 4.382102 100 V 2.619634 4.006336 101 V 2.703473 4.367434 102 V 2.716738 4.396095 103 V 2.876401 4.746436 104 V 3.057292 4.778625 105 V 4.140637 10.166632 106 V 4.239247 10.369251 107 V 4.282015 10.205494 108 V 4.311486 10.355120 109 V 4.445675 10.493114 110 V 4.544352 10.285349 Total kinetic energy from orbitals= 2.323018110833D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.805 -0.002 131.410 -8.681 0.001 74.253 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 0.009317004 -0.027075713 0.003650370 2 1 -0.006217156 0.002022989 -0.002625029 3 1 -0.007344426 0.001189396 -0.000625431 4 6 0.009327027 0.027069057 0.003654806 5 1 -0.007354880 -0.001190072 -0.000623011 6 1 -0.006211154 -0.002019906 -0.002626851 7 6 0.019805373 -0.023442650 -0.003250266 8 1 -0.002150612 0.000283046 -0.000132446 9 6 -0.022090004 0.000319718 0.001389966 10 1 0.003408237 0.004534941 0.000294964 11 1 0.005268211 0.000070599 0.001293183 12 6 0.019802110 0.023441444 -0.003247587 13 6 -0.022082223 -0.000317321 0.001396144 14 1 0.003401916 -0.004530069 0.000292104 15 1 -0.002151410 -0.000283666 -0.000132929 16 1 0.005271988 -0.000071792 0.001292013 ------------------------------------------------------------------- Cartesian Forces: Max 0.027075713 RMS 0.010097620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021632243 RMS 0.004632672 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 --- -0.04370 0.00187 0.00605 0.01279 0.01466 Eigenvalues --- 0.01568 0.02003 0.02460 0.03135 0.03231 Eigenvalues --- 0.03353 0.03404 0.04208 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05699 0.06181 0.06395 Eigenvalues --- 0.06628 0.07473 0.07547 0.11817 0.11997 Eigenvalues --- 0.13163 0.16790 0.17481 0.35142 0.35304 Eigenvalues --- 0.35651 0.35970 0.36380 0.36433 0.36780 Eigenvalues --- 0.36892 0.37035 0.37188 0.37534 0.47073 Eigenvalues --- 0.47156 0.51023 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D1 D40 1 0.55906 0.55900 -0.20507 0.20503 0.18371 D33 D43 D30 R3 A27 1 -0.18370 0.16589 -0.16588 -0.12163 -0.11368 RFO step: Lambda0=4.178320988D-03 Lambda=-8.07468553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.04885904 RMS(Int)= 0.00057472 Iteration 2 RMS(Cart)= 0.00064997 RMS(Int)= 0.00028443 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00025 0.00000 0.00077 0.00077 2.04798 R2 2.04620 0.00253 0.00000 0.00475 0.00475 2.05095 R3 2.61116 0.02163 0.00000 0.00670 0.00715 2.61830 R4 3.99611 0.00278 0.00000 0.20238 0.20253 4.19865 R5 2.04618 0.00253 0.00000 0.00477 0.00477 2.05095 R6 2.04719 0.00026 0.00000 0.00078 0.00078 2.04797 R7 3.99630 0.00278 0.00000 0.20230 0.20245 4.19875 R8 2.05918 -0.00093 0.00000 -0.00111 -0.00111 2.05807 R9 2.60738 0.01687 0.00000 0.00517 0.00493 2.61231 R10 2.66659 -0.01601 0.00000 -0.00818 -0.00863 2.65797 R11 2.04453 0.00410 0.00000 0.00785 0.00785 2.05238 R12 2.05141 -0.00040 0.00000 -0.00314 -0.00314 2.04827 R13 2.60740 0.01686 0.00000 0.00515 0.00492 2.61232 R14 2.05917 -0.00093 0.00000 -0.00110 -0.00110 2.05807 R15 2.04454 0.00410 0.00000 0.00784 0.00784 2.05238 R16 2.05142 -0.00040 0.00000 -0.00315 -0.00315 2.04827 A1 1.99324 0.00094 0.00000 0.01358 0.01353 2.00677 A2 2.10571 -0.00190 0.00000 -0.00830 -0.00804 2.09767 A3 1.57216 0.00482 0.00000 0.00805 0.00789 1.58005 A4 2.11012 -0.00117 0.00000 -0.00649 -0.00675 2.10337 A5 1.56403 0.00475 0.00000 0.00922 0.00911 1.57314 A6 1.91792 -0.00362 0.00000 -0.01044 -0.01024 1.90768 A7 2.11016 -0.00117 0.00000 -0.00652 -0.00678 2.10337 A8 2.10573 -0.00190 0.00000 -0.00831 -0.00805 2.09769 A9 1.91787 -0.00362 0.00000 -0.01041 -0.01021 1.90766 A10 1.99325 0.00094 0.00000 0.01358 0.01353 2.00678 A11 1.56394 0.00475 0.00000 0.00930 0.00919 1.57313 A12 1.57213 0.00481 0.00000 0.00804 0.00788 1.58001 A13 2.09686 -0.00058 0.00000 -0.01842 -0.01855 2.07831 A14 2.06546 0.00140 0.00000 -0.00266 -0.00292 2.06255 A15 2.10683 -0.00109 0.00000 0.01537 0.01512 2.12195 A16 1.74399 0.00802 0.00000 0.02364 0.02322 1.76721 A17 1.78123 -0.00079 0.00000 0.02261 0.02313 1.80436 A18 1.52544 -0.00025 0.00000 -0.03177 -0.03182 1.49363 A19 2.11115 -0.00176 0.00000 -0.00892 -0.00965 2.10150 A20 2.12519 -0.00247 0.00000 -0.01379 -0.01334 2.11185 A21 1.97863 0.00131 0.00000 0.01625 0.01639 1.99502 A22 2.10682 -0.00109 0.00000 0.01537 0.01512 2.12195 A23 2.06546 0.00140 0.00000 -0.00266 -0.00291 2.06255 A24 2.09686 -0.00058 0.00000 -0.01842 -0.01855 2.07831 A25 1.74400 0.00802 0.00000 0.02363 0.02321 1.76721 A26 1.78139 -0.00080 0.00000 0.02252 0.02304 1.80443 A27 1.52543 -0.00025 0.00000 -0.03176 -0.03180 1.49363 A28 2.11112 -0.00176 0.00000 -0.00889 -0.00962 2.10150 A29 2.12519 -0.00247 0.00000 -0.01380 -0.01335 2.11184 A30 1.97861 0.00131 0.00000 0.01626 0.01640 1.99501 D1 2.71443 -0.00561 0.00000 -0.00025 -0.00034 2.71409 D2 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D3 -1.78843 -0.00266 0.00000 0.00112 0.00096 -1.78747 D4 0.00026 0.00000 0.00000 -0.00013 -0.00013 0.00014 D5 -2.71408 0.00560 0.00000 0.00010 0.00018 -2.71390 D6 1.78060 0.00295 0.00000 0.00124 0.00117 1.78176 D7 -1.78020 -0.00295 0.00000 -0.00140 -0.00132 -1.78152 D8 1.78864 0.00266 0.00000 -0.00117 -0.00101 1.78762 D9 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D10 1.23536 0.00083 0.00000 0.01888 0.01885 1.25421 D11 -0.94368 -0.00004 0.00000 0.01134 0.01103 -0.93265 D12 -2.92193 -0.00129 0.00000 0.00050 0.00045 -2.92147 D13 -3.05458 0.00173 0.00000 0.03238 0.03242 -3.02216 D14 1.04957 0.00086 0.00000 0.02484 0.02460 1.07417 D15 -0.92868 -0.00038 0.00000 0.01401 0.01403 -0.91465 D16 -0.90896 0.00167 0.00000 0.02690 0.02662 -0.88233 D17 -3.08799 0.00080 0.00000 0.01936 0.01880 -3.06919 D18 1.21694 -0.00045 0.00000 0.00853 0.00823 1.22517 D19 0.90875 -0.00167 0.00000 -0.02687 -0.02660 0.88215 D20 3.08776 -0.00080 0.00000 -0.01933 -0.01877 3.06899 D21 -1.21715 0.00045 0.00000 -0.00851 -0.00821 -1.22536 D22 3.05436 -0.00173 0.00000 -0.03235 -0.03239 3.02197 D23 -1.04981 -0.00087 0.00000 -0.02481 -0.02457 -1.07438 D24 0.92847 0.00038 0.00000 -0.01399 -0.01400 0.91446 D25 -1.23557 -0.00083 0.00000 -0.01885 -0.01881 -1.25438 D26 0.94344 0.00004 0.00000 -0.01130 -0.01099 0.93245 D27 2.92172 0.00128 0.00000 -0.00048 -0.00043 2.92129 D28 1.91865 -0.00054 0.00000 -0.02330 -0.02295 1.89570 D29 -0.01212 -0.00450 0.00000 -0.06430 -0.06404 -0.07616 D30 -2.73953 0.00370 0.00000 -0.04926 -0.04930 -2.78883 D31 -1.04074 0.00109 0.00000 0.01375 0.01434 -1.02640 D32 -2.97150 -0.00287 0.00000 -0.02724 -0.02676 -2.99826 D33 0.58428 0.00533 0.00000 -0.01220 -0.01201 0.57226 D34 -2.96251 0.00180 0.00000 0.03803 0.03855 -2.92396 D35 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D36 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00005 D37 2.96265 -0.00180 0.00000 -0.03808 -0.03861 2.92404 D38 1.04070 -0.00109 0.00000 -0.01373 -0.01431 1.02639 D39 2.97165 0.00287 0.00000 0.02716 0.02668 2.99833 D40 -0.58430 -0.00533 0.00000 0.01222 0.01204 -0.57227 D41 -1.91866 0.00054 0.00000 0.02331 0.02296 -1.89569 D42 0.01230 0.00450 0.00000 0.06420 0.06395 0.07624 D43 2.73953 -0.00370 0.00000 0.04926 0.04931 2.78884 Item Value Threshold Converged? Maximum Force 0.021632 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.154872 0.001800 NO RMS Displacement 0.049289 0.001200 NO Predicted change in Energy=-1.993835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527634 -0.692772 -0.266846 2 1 0 -1.374692 -1.237661 -1.191078 3 1 0 -2.049071 -1.243900 0.509214 4 6 0 -1.527678 0.692775 -0.266774 5 1 0 -2.049044 1.243793 0.509410 6 1 0 -1.374821 1.237784 -1.190948 7 6 0 1.308940 0.703253 -0.259180 8 1 0 1.881371 1.217465 -1.029902 9 6 0 0.419207 1.427186 0.512353 10 1 0 0.344531 2.504846 0.399986 11 1 0 0.080512 1.054149 1.472021 12 6 0 1.308935 -0.703282 -0.259146 13 6 0 0.419155 -1.427166 0.512385 14 1 0 0.344522 -2.504840 0.400113 15 1 0 1.881389 -1.217536 -1.029821 16 1 0 0.080427 -1.054071 1.472020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083743 0.000000 3 H 1.085315 1.829158 0.000000 4 C 1.385547 2.145769 2.150516 0.000000 5 H 2.150517 3.082860 2.487692 1.085313 0.000000 6 H 2.145777 2.475445 3.082842 1.083741 1.829161 7 C 3.161502 3.440561 3.957028 2.836647 3.486971 8 H 3.981529 4.081123 4.886263 3.532602 4.221177 9 C 2.981872 3.636091 3.636909 2.221882 2.475057 10 H 3.764894 4.415152 4.449085 2.689486 2.707661 11 H 2.943047 3.802908 3.277675 2.395888 2.344695 12 C 2.836598 2.890659 3.486954 3.161551 3.956994 13 C 2.221829 2.481045 2.475023 2.981845 3.636762 14 H 2.689497 2.663330 2.707612 3.764919 4.448972 15 H 3.532555 3.260133 4.221119 3.981616 4.886274 16 H 2.395840 3.040257 2.344737 2.942937 3.277414 6 7 8 9 10 6 H 0.000000 7 C 2.890759 0.000000 8 H 3.260236 1.089083 0.000000 9 C 2.481057 1.382377 2.135522 0.000000 10 H 2.663210 2.147166 2.462480 1.086072 0.000000 11 H 3.040250 2.151562 3.086970 1.083898 1.823044 12 C 3.440718 1.406535 2.147328 2.434280 3.414178 13 C 3.636159 2.434279 3.392756 2.854352 3.934326 14 H 4.415297 3.414181 4.273453 3.934337 5.009686 15 H 4.081355 2.147328 2.435001 3.392762 4.273454 16 H 3.802860 2.755810 3.829215 2.681860 3.726244 11 12 13 14 15 11 H 0.000000 12 C 2.755816 0.000000 13 C 2.681884 1.382380 0.000000 14 H 3.726270 2.147167 1.086074 0.000000 15 H 3.829220 1.089083 2.135526 2.462483 0.000000 16 H 2.108220 2.151562 1.083898 1.823037 3.086972 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 -1.536942 -0.692778 -0.236357 2 1 0 -1.404467 -1.237665 -1.163745 3 1 0 -2.041094 -1.243908 0.551040 4 6 0 -1.536990 0.692770 -0.236283 5 1 0 -2.041072 1.243784 0.551238 6 1 0 -1.404603 1.237780 -1.163609 7 6 0 1.299102 0.703258 -0.291400 8 1 0 1.854353 1.217473 -1.074587 9 6 0 0.426640 1.427188 0.499615 10 1 0 0.349494 2.504847 0.388927 11 1 0 0.109245 1.054148 1.466536 12 6 0 1.299103 -0.703277 -0.291366 13 6 0 0.426600 -1.427165 0.499646 14 1 0 0.349508 -2.504839 0.389050 15 1 0 1.854383 -1.217528 -1.074509 16 1 0 0.109167 -1.054072 1.466534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576569 3.5904368 2.3237089 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 225.7417526685 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 -0.009354 -0.000002 Ang= -1.07 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) = -234.543480605 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.003152855 -0.006843275 0.001214188 2 1 -0.002264272 0.000555753 -0.000804476 3 1 -0.002414880 0.000635618 -0.000349737 4 6 0.003156894 0.006841361 0.001217094 5 1 -0.002418590 -0.000635601 -0.000350661 6 1 -0.002261891 -0.000555306 -0.000804623 7 6 0.005817980 -0.005308115 -0.000133660 8 1 -0.000666857 0.000048755 -0.000217091 9 6 -0.006448052 0.000404573 -0.000743378 10 1 0.001315606 0.001010941 0.000342216 11 1 0.001506057 0.000100183 0.000690314 12 6 0.005817337 0.005308283 -0.000133833 13 6 -0.006445294 -0.000404052 -0.000739724 14 1 0.001313427 -0.001009698 0.000340193 15 1 -0.000667355 -0.000048921 -0.000217370 16 1 0.001507035 -0.000100498 0.000690549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843275 RMS 0.002747136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005323789 RMS 0.001269319 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 --- -0.04162 0.00187 0.00605 0.01278 0.01466 Eigenvalues --- 0.01640 0.02003 0.02460 0.03121 0.03230 Eigenvalues --- 0.03335 0.03404 0.04147 0.04762 0.05432 Eigenvalues --- 0.05512 0.05514 0.05704 0.06146 0.06394 Eigenvalues --- 0.06476 0.07387 0.07546 0.11811 0.11980 Eigenvalues --- 0.13156 0.16674 0.17477 0.35129 0.35304 Eigenvalues --- 0.35635 0.35969 0.36380 0.36419 0.36731 Eigenvalues --- 0.36892 0.37017 0.37188 0.37431 0.47008 Eigenvalues --- 0.47148 0.50954 Eigenvectors required to have negative eigenvalues: R4 R7 D5 D1 D40 1 0.56566 0.56563 -0.20115 0.20113 0.18061 D33 D43 D30 R3 A27 1 -0.18061 0.15642 -0.15641 -0.11861 -0.11596 RFO step: Lambda0=3.339325253D-04 Lambda=-9.99431534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02462522 RMS(Int)= 0.00013934 Iteration 2 RMS(Cart)= 0.00014177 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 R2 2.05095 0.00059 0.00000 0.00169 0.00169 2.05263 R3 2.61830 0.00532 0.00000 0.00004 0.00012 2.61842 R4 4.19865 0.00121 0.00000 0.08648 0.08651 4.28516 R5 2.05095 0.00059 0.00000 0.00169 0.00169 2.05264 R6 2.04797 0.00009 0.00000 0.00070 0.00070 2.04868 R7 4.19875 0.00121 0.00000 0.08635 0.08638 4.28513 R8 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R9 2.61231 0.00448 0.00000 0.00027 0.00023 2.61254 R10 2.65797 -0.00342 0.00000 0.00139 0.00131 2.65927 R11 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R12 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R13 2.61232 0.00448 0.00000 0.00026 0.00022 2.61254 R14 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R15 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R16 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 A1 2.00677 0.00029 0.00000 0.00403 0.00394 2.01071 A2 2.09767 -0.00056 0.00000 -0.00168 -0.00164 2.09603 A3 1.58005 0.00150 0.00000 0.00955 0.00956 1.58961 A4 2.10337 -0.00053 0.00000 -0.00821 -0.00829 2.09508 A5 1.57314 0.00149 0.00000 0.00910 0.00912 1.58226 A6 1.90768 -0.00086 0.00000 -0.00283 -0.00284 1.90484 A7 2.10337 -0.00053 0.00000 -0.00822 -0.00830 2.09507 A8 2.09769 -0.00056 0.00000 -0.00169 -0.00166 2.09603 A9 1.90766 -0.00086 0.00000 -0.00281 -0.00281 1.90484 A10 2.00678 0.00029 0.00000 0.00402 0.00393 2.01071 A11 1.57313 0.00149 0.00000 0.00915 0.00916 1.58229 A12 1.58001 0.00149 0.00000 0.00958 0.00959 1.58960 A13 2.07831 -0.00006 0.00000 -0.00720 -0.00726 2.07105 A14 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A15 2.12195 -0.00044 0.00000 0.00745 0.00739 2.12934 A16 1.76721 0.00240 0.00000 0.01281 0.01269 1.77991 A17 1.80436 0.00007 0.00000 0.01675 0.01687 1.82124 A18 1.49363 -0.00012 0.00000 -0.01387 -0.01385 1.47978 A19 2.10150 -0.00065 0.00000 -0.00600 -0.00627 2.09523 A20 2.11185 -0.00068 0.00000 -0.00538 -0.00529 2.10656 A21 1.99502 0.00031 0.00000 0.00455 0.00457 1.99960 A22 2.12195 -0.00043 0.00000 0.00745 0.00739 2.12934 A23 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A24 2.07831 -0.00006 0.00000 -0.00720 -0.00726 2.07105 A25 1.76721 0.00240 0.00000 0.01280 0.01269 1.77989 A26 1.80443 0.00007 0.00000 0.01669 0.01682 1.82124 A27 1.49363 -0.00011 0.00000 -0.01388 -0.01387 1.47976 A28 2.10150 -0.00065 0.00000 -0.00598 -0.00625 2.09524 A29 2.11184 -0.00068 0.00000 -0.00537 -0.00529 2.10655 A30 1.99501 0.00031 0.00000 0.00456 0.00459 1.99960 D1 2.71409 -0.00207 0.00000 -0.01497 -0.01495 2.69914 D2 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D3 -1.78747 -0.00103 0.00000 -0.00934 -0.00936 -1.79683 D4 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D5 -2.71390 0.00207 0.00000 0.01479 0.01477 -2.69913 D6 1.78176 0.00104 0.00000 0.00547 0.00544 1.78721 D7 -1.78152 -0.00104 0.00000 -0.00570 -0.00567 -1.78719 D8 1.78762 0.00103 0.00000 0.00923 0.00925 1.79688 D9 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00003 D10 1.25421 0.00032 0.00000 0.01685 0.01686 1.27107 D11 -0.93265 -0.00002 0.00000 0.01106 0.01094 -0.92171 D12 -2.92147 -0.00032 0.00000 0.00916 0.00914 -2.91233 D13 -3.02216 0.00064 0.00000 0.02105 0.02111 -3.00105 D14 1.07417 0.00029 0.00000 0.01526 0.01518 1.08935 D15 -0.91465 0.00000 0.00000 0.01336 0.01338 -0.90127 D16 -0.88233 0.00050 0.00000 0.01531 0.01528 -0.86705 D17 -3.06919 0.00015 0.00000 0.00952 0.00936 -3.05983 D18 1.22517 -0.00015 0.00000 0.00762 0.00756 1.23273 D19 0.88215 -0.00050 0.00000 -0.01518 -0.01515 0.86700 D20 3.06899 -0.00015 0.00000 -0.00938 -0.00921 3.05977 D21 -1.22536 0.00015 0.00000 -0.00749 -0.00743 -1.23279 D22 3.02197 -0.00064 0.00000 -0.02091 -0.02097 3.00101 D23 -1.07438 -0.00029 0.00000 -0.01511 -0.01503 -1.08941 D24 0.91446 0.00000 0.00000 -0.01322 -0.01324 0.90122 D25 -1.25438 -0.00032 0.00000 -0.01672 -0.01673 -1.27111 D26 0.93245 0.00003 0.00000 -0.01092 -0.01079 0.92166 D27 2.92129 0.00032 0.00000 -0.00903 -0.00901 2.91228 D28 1.89570 -0.00005 0.00000 -0.01092 -0.01086 1.88484 D29 -0.07616 -0.00157 0.00000 -0.03830 -0.03822 -0.11438 D30 -2.78883 0.00113 0.00000 -0.02076 -0.02079 -2.80962 D31 -1.02640 0.00062 0.00000 0.01153 0.01166 -1.01474 D32 -2.99826 -0.00090 0.00000 -0.01585 -0.01570 -3.01396 D33 0.57226 0.00180 0.00000 0.00169 0.00172 0.57398 D34 -2.92396 0.00071 0.00000 0.02257 0.02267 -2.90129 D35 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D36 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D37 2.92404 -0.00071 0.00000 -0.02264 -0.02273 2.90131 D38 1.02639 -0.00062 0.00000 -0.01152 -0.01165 1.01474 D39 2.99833 0.00090 0.00000 0.01578 0.01564 3.01397 D40 -0.57227 -0.00180 0.00000 -0.00166 -0.00169 -0.57396 D41 -1.89569 0.00005 0.00000 0.01090 0.01084 -1.88485 D42 0.07624 0.00157 0.00000 0.03821 0.03814 0.11438 D43 2.78884 -0.00113 0.00000 0.02077 0.02080 2.80964 Item Value Threshold Converged? Maximum Force 0.005324 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.083608 0.001800 NO RMS Displacement 0.024612 0.001200 NO Predicted change in Energy=-3.412531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557459 -0.692797 -0.272172 2 1 0 -1.418935 -1.236374 -1.199878 3 1 0 -2.081132 -1.236562 0.508810 4 6 0 -1.557458 0.692814 -0.272150 5 1 0 -2.081145 1.236543 0.508848 6 1 0 -1.418953 1.236420 -1.199841 7 6 0 1.332862 0.703606 -0.244643 8 1 0 1.899840 1.213537 -1.022179 9 6 0 0.436501 1.436271 0.511028 10 1 0 0.384539 2.516373 0.398151 11 1 0 0.086837 1.065813 1.467699 12 6 0 1.332862 -0.703621 -0.244635 13 6 0 0.436498 -1.436272 0.511041 14 1 0 0.384529 -2.516377 0.398191 15 1 0 1.899848 -1.213563 -1.022157 16 1 0 0.086816 -1.065787 1.467694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084114 0.000000 3 H 1.086207 1.832517 0.000000 4 C 1.385611 2.145142 2.146304 0.000000 5 H 2.146298 3.077919 2.473105 1.086208 0.000000 6 H 2.145142 2.472794 3.077922 1.084114 1.832517 7 C 3.210087 3.499770 3.998412 2.890472 3.536554 8 H 4.018648 4.128912 4.918846 3.575837 4.265304 9 C 3.020300 3.675986 3.671854 2.267591 2.525557 10 H 3.810441 4.459746 4.491804 2.747003 2.780255 11 H 2.970449 3.831890 3.304616 2.422789 2.376697 12 C 2.890472 2.961199 3.536532 3.210099 3.998427 13 C 2.267607 2.531765 2.525539 3.020307 3.671848 14 H 2.747025 2.728500 2.780224 3.810456 4.491793 15 H 3.575842 3.323617 4.265278 4.018675 4.918872 16 H 2.422786 3.067951 2.376683 2.970416 3.304567 6 7 8 9 10 6 H 0.000000 7 C 2.961213 0.000000 8 H 3.323623 1.089062 0.000000 9 C 2.531743 1.382498 2.131125 0.000000 10 H 2.728451 2.144440 2.451704 1.087227 0.000000 11 H 3.067944 2.148462 3.083552 1.083846 1.826659 12 C 3.499809 1.407227 2.145119 2.440005 3.417726 13 C 3.676016 2.440001 3.393173 2.872543 3.954598 14 H 4.459791 3.417727 4.269177 3.954599 5.032750 15 H 4.128974 2.145120 2.427100 3.393179 4.269176 16 H 3.831871 2.759616 3.831689 2.701441 3.750258 11 12 13 14 15 11 H 0.000000 12 C 2.759631 0.000000 13 C 2.701460 1.382495 0.000000 14 H 3.750273 2.144445 1.087227 0.000000 15 H 3.831703 1.089062 2.131125 2.451715 0.000000 16 H 2.131600 2.148457 1.083846 1.826658 3.083551 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 -1.571524 -0.692837 -0.228421 2 1 0 -1.461978 -1.236410 -1.159995 3 1 0 -2.070580 -1.236616 0.568507 4 6 0 -1.571558 0.692774 -0.228396 5 1 0 -2.070654 1.236489 0.568551 6 1 0 -1.462057 1.236384 -1.159954 7 6 0 1.318215 0.703639 -0.291017 8 1 0 1.860662 1.213585 -1.085851 9 6 0 0.445831 1.436281 0.492235 10 1 0 0.390348 2.516382 0.381034 11 1 0 0.126173 1.065813 1.459342 12 6 0 1.318250 -0.703588 -0.291011 13 6 0 0.445901 -1.436262 0.492243 14 1 0 0.390466 -2.516368 0.381066 15 1 0 1.860732 -1.213515 -1.085834 16 1 0 0.126206 -1.065787 1.459334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391997 3.4762871 2.2652497 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 224.2194985572 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000001 -0.003611 -0.000011 Ang= -0.41 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) = -234.543869338 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000150688 -0.000588493 0.000132245 2 1 -0.000355687 0.000047112 -0.000064184 3 1 -0.000277276 0.000046155 -0.000112148 4 6 0.000149504 0.000587741 0.000132168 5 1 -0.000276112 -0.000045547 -0.000112017 6 1 -0.000355827 -0.000047342 -0.000064222 7 6 0.000622181 -0.000418428 -0.000201983 8 1 0.000102421 0.000009552 0.000067636 9 6 -0.000434274 0.000145903 -0.000123106 10 1 0.000057622 0.000046219 0.000130268 11 1 0.000134539 0.000099098 0.000171121 12 6 0.000623340 0.000419285 -0.000202646 13 6 -0.000435846 -0.000146350 -0.000121943 14 1 0.000057897 -0.000046116 0.000129673 15 1 0.000102183 -0.000009456 0.000067523 16 1 0.000134646 -0.000099333 0.000171616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623340 RMS 0.000252874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660855 RMS 0.000182626 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 --- -0.03996 0.00187 0.00605 0.01262 0.01465 Eigenvalues --- 0.01779 0.02003 0.02459 0.03084 0.03229 Eigenvalues --- 0.03294 0.03403 0.04055 0.04760 0.05431 Eigenvalues --- 0.05457 0.05513 0.05719 0.06035 0.06344 Eigenvalues --- 0.06393 0.07330 0.07545 0.11803 0.11956 Eigenvalues --- 0.13144 0.16544 0.17473 0.35105 0.35304 Eigenvalues --- 0.35605 0.35969 0.36380 0.36392 0.36656 Eigenvalues --- 0.36892 0.37001 0.37188 0.37358 0.46939 Eigenvalues --- 0.47139 0.50896 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D33 1 0.57151 0.57148 0.19808 -0.19803 -0.17732 D40 D30 D43 A27 A18 1 0.17730 -0.14532 0.14531 -0.11769 -0.11769 RFO step: Lambda0=2.661072509D-07 Lambda=-3.00246762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491871 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R2 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R3 2.61842 0.00057 0.00000 0.00075 0.00075 2.61917 R4 4.28516 0.00046 0.00000 0.00886 0.00886 4.29402 R5 2.05264 0.00003 0.00000 0.00016 0.00016 2.05279 R6 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R7 4.28513 0.00046 0.00000 0.00888 0.00888 4.29401 R8 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R9 2.61254 0.00066 0.00000 0.00095 0.00095 2.61349 R10 2.65927 -0.00019 0.00000 0.00002 0.00002 2.65930 R11 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R12 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 R13 2.61254 0.00066 0.00000 0.00096 0.00095 2.61349 R14 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R15 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R16 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 A1 2.01071 -0.00001 0.00000 -0.00051 -0.00052 2.01020 A2 2.09603 -0.00005 0.00000 -0.00041 -0.00041 2.09562 A3 1.58961 0.00022 0.00000 0.00367 0.00367 1.59328 A4 2.09508 -0.00005 0.00000 -0.00150 -0.00151 2.09358 A5 1.58226 0.00017 0.00000 0.00241 0.00241 1.58467 A6 1.90484 -0.00011 0.00000 -0.00026 -0.00027 1.90457 A7 2.09507 -0.00005 0.00000 -0.00149 -0.00150 2.09358 A8 2.09603 -0.00005 0.00000 -0.00040 -0.00041 2.09562 A9 1.90484 -0.00011 0.00000 -0.00027 -0.00027 1.90457 A10 2.01071 -0.00001 0.00000 -0.00051 -0.00052 2.01019 A11 1.58229 0.00017 0.00000 0.00238 0.00238 1.58467 A12 1.58960 0.00022 0.00000 0.00367 0.00367 1.59327 A13 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A14 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A15 2.12934 -0.00013 0.00000 0.00076 0.00076 2.13010 A16 1.77991 0.00044 0.00000 0.00380 0.00379 1.78370 A17 1.82124 -0.00004 0.00000 0.00254 0.00255 1.82378 A18 1.47978 -0.00012 0.00000 -0.00191 -0.00191 1.47786 A19 2.09523 -0.00007 0.00000 -0.00052 -0.00054 2.09469 A20 2.10656 -0.00004 0.00000 -0.00066 -0.00066 2.10590 A21 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A22 2.12934 -0.00013 0.00000 0.00076 0.00076 2.13010 A23 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A24 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A25 1.77989 0.00044 0.00000 0.00381 0.00381 1.78370 A26 1.82124 -0.00004 0.00000 0.00254 0.00254 1.82379 A27 1.47976 -0.00012 0.00000 -0.00190 -0.00190 1.47786 A28 2.09524 -0.00007 0.00000 -0.00053 -0.00055 2.09469 A29 2.10655 -0.00004 0.00000 -0.00065 -0.00065 2.10590 A30 1.99960 -0.00003 0.00000 -0.00089 -0.00090 1.99870 D1 2.69914 -0.00028 0.00000 -0.00634 -0.00634 2.69280 D2 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D3 -1.79683 -0.00017 0.00000 -0.00426 -0.00426 -1.80109 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -2.69913 0.00028 0.00000 0.00631 0.00631 -2.69282 D6 1.78721 0.00011 0.00000 0.00208 0.00208 1.78929 D7 -1.78719 -0.00011 0.00000 -0.00211 -0.00211 -1.78931 D8 1.79688 0.00017 0.00000 0.00420 0.00419 1.80107 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D10 1.27107 0.00007 0.00000 0.00426 0.00426 1.27533 D11 -0.92171 -0.00004 0.00000 0.00195 0.00194 -0.91977 D12 -2.91233 0.00001 0.00000 0.00329 0.00329 -2.90904 D13 -3.00105 0.00007 0.00000 0.00389 0.00390 -2.99715 D14 1.08935 -0.00004 0.00000 0.00159 0.00158 1.09094 D15 -0.90127 0.00002 0.00000 0.00293 0.00293 -0.89834 D16 -0.86705 0.00006 0.00000 0.00321 0.00321 -0.86384 D17 -3.05983 -0.00005 0.00000 0.00090 0.00090 -3.05894 D18 1.23273 0.00001 0.00000 0.00224 0.00224 1.23497 D19 0.86700 -0.00006 0.00000 -0.00315 -0.00315 0.86385 D20 3.05977 0.00005 0.00000 -0.00083 -0.00083 3.05895 D21 -1.23279 -0.00001 0.00000 -0.00218 -0.00218 -1.23496 D22 3.00101 -0.00007 0.00000 -0.00383 -0.00384 2.99717 D23 -1.08941 0.00004 0.00000 -0.00152 -0.00151 -1.09092 D24 0.90122 -0.00002 0.00000 -0.00286 -0.00287 0.89835 D25 -1.27111 -0.00007 0.00000 -0.00420 -0.00420 -1.27531 D26 0.92166 0.00004 0.00000 -0.00188 -0.00188 0.91978 D27 2.91228 -0.00001 0.00000 -0.00323 -0.00323 2.90906 D28 1.88484 0.00012 0.00000 0.00542 0.00542 1.89026 D29 -0.11438 -0.00012 0.00000 -0.00031 -0.00031 -0.11469 D30 -2.80962 0.00023 0.00000 0.00528 0.00527 -2.80435 D31 -1.01474 0.00014 0.00000 0.00343 0.00343 -1.01131 D32 -3.01396 -0.00009 0.00000 -0.00230 -0.00229 -3.01626 D33 0.57398 0.00025 0.00000 0.00329 0.00329 0.57727 D34 -2.90129 0.00002 0.00000 -0.00201 -0.00201 -2.90330 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.90131 -0.00002 0.00000 0.00200 0.00199 2.90330 D38 1.01474 -0.00014 0.00000 -0.00343 -0.00344 1.01130 D39 3.01397 0.00009 0.00000 0.00229 0.00229 3.01626 D40 -0.57396 -0.00025 0.00000 -0.00331 -0.00331 -0.57727 D41 -1.88485 -0.00012 0.00000 -0.00541 -0.00541 -1.89027 D42 0.11438 0.00012 0.00000 0.00031 0.00031 0.11469 D43 2.80964 -0.00023 0.00000 -0.00529 -0.00529 2.80434 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019408 0.001800 NO RMS Displacement 0.004917 0.001200 NO Predicted change in Energy=-1.489085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561844 -0.692998 -0.271772 2 1 0 -1.429205 -1.236249 -1.200616 3 1 0 -2.085983 -1.235368 0.509984 4 6 0 -1.561839 0.693009 -0.271777 5 1 0 -2.085982 1.235390 0.509967 6 1 0 -1.429186 1.236250 -1.200625 7 6 0 1.336979 0.703618 -0.243649 8 1 0 1.908299 1.213280 -1.018210 9 6 0 0.438108 1.437430 0.508840 10 1 0 0.389067 2.517787 0.396407 11 1 0 0.087599 1.068410 1.465938 12 6 0 1.336977 -0.703621 -0.243650 13 6 0 0.438104 -1.437431 0.508838 14 1 0 0.389061 -2.517788 0.396405 15 1 0 1.908297 -1.213285 -1.018210 16 1 0 0.087598 -1.068411 1.465937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084189 0.000000 3 H 1.086291 1.832351 0.000000 4 C 1.386007 2.145313 2.145813 0.000000 5 H 2.145814 3.076760 2.470759 1.086291 0.000000 6 H 2.145313 2.472499 3.076761 1.084189 1.832350 7 C 3.217841 3.511501 4.005533 2.898974 3.545050 8 H 4.029015 4.143959 4.928037 3.587437 4.276692 9 C 3.024548 3.682072 3.676260 2.272293 2.532163 10 H 3.815975 4.466473 4.497216 2.753602 2.789857 11 H 2.973695 3.837012 3.308429 2.425124 2.380382 12 C 2.898978 2.975104 3.545050 3.217841 4.005541 13 C 2.272295 2.539597 2.532163 3.024551 3.676274 14 H 2.753607 2.738414 2.789865 3.815979 4.497231 15 H 3.587444 3.342562 4.276698 4.029015 4.928043 16 H 2.425124 3.072355 2.380373 2.973701 3.308448 6 7 8 9 10 6 H 0.000000 7 C 2.975091 0.000000 8 H 3.342545 1.089086 0.000000 9 C 2.539592 1.383000 2.131569 0.000000 10 H 2.738410 2.144626 2.451723 1.087298 0.000000 11 H 3.072355 2.148654 3.083331 1.084006 1.826328 12 C 3.511490 1.407239 2.144962 2.440965 3.418432 13 C 3.682066 2.440964 3.394057 2.874862 3.957120 14 H 4.466467 3.418431 4.269671 3.957120 5.035575 15 H 4.143946 2.144963 2.426565 3.394058 4.269672 16 H 3.837010 2.761110 3.833022 2.705205 3.754410 11 12 13 14 15 11 H 0.000000 12 C 2.761111 0.000000 13 C 2.705205 1.383000 0.000000 14 H 3.754411 2.144625 1.087298 0.000000 15 H 3.833023 1.089086 2.131569 2.451722 0.000000 16 H 2.136821 2.148653 1.084007 1.826328 3.083330 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 -1.576238 -0.693009 -0.227392 2 1 0 -1.472799 -1.236258 -1.159941 3 1 0 -2.075591 -1.235383 0.570420 4 6 0 -1.576241 0.692998 -0.227397 5 1 0 -2.075606 1.235376 0.570405 6 1 0 -1.472795 1.236241 -1.159948 7 6 0 1.322032 0.703625 -0.290220 8 1 0 1.868770 1.213292 -1.082322 9 6 0 0.447205 1.437432 0.490097 10 1 0 0.394654 2.517788 0.379259 11 1 0 0.126895 1.068409 1.457720 12 6 0 1.322040 -0.703614 -0.290221 13 6 0 0.447219 -1.437430 0.490094 14 1 0 0.394680 -2.517787 0.379254 15 1 0 1.868783 -1.213273 -1.082324 16 1 0 0.126907 -1.068412 1.457718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388601 3.4595918 2.2561349 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 223.9904813385 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000166 0.000009 Ang= 0.02 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) = -234.543885358 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000048038 0.000011986 0.000009843 2 1 -0.000023435 0.000009561 0.000007516 3 1 0.000008883 -0.000025560 -0.000017575 4 6 -0.000047756 -0.000011973 0.000009555 5 1 0.000009292 0.000025519 -0.000017242 6 1 -0.000023912 -0.000009653 0.000007314 7 6 0.000051482 -0.000006099 -0.000013435 8 1 0.000009571 0.000007859 0.000016640 9 6 0.000038382 -0.000029219 -0.000014808 10 1 -0.000032769 -0.000002079 0.000024972 11 1 -0.000004022 0.000015644 -0.000013073 12 6 0.000051354 0.000006423 -0.000013518 13 6 0.000038461 0.000029039 -0.000014624 14 1 -0.000032917 0.000002053 0.000025005 15 1 0.000009514 -0.000007824 0.000016575 16 1 -0.000004088 -0.000015675 -0.000013145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051482 RMS 0.000022595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088950 RMS 0.000023073 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 --- -0.04112 0.00187 0.00605 0.01328 0.01465 Eigenvalues --- 0.01785 0.02003 0.02459 0.03093 0.03229 Eigenvalues --- 0.03262 0.03402 0.04110 0.04759 0.05262 Eigenvalues --- 0.05431 0.05513 0.05699 0.05985 0.06339 Eigenvalues --- 0.06393 0.07362 0.07545 0.11804 0.11937 Eigenvalues --- 0.13143 0.16293 0.17471 0.35096 0.35303 Eigenvalues --- 0.35588 0.35969 0.36380 0.36387 0.36631 Eigenvalues --- 0.36892 0.37000 0.37188 0.37361 0.46919 Eigenvalues --- 0.47137 0.50901 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D33 1 0.57598 0.57593 0.19344 -0.19338 -0.17382 D40 D30 D43 A18 A27 1 0.17379 -0.14121 0.14119 -0.12087 -0.12086 RFO step: Lambda0=5.358816440D-08 Lambda=-4.92323424D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058494 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R2 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R3 2.61917 0.00001 0.00000 0.00012 0.00012 2.61929 R4 4.29402 0.00006 0.00000 -0.00026 -0.00026 4.29375 R5 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R6 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R7 4.29401 0.00006 0.00000 -0.00027 -0.00027 4.29374 R8 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R9 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R10 2.65930 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R11 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R12 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R13 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R14 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R16 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 A1 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A2 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A3 1.59328 0.00002 0.00000 0.00062 0.00062 1.59390 A4 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A5 1.58467 0.00000 0.00000 -0.00008 -0.00008 1.58459 A6 1.90457 -0.00002 0.00000 -0.00009 -0.00009 1.90448 A7 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A8 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A9 1.90457 -0.00002 0.00000 -0.00009 -0.00009 1.90448 A10 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A11 1.58467 0.00000 0.00000 -0.00009 -0.00009 1.58459 A12 1.59327 0.00003 0.00000 0.00063 0.00063 1.59390 A13 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A14 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A15 2.13010 -0.00004 0.00000 -0.00020 -0.00020 2.12990 A16 1.78370 0.00009 0.00000 0.00083 0.00083 1.78452 A17 1.82378 -0.00004 0.00000 -0.00017 -0.00017 1.82361 A18 1.47786 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A19 2.09469 0.00000 0.00000 0.00022 0.00022 2.09492 A20 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A21 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A22 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A23 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A24 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A25 1.78370 0.00009 0.00000 0.00082 0.00082 1.78452 A26 1.82379 -0.00004 0.00000 -0.00017 -0.00018 1.82361 A27 1.47786 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A28 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A29 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A30 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 D1 2.69280 0.00000 0.00000 -0.00056 -0.00056 2.69223 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.80109 -0.00002 0.00000 -0.00061 -0.00061 -1.80170 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 -2.69282 0.00000 0.00000 0.00058 0.00058 -2.69224 D6 1.78929 -0.00001 0.00000 -0.00004 -0.00004 1.78925 D7 -1.78931 0.00001 0.00000 0.00004 0.00004 -1.78926 D8 1.80107 0.00002 0.00000 0.00062 0.00062 1.80169 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 1.27533 0.00001 0.00000 0.00023 0.00023 1.27556 D11 -0.91977 -0.00002 0.00000 -0.00034 -0.00034 -0.92011 D12 -2.90904 0.00001 0.00000 0.00009 0.00009 -2.90896 D13 -2.99715 -0.00001 0.00000 0.00000 0.00000 -2.99715 D14 1.09094 -0.00003 0.00000 -0.00056 -0.00056 1.09037 D15 -0.89834 -0.00001 0.00000 -0.00014 -0.00014 -0.89848 D16 -0.86384 0.00000 0.00000 0.00023 0.00023 -0.86361 D17 -3.05894 -0.00002 0.00000 -0.00033 -0.00033 -3.05927 D18 1.23497 0.00000 0.00000 0.00009 0.00009 1.23506 D19 0.86385 0.00000 0.00000 -0.00023 -0.00023 0.86362 D20 3.05895 0.00002 0.00000 0.00033 0.00033 3.05928 D21 -1.23496 0.00000 0.00000 -0.00009 -0.00009 -1.23505 D22 2.99717 0.00001 0.00000 -0.00001 -0.00001 2.99716 D23 -1.09092 0.00003 0.00000 0.00056 0.00056 -1.09036 D24 0.89835 0.00001 0.00000 0.00014 0.00014 0.89849 D25 -1.27531 -0.00001 0.00000 -0.00023 -0.00023 -1.27555 D26 0.91978 0.00002 0.00000 0.00033 0.00033 0.92012 D27 2.90906 -0.00001 0.00000 -0.00009 -0.00009 2.90897 D28 1.89026 0.00002 0.00000 0.00080 0.00080 1.89106 D29 -0.11469 0.00000 0.00000 0.00029 0.00029 -0.11440 D30 -2.80435 0.00002 0.00000 0.00090 0.00090 -2.80344 D31 -1.01131 0.00003 0.00000 0.00047 0.00047 -1.01084 D32 -3.01626 0.00001 0.00000 -0.00004 -0.00004 -3.01629 D33 0.57727 0.00002 0.00000 0.00058 0.00058 0.57785 D34 -2.90330 0.00001 0.00000 -0.00031 -0.00031 -2.90361 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.90330 -0.00001 0.00000 0.00030 0.00030 2.90361 D38 1.01130 -0.00003 0.00000 -0.00047 -0.00047 1.01084 D39 3.01626 -0.00001 0.00000 0.00003 0.00003 3.01629 D40 -0.57727 -0.00002 0.00000 -0.00057 -0.00057 -0.57785 D41 -1.89027 -0.00002 0.00000 -0.00079 -0.00079 -1.89106 D42 0.11469 0.00000 0.00000 -0.00029 -0.00029 0.11439 D43 2.80434 -0.00002 0.00000 -0.00090 -0.00090 2.80344 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-2.193660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562097 -0.693030 -0.271543 2 1 0 -1.430304 -1.236067 -1.200629 3 1 0 -2.085873 -1.235645 0.510277 4 6 0 -1.562091 0.693041 -0.271549 5 1 0 -2.085866 1.235666 0.510264 6 1 0 -1.430292 1.236068 -1.200640 7 6 0 1.337524 0.703603 -0.243684 8 1 0 1.909477 1.213458 -1.017638 9 6 0 0.438045 1.437218 0.508402 10 1 0 0.388752 2.517596 0.396273 11 1 0 0.087496 1.068188 1.465462 12 6 0 1.337523 -0.703605 -0.243684 13 6 0 0.438042 -1.437219 0.508402 14 1 0 0.388745 -2.517596 0.396271 15 1 0 1.909473 -1.213462 -1.017639 16 1 0 0.087494 -1.068189 1.465463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084186 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146026 0.000000 5 H 2.146026 3.076749 2.471311 1.086285 0.000000 6 H 2.145230 2.472136 3.076749 1.084186 1.832204 7 C 3.218565 3.512682 4.006094 2.899768 3.545579 8 H 4.030283 4.145817 4.929041 3.588769 4.277586 9 C 3.024374 3.682115 3.676188 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973253 3.836842 3.308104 2.424681 2.379907 12 C 2.899772 2.976596 3.545583 3.218564 4.006095 13 C 2.272155 2.540073 2.531952 3.024378 3.676198 14 H 2.753325 2.738858 2.789289 3.815748 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379904 2.973259 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976591 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540073 1.383072 2.131661 0.000000 10 H 2.738862 2.144827 2.452045 1.087298 0.000000 11 H 3.072453 2.148645 3.083263 1.083989 1.826117 12 C 3.512676 1.407208 2.145057 2.440865 3.418457 13 C 3.682114 2.440865 3.394114 2.874438 3.956711 14 H 4.466432 3.418457 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704796 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832926 1.089076 2.131661 2.452044 0.000000 16 H 2.136377 2.148646 1.083989 1.826117 3.083263 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 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400392 3.4584491 2.2556453 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 223.9832703767 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 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) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000007331 0.000001575 0.000002636 2 1 0.000000114 0.000003531 0.000000578 3 1 0.000005482 -0.000004472 0.000000079 4 6 -0.000007382 -0.000001621 0.000002573 5 1 0.000005524 0.000004450 0.000000116 6 1 0.000000097 -0.000003496 0.000000622 7 6 0.000009200 0.000005103 0.000000132 8 1 0.000000899 0.000000568 0.000001154 9 6 0.000004329 -0.000009323 -0.000003101 10 1 -0.000008705 -0.000000388 0.000002258 11 1 -0.000003974 -0.000002790 -0.000003712 12 6 0.000009217 -0.000005160 0.000000063 13 6 0.000004234 0.000009348 -0.000003144 14 1 -0.000008685 0.000000389 0.000002293 15 1 0.000000906 -0.000000564 0.000001159 16 1 -0.000003924 0.000002848 -0.000003707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009348 RMS 0.000004442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019596 RMS 0.000004825 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 --- -0.03987 0.00187 0.00605 0.01424 0.01465 Eigenvalues --- 0.01781 0.02003 0.02459 0.03142 0.03217 Eigenvalues --- 0.03229 0.03402 0.04146 0.04759 0.05008 Eigenvalues --- 0.05431 0.05513 0.05633 0.05949 0.06359 Eigenvalues --- 0.06393 0.07337 0.07545 0.11804 0.11925 Eigenvalues --- 0.13143 0.15883 0.17471 0.35099 0.35303 Eigenvalues --- 0.35602 0.35969 0.36380 0.36389 0.36635 Eigenvalues --- 0.36892 0.37000 0.37188 0.37361 0.46910 Eigenvalues --- 0.47137 0.50889 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D40 1 0.58211 0.58201 0.18471 -0.18452 0.17224 D33 D43 D30 R3 A27 1 -0.17223 0.12935 -0.12931 -0.11654 -0.11644 RFO step: Lambda0=5.203101838D-12 Lambda=-2.51655148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013763 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R2 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29375 0.00000 0.00000 -0.00006 -0.00006 4.29369 R5 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R6 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R7 4.29374 0.00000 0.00000 -0.00005 -0.00005 4.29369 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R10 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R11 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R12 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R16 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A2 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A3 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A4 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A5 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A6 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A7 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A8 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A9 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A10 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A11 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58446 A12 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A13 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A14 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A15 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A16 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A17 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A18 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A19 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A20 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A21 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A22 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A23 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A24 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A25 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A26 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A27 1.47756 -0.00001 0.00000 -0.00013 -0.00013 1.47742 A28 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A29 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A30 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 D1 2.69223 0.00000 0.00000 0.00007 0.00007 2.69230 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.80170 0.00000 0.00000 -0.00006 -0.00006 -1.80176 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.69224 0.00000 0.00000 -0.00006 -0.00006 -2.69230 D6 1.78925 -0.00001 0.00000 -0.00012 -0.00012 1.78913 D7 -1.78926 0.00001 0.00000 0.00013 0.00013 -1.78913 D8 1.80169 0.00000 0.00000 0.00007 0.00007 1.80176 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.27556 0.00000 0.00000 -0.00002 -0.00002 1.27554 D11 -0.92011 0.00000 0.00000 -0.00015 -0.00015 -0.92026 D12 -2.90896 0.00000 0.00000 -0.00008 -0.00008 -2.90904 D13 -2.99715 0.00000 0.00000 -0.00003 -0.00003 -2.99718 D14 1.09037 0.00000 0.00000 -0.00016 -0.00016 1.09021 D15 -0.89848 0.00000 0.00000 -0.00009 -0.00009 -0.89857 D16 -0.86361 0.00000 0.00000 0.00001 0.00001 -0.86360 D17 -3.05927 -0.00001 0.00000 -0.00013 -0.00013 -3.05940 D18 1.23506 0.00000 0.00000 -0.00005 -0.00005 1.23501 D19 0.86362 0.00000 0.00000 -0.00001 -0.00001 0.86361 D20 3.05928 0.00001 0.00000 0.00012 0.00012 3.05940 D21 -1.23505 0.00000 0.00000 0.00005 0.00005 -1.23500 D22 2.99716 0.00000 0.00000 0.00003 0.00003 2.99719 D23 -1.09036 0.00000 0.00000 0.00016 0.00016 -1.09020 D24 0.89849 0.00000 0.00000 0.00008 0.00008 0.89858 D25 -1.27555 0.00000 0.00000 0.00001 0.00001 -1.27553 D26 0.92012 0.00000 0.00000 0.00014 0.00014 0.92026 D27 2.90897 0.00000 0.00000 0.00007 0.00007 2.90904 D28 1.89106 0.00000 0.00000 0.00014 0.00014 1.89119 D29 -0.11440 0.00000 0.00000 0.00011 0.00011 -0.11429 D30 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D31 -1.01084 0.00000 0.00000 0.00007 0.00007 -1.01077 D32 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D33 0.57785 0.00000 0.00000 0.00000 0.00000 0.57785 D34 -2.90361 0.00000 0.00000 -0.00007 -0.00007 -2.90368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.90361 0.00000 0.00000 0.00007 0.00007 2.90368 D38 1.01084 0.00000 0.00000 -0.00007 -0.00007 1.01077 D39 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D40 -0.57785 0.00000 0.00000 -0.00001 -0.00001 -0.57785 D41 -1.89106 0.00000 0.00000 -0.00013 -0.00013 -1.89119 D42 0.11439 0.00000 0.00000 -0.00011 -0.00011 0.11429 D43 2.80344 0.00000 0.00000 -0.00007 -0.00007 2.80337 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.258014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0863 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R7 R(4,9) 2.2722 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3831 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4072 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,11) 1.084 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R16 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0574 -DE/DX = 0.0 ! ! A3 A(2,1,13) 91.3238 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9682 -DE/DX = 0.0 ! ! A5 A(3,1,13) 90.7902 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.1185 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9682 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0573 -DE/DX = 0.0 ! ! A9 A(1,4,9) 109.1185 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A11 A(5,4,9) 90.7901 -DE/DX = 0.0 ! ! A12 A(6,4,9) 91.324 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.6634 -DE/DX = 0.0 ! ! A14 A(8,7,12) 117.9146 -DE/DX = 0.0 ! ! A15 A(9,7,12) 122.0341 -DE/DX = 0.0 ! ! A16 A(4,9,7) 102.2457 -DE/DX = 0.0 ! ! A17 A(4,9,10) 104.4851 -DE/DX = 0.0 ! ! A18 A(4,9,11) 84.6579 -DE/DX = 0.0 ! ! A19 A(7,9,10) 120.03 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.6535 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4979 -DE/DX = 0.0 ! ! A22 A(7,12,13) 122.0341 -DE/DX = 0.0 ! ! A23 A(7,12,15) 117.9146 -DE/DX = 0.0 ! ! A24 A(13,12,15) 118.6633 -DE/DX = 0.0 ! ! A25 A(1,13,12) 102.2457 -DE/DX = 0.0 ! ! A26 A(1,13,14) 104.4852 -DE/DX = 0.0 ! ! A27 A(1,13,16) 84.6577 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.03 -DE/DX = 0.0 ! ! A29 A(12,13,16) 120.6535 -DE/DX = 0.0 ! ! A30 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -103.2296 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.254 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 102.5165 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -102.5172 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 103.2291 -DE/DX = 0.0 ! ! D9 D(13,1,4,9) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) 73.0841 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -52.7182 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) -166.671 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) -171.7239 -DE/DX = 0.0 ! ! D14 D(3,1,13,14) 62.4738 -DE/DX = 0.0 ! ! D15 D(3,1,13,16) -51.4791 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) -49.481 -DE/DX = 0.0 ! ! D17 D(4,1,13,14) -175.2833 -DE/DX = 0.0 ! ! D18 D(4,1,13,16) 70.7639 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) 49.4817 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 175.284 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -70.7631 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) 171.7246 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -62.4731 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 51.4798 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) -73.0835 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) 52.7188 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) 166.6717 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) 108.3496 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -6.5545 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -160.6255 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) -57.9168 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -172.8209 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 33.1081 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) -166.3646 -DE/DX = 0.0 ! ! D35 D(8,7,12,15) 0.0 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) 166.3645 -DE/DX = 0.0 ! ! D38 D(7,12,13,1) 57.9166 -DE/DX = 0.0 ! ! D39 D(7,12,13,14) 172.8207 -DE/DX = 0.0 ! ! D40 D(7,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D41 D(15,12,13,1) -108.3498 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 6.5543 -DE/DX = 0.0 ! ! D43 D(15,12,13,16) 160.6255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562097 -0.693030 -0.271543 2 1 0 -1.430304 -1.236067 -1.200629 3 1 0 -2.085873 -1.235645 0.510277 4 6 0 -1.562091 0.693041 -0.271549 5 1 0 -2.085866 1.235666 0.510264 6 1 0 -1.430292 1.236068 -1.200640 7 6 0 1.337524 0.703603 -0.243684 8 1 0 1.909477 1.213458 -1.017638 9 6 0 0.438045 1.437218 0.508402 10 1 0 0.388752 2.517596 0.396273 11 1 0 0.087496 1.068188 1.465462 12 6 0 1.337523 -0.703605 -0.243684 13 6 0 0.438042 -1.437219 0.508402 14 1 0 0.388745 -2.517596 0.396271 15 1 0 1.909473 -1.213462 -1.017639 16 1 0 0.087494 -1.068189 1.465463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084186 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146026 0.000000 5 H 2.146026 3.076749 2.471311 1.086285 0.000000 6 H 2.145230 2.472136 3.076749 1.084186 1.832204 7 C 3.218565 3.512682 4.006094 2.899768 3.545579 8 H 4.030283 4.145817 4.929041 3.588769 4.277586 9 C 3.024374 3.682115 3.676188 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973253 3.836842 3.308104 2.424681 2.379907 12 C 2.899772 2.976596 3.545583 3.218564 4.006095 13 C 2.272155 2.540073 2.531952 3.024378 3.676198 14 H 2.753325 2.738858 2.789289 3.815748 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379904 2.973259 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976591 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540073 1.383072 2.131661 0.000000 10 H 2.738862 2.144827 2.452045 1.087298 0.000000 11 H 3.072453 2.148645 3.083263 1.083989 1.826117 12 C 3.512676 1.407208 2.145057 2.440865 3.418457 13 C 3.682114 2.440865 3.394114 2.874438 3.956711 14 H 4.466432 3.418457 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704796 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832926 1.089076 2.131661 2.452044 0.000000 16 H 2.136377 2.148646 1.083989 1.826117 3.083263 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 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400392 3.4584491 2.2556453 ********************************************************************** 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 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -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 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 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 0.00000 0.70191 0.70234 0.00068 2 2S 0.00072 -0.00042 0.03471 0.03552 -0.00005 3 2PX 0.00005 -0.00002 0.00018 0.00020 -0.00016 4 2PY -0.00008 0.00001 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00385 0.00176 -0.00792 -0.01598 0.00013 7 3PX -0.00170 0.00061 -0.00044 -0.00101 0.00037 8 3PY 0.00007 -0.00054 0.00108 -0.00230 0.00014 9 3PZ -0.00045 0.00022 -0.00016 -0.00044 -0.00030 10 4XX -0.00001 0.00002 -0.00670 -0.00648 -0.00008 11 4YY 0.00023 -0.00012 -0.00656 -0.00589 -0.00007 12 4ZZ 0.00017 -0.00014 -0.00650 -0.00625 -0.00012 13 4XY 0.00001 -0.00009 0.00008 -0.00001 -0.00001 14 4XZ -0.00008 0.00006 -0.00009 -0.00010 -0.00001 15 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 16 2 H 1S 0.00028 -0.00014 -0.00016 0.00005 -0.00011 17 2S 0.00024 -0.00018 0.00187 0.00182 -0.00006 18 3 H 1S 0.00019 -0.00008 -0.00018 0.00006 0.00003 19 2S 0.00035 -0.00036 0.00190 0.00190 0.00031 20 4 C 1S -0.00008 0.00000 0.70203 -0.70222 0.00068 21 2S -0.00072 -0.00041 0.03472 -0.03552 -0.00005 22 2PX -0.00005 -0.00002 0.00018 -0.00020 -0.00016 23 2PY -0.00008 -0.00001 0.00027 0.00025 0.00004 24 2PZ 0.00001 0.00000 0.00009 -0.00010 0.00006 25 3S 0.00386 0.00174 -0.00792 0.01598 0.00013 26 3PX 0.00170 0.00060 -0.00044 0.00101 0.00037 27 3PY 0.00007 0.00054 -0.00108 -0.00230 -0.00014 28 3PZ 0.00045 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109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52903 17 2S 0.31873 18 3 H 1S 0.52921 19 2S 0.32549 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52921 36 2S 0.32549 37 6 H 1S 0.52903 38 2S 0.31873 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19553 47 3PZ 0.29024 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 H 1S 0.53357 55 2S 0.34595 56 9 C 1S 1.99218 57 2S 0.70172 58 2PX 0.60046 59 2PY 0.73022 60 2PZ 0.69996 61 3S 0.62304 62 3PX 0.37682 63 3PY 0.28780 64 3PZ 0.31367 65 4XX -0.01613 66 4YY 0.01096 67 4ZZ 0.00287 68 4XY 0.00384 69 4XZ 0.00452 70 4YZ 0.00496 71 10 H 1S 0.53023 72 2S 0.32949 73 11 H 1S 0.53077 74 2S 0.31341 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19553 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 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31367 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023116 0.382184 0.376815 0.570245 -0.038184 -0.034304 2 H 0.382184 0.553318 -0.042359 -0.034304 0.004828 -0.007933 3 H 0.376815 -0.042359 0.570651 -0.038184 -0.008126 0.004828 4 C 0.570245 -0.034304 -0.038184 5.023116 0.376815 0.382184 5 H -0.038184 0.004828 -0.008126 0.376815 0.570651 -0.042359 6 H -0.034304 -0.007933 0.004828 0.382184 -0.042359 0.553319 7 C -0.022235 0.000448 0.000524 -0.013624 0.000309 -0.002515 8 H -0.000100 -0.000006 0.000006 0.000600 -0.000044 0.000400 9 C -0.014198 0.000601 0.000868 0.090642 -0.008624 -0.007011 10 H 0.000937 -0.000023 -0.000025 -0.004596 0.000387 -0.000779 11 H -0.006334 -0.000001 0.000433 -0.013431 -0.002766 0.000918 12 C -0.013624 -0.002515 0.000309 -0.022235 0.000524 0.000448 13 C 0.090642 -0.007011 -0.008624 -0.014198 0.000868 0.000601 14 H -0.004596 -0.000779 0.000387 0.000937 -0.000025 -0.000023 15 H 0.000600 0.000400 -0.000044 -0.000100 0.000006 -0.000006 16 H -0.013430 0.000917 -0.002766 -0.006334 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.022235 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 2 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 3 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 4 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 5 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 6 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 7 C 4.789081 0.369500 0.564507 -0.026899 -0.029618 0.546477 8 H 0.369500 0.617449 -0.059617 -0.007310 0.005452 -0.045290 9 C 0.564507 -0.059617 5.097541 0.362287 0.370661 -0.043039 10 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 11 H -0.029618 0.005452 0.370661 -0.043161 0.564548 -0.013396 12 C 0.546477 -0.045290 -0.043039 0.005466 -0.013396 4.789080 13 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564507 14 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 15 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 16 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 13 14 15 16 1 C 0.090642 -0.004596 0.000600 -0.013430 2 H -0.007011 -0.000779 0.000400 0.000917 3 H -0.008624 0.000387 -0.000044 -0.002766 4 C -0.014198 0.000937 -0.000100 -0.006334 5 H 0.000868 -0.000025 0.000006 0.000433 6 H 0.000601 -0.000023 -0.000006 -0.000001 7 C -0.043039 0.005466 -0.045290 -0.013395 8 H 0.006653 -0.000159 -0.008003 -0.000012 9 C -0.030612 0.000390 0.006653 0.005838 10 H 0.000390 -0.000007 -0.000159 -0.000092 11 H 0.005838 -0.000092 -0.000012 0.005138 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097541 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617450 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.152235 3 H 0.145307 4 C -0.297535 5 H 0.145308 6 H 0.152234 7 C -0.079697 8 H 0.120480 9 C -0.336887 10 H 0.140275 11 H 0.155821 12 C -0.079696 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000007 7 C 0.040784 9 C -0.040791 12 C 0.040784 13 C -0.040791 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= -1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1257 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= -0.0001 XXXZ= -16.8038 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.7291 ZZZY= 0.0000 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= -4.1389 ZZXY= 0.0000 N-N= 2.239832703767D+02 E-N=-9.900908545118D+02 KE= 2.321593949527D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091914 36 V 0.250016 1.128418 37 V 0.293467 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947961 52 V 0.675424 2.385038 53 V 0.730265 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813900 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865639 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315853 68 V 1.070440 2.305367 69 V 1.111728 2.483518 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386704 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933865 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992858 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547522 92 V 2.197774 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114954 98 V 2.576605 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593949527D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C6H10|MDF14|08-Nov- 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,-1.5620 967507,-0.6930301362,-0.2715433589|H,-1.4303036795,-1.2360673748,-1.20 06294781|H,-2.0858727438,-1.2356446567,0.5102766366|C,-1.5620907373,0. 6930407655,-0.2715489472|H,-2.0858661204,1.2356661495,0.5102639273|H,- 1.4302918407,1.2360682355,-1.2006400624|C,1.3375244866,0.7036028906,-0 .2436842068|H,1.9094769578,1.2134583967,-1.0176384359|C,0.4380448846,1 .4372183912,0.5084021189|H,0.3887516689,2.5175955344,0.396272997|H,0.0 874959158,1.0681875578,1.4654624911|C,1.3375225218,-0.7036052069,-0.24 36842457|C,0.4380423604,-1.4372193319,0.5084024984|H,0.3887452233,-2.5 175960245,0.3962708561|H,1.9094732836,-1.2134620048,-1.0176389318|H,0. 0874935696,-1.0681891854,1.4654631413||Version=EM64W-G09RevD.01|State= 1-A|HF=-234.5438856|RMSD=2.949e-009|RMSF=4.442e-006|Dipole=-0.1551469, 0.0000015,-0.0022479|Quadrupole=-2.0959679,1.5078117,0.5881562,0.00000 42,-2.0122374,0.0000056|PG=C01 [X(C6H10)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 15:58:52 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5620967507,-0.6930301362,-0.2715433589 H,0,-1.4303036795,-1.2360673748,-1.2006294781 H,0,-2.0858727438,-1.2356446567,0.5102766366 C,0,-1.5620907373,0.6930407655,-0.2715489472 H,0,-2.0858661204,1.2356661495,0.5102639273 H,0,-1.4302918407,1.2360682355,-1.2006400624 C,0,1.3375244866,0.7036028906,-0.2436842068 H,0,1.9094769578,1.2134583967,-1.0176384359 C,0,0.4380448846,1.4372183912,0.5084021189 H,0,0.3887516689,2.5175955344,0.396272997 H,0,0.0874959158,1.0681875578,1.4654624911 C,0,1.3375225218,-0.7036052069,-0.2436842457 C,0,0.4380423604,-1.4372193319,0.5084024984 H,0,0.3887452233,-2.5175960245,0.3962708561 H,0,1.9094732836,-1.2134620048,-1.0176389318 H,0,0.0874935696,-1.0681891854,1.4654631413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(4,9) 2.2722 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3831 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4072 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.084 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0574 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 91.3238 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9682 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 90.7902 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 109.1185 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9682 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0573 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 109.1185 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.162 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 90.7901 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 91.324 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.6634 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 117.9146 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 122.0341 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 102.2457 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 104.4851 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 84.6579 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 120.03 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.6535 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.4979 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 122.0341 calculate D2E/DX2 analytically ! ! A23 A(7,12,15) 117.9146 calculate D2E/DX2 analytically ! ! A24 A(13,12,15) 118.6633 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 102.2457 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 104.4852 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 84.6577 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 120.03 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 120.6535 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 114.498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.2537 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -103.2296 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.254 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 102.5165 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -102.5172 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 103.2291 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,9) -0.0004 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) 73.0841 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -52.7182 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,16) -166.671 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,12) -171.7239 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,14) 62.4738 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,16) -51.4791 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,12) -49.481 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,14) -175.2833 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,16) 70.7639 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,7) 49.4817 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,10) 175.284 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) -70.7631 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,7) 171.7246 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -62.4731 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 51.4798 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,7) -73.0835 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,10) 52.7188 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,11) 166.6717 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,4) 108.3496 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -6.5545 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -160.6255 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,4) -57.9168 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -172.8209 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 33.1081 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) -166.3646 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) 166.3645 calculate D2E/DX2 analytically ! ! D38 D(7,12,13,1) 57.9166 calculate D2E/DX2 analytically ! ! D39 D(7,12,13,14) 172.8207 calculate D2E/DX2 analytically ! ! D40 D(7,12,13,16) -33.1081 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,1) -108.3498 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 6.5543 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,16) 160.6255 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 -1.562097 -0.693030 -0.271543 2 1 0 -1.430304 -1.236067 -1.200629 3 1 0 -2.085873 -1.235645 0.510277 4 6 0 -1.562091 0.693041 -0.271549 5 1 0 -2.085866 1.235666 0.510264 6 1 0 -1.430292 1.236068 -1.200640 7 6 0 1.337524 0.703603 -0.243684 8 1 0 1.909477 1.213458 -1.017638 9 6 0 0.438045 1.437218 0.508402 10 1 0 0.388752 2.517596 0.396273 11 1 0 0.087496 1.068188 1.465462 12 6 0 1.337523 -0.703605 -0.243684 13 6 0 0.438042 -1.437219 0.508402 14 1 0 0.388745 -2.517596 0.396271 15 1 0 1.909473 -1.213462 -1.017639 16 1 0 0.087494 -1.068189 1.465463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084186 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146026 0.000000 5 H 2.146026 3.076749 2.471311 1.086285 0.000000 6 H 2.145230 2.472136 3.076749 1.084186 1.832204 7 C 3.218565 3.512682 4.006094 2.899768 3.545579 8 H 4.030283 4.145817 4.929041 3.588769 4.277586 9 C 3.024374 3.682115 3.676188 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973253 3.836842 3.308104 2.424681 2.379907 12 C 2.899772 2.976596 3.545583 3.218564 4.006095 13 C 2.272155 2.540073 2.531952 3.024378 3.676198 14 H 2.753325 2.738858 2.789289 3.815748 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379904 2.973259 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976591 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540073 1.383072 2.131661 0.000000 10 H 2.738862 2.144827 2.452045 1.087298 0.000000 11 H 3.072453 2.148645 3.083263 1.083989 1.826117 12 C 3.512676 1.407208 2.145057 2.440865 3.418457 13 C 3.682114 2.440865 3.394114 2.874438 3.956711 14 H 4.466432 3.418457 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704796 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832926 1.089076 2.131661 2.452044 0.000000 16 H 2.136377 2.148646 1.083989 1.826117 3.083263 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 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400392 3.4584491 2.2556453 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.979145508176 -1.309656336604 -0.429630128888 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 -2.979145508176 -1.309656336604 -0.429630128888 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 -2.979145508176 -1.309656336604 -0.429630128888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.979145508176 -1.309656336604 -0.429630128888 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.785009283044 -2.335844814367 -2.192267862000 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 -2.785009283044 -2.335844814367 -2.192267862000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.922335688356 -2.335056380309 1.077968850547 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 -3.922335688356 -2.335056380309 1.077968850547 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.979149584709 1.309638068352 -0.429637972356 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 -2.979149584709 1.309638068352 -0.429637972356 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 -2.979149584709 1.309638068352 -0.429637972356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.979149584709 1.309638068352 -0.429637972356 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.922350859125 2.335044232780 1.077949921808 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 -3.922350859125 2.335044232780 1.077949921808 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.785014486478 2.335814452399 -2.192283082644 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 -2.785014486478 2.335814452399 -2.192283082644 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.499302698895 1.329629323851 -0.548037589648 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 2.499302698895 1.329629323851 -0.548037589648 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 2.499302698895 1.329629323851 -0.548037589648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.499302698895 1.329629323851 -0.548037589648 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 3.533953180702 2.293124315292 -2.043621377860 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 3.533953180702 2.293124315292 -2.043621377860 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 0.844713805313 2.715950439964 0.925563574581 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 C9 Shell 24 SP 3 bf 57 - 60 0.844713805313 2.715950439964 0.925563574581 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 C9 Shell 25 SP 1 bf 61 - 64 0.844713805313 2.715950439964 0.925563574581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 0.844713805313 2.715950439964 0.925563574581 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.744982924081 4.757567030321 0.716683384089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.744982924081 4.757567030321 0.716683384089 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 0.239050235082 2.018577597118 2.753940292578 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 0.239050235082 2.018577597118 2.753940292578 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 2.499314320731 -1.329608592417 -0.548040660420 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 2.499314320731 -1.329608592417 -0.548040660420 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 2.499314320731 -1.329608592417 -0.548040660420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 2.499314320731 -1.329608592417 -0.548040660420 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 0.844740384506 -2.715949642600 0.925558081153 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 C13 Shell 36 SP 3 bf 91 - 94 0.844740384506 -2.715949642600 0.925558081153 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 C13 Shell 37 SP 1 bf 95 - 98 0.844740384506 -2.715949642600 0.925558081153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 0.844740384506 -2.715949642600 0.925558081153 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.745025495032 -4.757566042473 0.716668581140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.745025495032 -4.757566042473 0.716668581140 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.533972659307 -2.293090589829 -2.043627467035 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 3.533972659307 -2.293090589829 -2.043627467035 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.239069123440 -2.018589364209 2.753936932847 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 0.239069123440 -2.018589364209 2.753936932847 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 223.9832703767 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: "H:\Trans_states_complab\ex_1_classic_DA\DA_TS_optB3LYP_MOs.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) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.11D-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= 1.75D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 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 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -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 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 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 0.00000 0.70191 0.70234 0.00068 2 2S 0.00072 -0.00042 0.03471 0.03552 -0.00005 3 2PX 0.00005 -0.00002 0.00018 0.00020 -0.00016 4 2PY -0.00008 0.00001 -0.00027 0.00025 -0.00004 5 2PZ -0.00001 0.00000 0.00009 0.00010 0.00006 6 3S -0.00385 0.00176 -0.00792 -0.01598 0.00013 7 3PX -0.00170 0.00061 -0.00044 -0.00101 0.00037 8 3PY 0.00007 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109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52903 17 2S 0.31873 18 3 H 1S 0.52921 19 2S 0.32549 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52921 36 2S 0.32549 37 6 H 1S 0.52903 38 2S 0.31873 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19553 47 3PZ 0.29024 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 H 1S 0.53357 55 2S 0.34595 56 9 C 1S 1.99218 57 2S 0.70172 58 2PX 0.60046 59 2PY 0.73022 60 2PZ 0.69996 61 3S 0.62304 62 3PX 0.37682 63 3PY 0.28780 64 3PZ 0.31367 65 4XX -0.01613 66 4YY 0.01096 67 4ZZ 0.00287 68 4XY 0.00384 69 4XZ 0.00452 70 4YZ 0.00496 71 10 H 1S 0.53023 72 2S 0.32949 73 11 H 1S 0.53077 74 2S 0.31341 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19553 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 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31367 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023116 0.382184 0.376815 0.570245 -0.038184 -0.034304 2 H 0.382184 0.553318 -0.042359 -0.034304 0.004828 -0.007933 3 H 0.376815 -0.042359 0.570651 -0.038184 -0.008126 0.004828 4 C 0.570245 -0.034304 -0.038184 5.023116 0.376815 0.382184 5 H -0.038184 0.004828 -0.008126 0.376815 0.570651 -0.042359 6 H -0.034304 -0.007933 0.004828 0.382184 -0.042359 0.553319 7 C -0.022235 0.000448 0.000524 -0.013624 0.000309 -0.002515 8 H -0.000100 -0.000006 0.000006 0.000600 -0.000044 0.000400 9 C -0.014198 0.000601 0.000868 0.090642 -0.008624 -0.007011 10 H 0.000937 -0.000023 -0.000025 -0.004596 0.000387 -0.000779 11 H -0.006334 -0.000001 0.000433 -0.013431 -0.002766 0.000918 12 C -0.013624 -0.002515 0.000309 -0.022235 0.000524 0.000448 13 C 0.090642 -0.007011 -0.008624 -0.014198 0.000868 0.000601 14 H -0.004596 -0.000779 0.000387 0.000937 -0.000025 -0.000023 15 H 0.000600 0.000400 -0.000044 -0.000100 0.000006 -0.000006 16 H -0.013430 0.000917 -0.002766 -0.006334 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.022235 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 2 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 3 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 4 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 5 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 6 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 7 C 4.789080 0.369500 0.564507 -0.026899 -0.029618 0.546477 8 H 0.369500 0.617450 -0.059617 -0.007310 0.005452 -0.045290 9 C 0.564507 -0.059617 5.097541 0.362287 0.370661 -0.043039 10 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 11 H -0.029618 0.005452 0.370661 -0.043161 0.564548 -0.013396 12 C 0.546477 -0.045290 -0.043039 0.005466 -0.013396 4.789080 13 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564507 14 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 15 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 16 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 13 14 15 16 1 C 0.090642 -0.004596 0.000600 -0.013430 2 H -0.007011 -0.000779 0.000400 0.000917 3 H -0.008624 0.000387 -0.000044 -0.002766 4 C -0.014198 0.000937 -0.000100 -0.006334 5 H 0.000868 -0.000025 0.000006 0.000433 6 H 0.000601 -0.000023 -0.000006 -0.000001 7 C -0.043039 0.005466 -0.045290 -0.013395 8 H 0.006653 -0.000159 -0.008003 -0.000012 9 C -0.030612 0.000390 0.006653 0.005838 10 H 0.000390 -0.000007 -0.000159 -0.000092 11 H 0.005838 -0.000092 -0.000012 0.005138 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097541 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617450 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.152235 3 H 0.145307 4 C -0.297535 5 H 0.145308 6 H 0.152234 7 C -0.079696 8 H 0.120480 9 C -0.336887 10 H 0.140275 11 H 0.155821 12 C -0.079696 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000007 7 C 0.040784 9 C -0.040791 12 C 0.040784 13 C -0.040791 APT charges: 1 1 C -0.008312 2 H -0.005163 3 H 0.004294 4 C -0.008311 5 H 0.004295 6 H -0.005164 7 C -0.060651 8 H 0.005096 9 C 0.067094 10 H 0.002112 11 H -0.004469 12 C -0.060650 13 C 0.067093 14 H 0.002112 15 H 0.005096 16 H -0.004468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009181 4 C -0.009180 7 C -0.055556 9 C 0.064736 12 C -0.055555 13 C 0.064736 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= -1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1258 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= -0.0001 XXXZ= -16.8038 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.7291 ZZZY= 0.0000 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= -4.1389 ZZXY= 0.0000 N-N= 2.239832703767D+02 E-N=-9.900908541138D+02 KE= 2.321593948620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128418 37 V 0.293467 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385038 53 V 0.730265 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813900 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865639 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315853 68 V 1.070440 2.305367 69 V 1.111728 2.483518 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386704 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933865 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992858 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536845 91 V 2.195238 3.547522 92 V 2.197774 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114954 98 V 2.576605 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593948620D+02 Exact polarizability: 76.071 0.000 80.746 -6.781 0.000 50.533 Approx polarizability: 130.576 0.000 137.842 -12.364 0.000 74.236 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 --- -526.6998 -9.8743 -2.0065 -0.0010 -0.0006 0.0003 Low frequencies --- 8.0628 136.1620 201.4822 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334381 3.1379219 0.8390805 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 -- -526.6998 136.1612 201.4811 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 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 -0.12 0.04 -0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 3 1 -0.09 0.05 -0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 4 6 0.38 0.10 0.12 0.09 0.05 -0.16 0.06 0.16 0.13 5 1 -0.09 -0.05 -0.06 0.06 0.30 -0.34 0.04 0.01 0.22 6 1 -0.12 -0.04 -0.02 0.20 -0.19 -0.29 -0.09 0.29 0.19 7 6 -0.01 -0.07 -0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 8 1 0.09 0.01 0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 9 6 -0.36 -0.12 -0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 10 1 -0.24 -0.10 -0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 11 1 0.18 0.04 0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 12 6 -0.01 0.07 -0.02 0.03 0.02 -0.04 0.09 -0.05 0.06 13 6 -0.36 0.12 -0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 14 1 -0.24 0.10 -0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 15 1 0.09 -0.01 0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 16 1 0.18 -0.04 0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 4 5 6 A A A Frequencies -- 283.8358 374.9143 405.1787 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 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 -0.27 0.00 0.05 0.10 0.01 0.01 0.35 0.09 0.09 3 1 0.01 0.00 0.14 0.04 0.01 -0.01 0.31 0.04 0.06 4 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 0.10 -0.07 5 1 0.01 0.00 0.14 0.04 -0.01 -0.01 -0.31 0.04 -0.06 6 1 -0.27 0.00 0.05 0.10 -0.01 0.01 -0.35 0.09 -0.09 7 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 -0.06 0.05 8 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 0.14 -0.02 0.16 9 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 -0.04 -0.04 -0.03 10 1 -0.04 0.03 -0.27 0.06 0.20 -0.33 0.12 -0.03 0.07 11 1 -0.14 0.14 -0.15 0.00 0.47 0.06 -0.29 -0.09 -0.13 12 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 -0.06 -0.05 13 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 0.04 -0.04 0.03 14 1 -0.04 -0.03 -0.27 0.06 -0.20 -0.33 -0.12 -0.03 -0.07 15 1 0.37 0.03 0.22 -0.15 0.12 -0.06 -0.14 -0.02 -0.16 16 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 0.29 -0.09 0.13 7 8 9 A A A Frequencies -- 490.9792 590.0439 626.7069 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6405 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 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 0.06 0.07 3 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 -0.45 -0.06 -0.25 4 6 0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 -0.45 0.06 -0.25 6 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 -0.06 0.07 7 6 0.14 0.00 0.14 -0.10 -0.11 0.11 0.02 0.00 -0.01 8 1 0.40 0.04 0.34 -0.21 -0.02 0.10 0.04 0.01 0.00 9 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 -0.02 10 1 0.06 0.03 -0.09 0.13 0.04 -0.33 -0.02 -0.01 -0.06 11 1 -0.31 0.09 -0.14 -0.07 0.48 0.21 0.02 0.03 0.00 12 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 0.02 0.00 -0.01 13 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 -0.02 14 1 -0.06 0.03 0.09 -0.13 0.04 0.33 -0.02 0.01 -0.06 15 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 0.04 -0.01 0.00 16 1 0.31 0.09 0.14 0.07 0.48 -0.21 0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 695.9497 782.2982 814.9241 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0284 0.4998 0.1771 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 0.00 0.01 0.02 -0.02 0.03 0.34 0.05 0.06 3 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 4 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 5 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 6 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.34 -0.05 0.06 7 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 8 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.00 9 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 10 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 -0.28 -0.03 -0.06 11 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 -0.31 -0.15 -0.19 12 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 13 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 14 1 0.32 -0.09 0.28 0.43 -0.10 0.31 -0.28 0.03 -0.06 15 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.00 16 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 856.6086 911.2840 949.9899 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1657 17.3485 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 -0.08 0.43 -0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 3 1 0.13 -0.43 -0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 4 6 -0.01 0.01 0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 5 1 0.13 0.43 -0.18 0.35 0.11 0.14 -0.14 -0.04 -0.05 6 1 -0.08 -0.43 -0.24 0.35 0.12 0.11 -0.10 -0.04 -0.03 7 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 8 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 9 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 10 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 11 1 0.07 0.02 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 12 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 13 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 14 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 15 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 16 1 0.07 -0.02 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.3255 984.0057 994.3649 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9511 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 0.11 -0.04 0.05 0.03 -0.07 0.03 -0.54 0.01 -0.12 3 1 0.06 -0.01 0.03 0.40 -0.06 0.17 0.27 0.06 0.15 4 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 5 1 0.06 0.01 0.03 -0.40 -0.06 -0.17 -0.27 0.06 -0.15 6 1 0.11 0.04 0.05 -0.03 -0.07 -0.03 0.54 0.01 0.12 7 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.01 8 1 -0.30 -0.07 -0.16 0.26 0.04 0.19 0.11 -0.01 0.06 9 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 10 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.06 11 1 -0.19 0.07 -0.07 -0.20 -0.02 -0.07 0.19 0.05 0.08 12 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.01 0.01 13 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 14 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.06 15 1 -0.30 0.07 -0.16 -0.26 0.04 -0.19 -0.11 -0.01 -0.06 16 1 -0.19 -0.07 -0.07 0.20 -0.02 0.07 -0.19 0.05 -0.08 19 20 21 A A A Frequencies -- 1012.2273 1016.8737 1110.0352 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5869 5.1413 1.5841 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 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.03 0.02 3 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 0.07 -0.03 0.03 4 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 5 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 0.07 0.03 0.03 6 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.03 0.02 7 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 8 1 -0.08 0.06 -0.01 0.39 0.08 0.30 -0.16 0.55 0.04 9 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 10 1 -0.08 -0.06 -0.19 0.00 -0.03 -0.08 0.15 0.05 0.02 11 1 -0.45 0.01 -0.14 0.34 0.11 0.18 -0.19 0.25 0.10 12 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 13 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 14 1 -0.08 0.06 -0.19 0.00 -0.03 0.08 0.15 -0.05 0.02 15 1 -0.08 -0.06 -0.01 -0.39 0.08 -0.30 -0.16 -0.55 0.04 16 1 -0.45 -0.01 -0.14 -0.34 0.11 -0.18 -0.19 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.4279 1255.9610 1260.3062 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 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 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 3 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 4 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 5 1 0.01 0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 6 1 0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 7 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 8 1 0.13 -0.32 -0.01 0.06 -0.10 -0.06 -0.09 0.26 0.15 9 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 10 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 11 1 0.23 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 12 6 0.02 -0.08 -0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 13 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 14 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 15 1 -0.13 -0.32 0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 16 1 -0.23 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 25 26 27 A A A Frequencies -- 1281.0075 1326.6375 1454.2624 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 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 -0.02 0.10 -0.03 -0.08 -0.21 0.05 0.01 0.01 0.00 3 1 0.08 -0.13 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 4 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 5 1 -0.08 -0.13 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 6 1 0.02 0.10 0.03 -0.08 0.21 0.05 -0.01 0.01 0.00 7 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.05 8 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 9 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 10 1 -0.04 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 11 1 0.25 -0.27 -0.14 0.19 -0.23 -0.11 0.10 -0.36 -0.10 12 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.05 13 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 14 1 0.04 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 15 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 16 1 -0.25 -0.27 0.14 0.19 0.23 -0.11 -0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.8235 1513.9682 1567.6609 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4550 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 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 0.19 0.40 -0.24 -0.08 -0.10 0.06 -0.18 -0.27 0.20 3 1 0.02 0.38 0.31 -0.02 -0.10 -0.09 -0.03 -0.27 -0.27 4 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 5 1 -0.02 0.38 -0.31 -0.02 0.10 -0.09 -0.03 0.27 -0.27 6 1 -0.19 0.40 0.24 -0.08 0.10 0.06 -0.18 0.27 0.20 7 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 8 1 0.00 0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 9 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.05 10 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.09 -0.02 0.25 11 1 0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.08 12 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 13 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.05 14 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.09 0.02 0.25 15 1 0.00 0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 16 1 -0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.08 31 32 33 A A A Frequencies -- 1612.9423 1616.7494 3152.3742 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0099 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 0.12 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 3 1 -0.04 0.22 0.24 0.01 0.00 0.01 -0.02 -0.02 0.03 4 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.22 0.24 -0.01 0.00 -0.01 0.02 -0.02 -0.03 6 1 0.12 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 7 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 8 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 9 6 0.06 -0.08 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 10 1 -0.07 -0.06 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 11 1 -0.06 0.35 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 12 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 13 6 0.06 0.08 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 14 1 -0.07 0.06 0.21 0.16 -0.08 -0.33 0.01 0.20 0.02 15 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 16 1 -0.06 -0.35 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 34 35 36 A A A Frequencies -- 3161.8942 3162.7763 3170.0457 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0085 23.4168 26.8801 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 -0.05 0.19 0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 3 1 0.24 0.26 -0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 4 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 5 1 -0.24 0.26 0.41 -0.03 0.04 0.06 -0.08 0.09 0.13 6 1 0.05 0.19 -0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 7 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 8 1 -0.05 -0.05 0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 9 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 10 1 0.01 -0.15 0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 11 1 0.04 0.05 -0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 12 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 13 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 14 1 -0.01 -0.15 -0.02 0.02 0.48 0.06 0.02 0.51 0.06 15 1 0.05 -0.05 -0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 16 1 -0.04 0.05 0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.0550 3177.0731 3238.5980 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4202 7.5631 1.0407 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 0.05 -0.20 -0.36 0.01 -0.05 -0.10 -0.06 0.27 0.46 3 1 -0.24 -0.26 0.40 -0.06 -0.07 0.10 -0.17 -0.19 0.27 4 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 5 1 -0.24 0.26 0.40 -0.06 0.07 0.10 0.17 -0.19 -0.27 6 1 0.05 0.20 -0.36 0.01 0.05 -0.10 0.06 0.27 -0.46 7 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 8 1 -0.09 -0.09 0.14 0.28 0.26 -0.40 -0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 10 1 0.00 0.01 0.00 -0.01 0.28 -0.03 0.01 -0.15 0.01 11 1 0.01 0.02 -0.04 -0.09 -0.11 0.26 -0.06 -0.07 0.17 12 6 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 14 1 0.00 -0.01 0.00 -0.01 -0.28 -0.03 -0.01 -0.15 -0.01 15 1 -0.09 0.09 0.14 0.28 -0.26 -0.40 0.01 -0.01 -0.02 16 1 0.01 -0.02 -0.04 -0.09 0.11 0.26 0.06 -0.07 -0.17 40 41 42 A A A Frequencies -- 3244.4091 3246.7711 3262.8894 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1454 15.9398 22.3090 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 0.04 0.07 0.02 -0.10 -0.17 -0.06 0.28 0.48 3 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 -0.19 -0.22 0.31 4 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 5 1 -0.02 0.02 0.02 -0.07 0.08 0.12 -0.19 0.22 0.31 6 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 -0.06 -0.28 0.48 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 0.01 9 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 10 1 -0.03 0.42 -0.04 0.02 -0.38 0.03 0.00 -0.05 0.00 11 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 -0.02 -0.02 0.06 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 14 1 -0.03 -0.42 -0.04 -0.02 -0.38 -0.03 0.00 0.05 0.00 15 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 0.01 16 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 -0.02 0.02 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83523 521.83541 800.09974 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25565 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.32 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 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 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 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 0.894833D-51 -51.048258 -117.542958 Total V=0 0.400625D+14 13.602738 31.321461 Vib (Bot) 0.205257D-63 -63.687701 -146.646352 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989086D+00 -0.004766 -0.010974 Vib (Bot) 3 0.675992D+00 -0.170059 -0.391574 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438222D+00 -0.358306 -0.825030 Vib (Bot) 6 0.337416D+00 -0.471834 -1.086439 Vib (Bot) 7 0.255653D+00 -0.592349 -1.363933 Vib (V=0) 0.918955D+01 0.963294 2.218067 Vib (V=0) 1 0.207627D+01 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206362 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293275 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 Vib (V=0) 5 0.116486D+01 0.066274 0.152601 Vib (V=0) 6 0.110320D+01 0.042654 0.098215 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007326 0.000001569 0.000002648 2 1 0.000000114 0.000003527 0.000000570 3 1 0.000005479 -0.000004473 0.000000077 4 6 -0.000007376 -0.000001613 0.000002584 5 1 0.000005522 0.000004450 0.000000113 6 1 0.000000096 -0.000003492 0.000000614 7 6 0.000009194 0.000005077 0.000000134 8 1 0.000000898 0.000000568 0.000001154 9 6 0.000004331 -0.000009336 -0.000003100 10 1 -0.000008706 -0.000000385 0.000002258 11 1 -0.000003972 -0.000002786 -0.000003715 12 6 0.000009214 -0.000005132 0.000000063 13 6 0.000004235 0.000009360 -0.000003143 14 1 -0.000008686 0.000000385 0.000002293 15 1 0.000000905 -0.000000564 0.000001159 16 1 -0.000003922 0.000002844 -0.000003710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009360 RMS 0.000004440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019594 RMS 0.000004824 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 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46062 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D40 1 0.58160 0.58159 0.18737 -0.18737 0.17758 D33 D43 D30 A18 A27 1 -0.17758 0.15018 -0.15018 -0.11871 -0.11871 Angle between quadratic step and forces= 38.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014490 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R2 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29375 0.00000 0.00000 -0.00007 -0.00007 4.29368 R5 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R6 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R7 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R10 2.65924 0.00000 0.00000 0.00003 0.00003 2.65926 R11 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R12 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R16 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A2 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A3 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A4 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A5 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A6 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A7 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A8 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A9 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A10 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A11 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A12 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A13 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A14 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A15 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A16 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A17 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A18 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A19 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A20 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A21 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A22 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A23 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A24 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A25 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A26 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A27 1.47756 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A28 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A29 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A30 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 D1 2.69223 0.00000 0.00000 0.00010 0.00010 2.69233 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.80170 0.00000 0.00000 -0.00005 -0.00005 -1.80174 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.69224 0.00000 0.00000 -0.00009 -0.00009 -2.69233 D6 1.78925 -0.00001 0.00000 -0.00014 -0.00014 1.78911 D7 -1.78926 0.00001 0.00000 0.00015 0.00015 -1.78911 D8 1.80169 0.00000 0.00000 0.00005 0.00005 1.80174 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 1.27556 0.00000 0.00000 -0.00004 -0.00004 1.27552 D11 -0.92011 0.00000 0.00000 -0.00018 -0.00018 -0.92029 D12 -2.90896 0.00000 0.00000 -0.00011 -0.00011 -2.90907 D13 -2.99715 0.00000 0.00000 -0.00004 -0.00004 -2.99719 D14 1.09037 0.00000 0.00000 -0.00018 -0.00018 1.09019 D15 -0.89848 0.00000 0.00000 -0.00011 -0.00011 -0.89859 D16 -0.86361 0.00000 0.00000 -0.00001 -0.00001 -0.86361 D17 -3.05927 -0.00001 0.00000 -0.00015 -0.00015 -3.05942 D18 1.23506 0.00000 0.00000 -0.00008 -0.00008 1.23498 D19 0.86362 0.00000 0.00000 0.00000 0.00000 0.86361 D20 3.05928 0.00001 0.00000 0.00013 0.00013 3.05942 D21 -1.23505 0.00000 0.00000 0.00007 0.00007 -1.23498 D22 2.99716 0.00000 0.00000 0.00003 0.00003 2.99719 D23 -1.09036 0.00000 0.00000 0.00017 0.00017 -1.09019 D24 0.89849 0.00000 0.00000 0.00010 0.00010 0.89859 D25 -1.27555 0.00000 0.00000 0.00003 0.00003 -1.27552 D26 0.92012 0.00000 0.00000 0.00017 0.00017 0.92029 D27 2.90897 0.00000 0.00000 0.00010 0.00010 2.90907 D28 1.89106 0.00000 0.00000 0.00008 0.00008 1.89114 D29 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D30 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D31 -1.01084 0.00000 0.00000 0.00006 0.00006 -1.01078 D32 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D33 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D34 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D38 1.01084 0.00000 0.00000 -0.00006 -0.00006 1.01078 D39 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D40 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D41 -1.89106 0.00000 0.00000 -0.00008 -0.00008 -1.89114 D42 0.11439 0.00000 0.00000 -0.00005 -0.00005 0.11434 D43 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.398226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0863 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R7 R(4,9) 2.2722 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3831 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4072 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,11) 1.084 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R16 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0574 -DE/DX = 0.0 ! ! A3 A(2,1,13) 91.3238 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9682 -DE/DX = 0.0 ! ! A5 A(3,1,13) 90.7902 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.1185 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9682 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0573 -DE/DX = 0.0 ! ! A9 A(1,4,9) 109.1185 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A11 A(5,4,9) 90.7901 -DE/DX = 0.0 ! ! A12 A(6,4,9) 91.324 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.6634 -DE/DX = 0.0 ! ! A14 A(8,7,12) 117.9146 -DE/DX = 0.0 ! ! A15 A(9,7,12) 122.0341 -DE/DX = 0.0 ! ! A16 A(4,9,7) 102.2457 -DE/DX = 0.0 ! ! A17 A(4,9,10) 104.4851 -DE/DX = 0.0 ! ! A18 A(4,9,11) 84.6579 -DE/DX = 0.0 ! ! A19 A(7,9,10) 120.03 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.6535 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4979 -DE/DX = 0.0 ! ! A22 A(7,12,13) 122.0341 -DE/DX = 0.0 ! ! A23 A(7,12,15) 117.9146 -DE/DX = 0.0 ! ! A24 A(13,12,15) 118.6633 -DE/DX = 0.0 ! ! A25 A(1,13,12) 102.2457 -DE/DX = 0.0 ! ! A26 A(1,13,14) 104.4852 -DE/DX = 0.0 ! ! A27 A(1,13,16) 84.6577 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.03 -DE/DX = 0.0 ! ! A29 A(12,13,16) 120.6535 -DE/DX = 0.0 ! ! A30 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -103.2296 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.254 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 102.5165 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -102.5172 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 103.2291 -DE/DX = 0.0 ! ! D9 D(13,1,4,9) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) 73.0841 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -52.7182 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) -166.671 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) -171.7239 -DE/DX = 0.0 ! ! D14 D(3,1,13,14) 62.4738 -DE/DX = 0.0 ! ! D15 D(3,1,13,16) -51.4791 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) -49.481 -DE/DX = 0.0 ! ! D17 D(4,1,13,14) -175.2833 -DE/DX = 0.0 ! ! D18 D(4,1,13,16) 70.7639 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) 49.4817 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 175.284 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -70.7631 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) 171.7246 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -62.4731 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 51.4798 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) -73.0835 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) 52.7188 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) 166.6717 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) 108.3496 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -6.5545 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -160.6255 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) -57.9168 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -172.8209 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 33.1081 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) -166.3646 -DE/DX = 0.0 ! ! D35 D(8,7,12,15) 0.0 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) 166.3645 -DE/DX = 0.0 ! ! D38 D(7,12,13,1) 57.9166 -DE/DX = 0.0 ! ! D39 D(7,12,13,14) 172.8207 -DE/DX = 0.0 ! ! D40 D(7,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D41 D(15,12,13,1) -108.3498 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 6.5543 -DE/DX = 0.0 ! ! 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6,0.00000397,0.00000279,0.00000372,-0.00000921,0.00000513,-0.00000006, -0.00000423,-0.00000936,0.00000314,0.00000869,-0.00000038,-0.00000229, -0.00000090,0.00000056,-0.00000116,0.00000392,-0.00000284,0.00000371|| |@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 16:01:44 2016.