Entering Link 1 = C:\G09W\l1.exe PID= 5028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\jmboate2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86602 3.58906 0.25443 C -0.95959 2.40152 -0.30532 C -0.41064 1.12584 0.28445 C 0.6772 0.78698 -0.77106 C 0.49526 1.94834 -1.71695 C 1.39283 2.88544 -1.93728 H -1.26208 4.46943 -0.21481 H -1.4425 2.29979 -1.26253 H -0.45617 1.99256 -2.21954 H 2.35318 2.87491 -1.45509 H 1.2077 3.70011 -2.6112 H -0.39207 3.73004 1.20858 H -1.15513 0.33836 0.34713 H 0.00679 1.26547 1.27588 H 1.67156 0.74691 -0.33943 H 0.48216 -0.17164 -1.24149 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5115 -0.04522 -0.61224 C 0.32956 1.11614 -1.55812 C 1.22712 2.05324 -1.77846 C -1.03172 2.75686 0.41326 C -1.1253 1.56932 -0.1465 C -0.57634 0.29364 0.44328 H 0.31645 -1.00384 -1.08267 H -0.62188 1.16036 -2.06072 H -1.6082 1.46759 -1.10371 H -0.15892 0.43327 1.4347 H -1.32083 -0.49384 0.50596 H 1.50586 -0.0853 -0.1806 H 1.042 2.86791 -2.45237 H 2.18747 2.04271 -1.29626 H -0.55778 2.89784 1.3674 H -1.42779 3.63723 -0.05598 Iteration 1 RMS(Cart)= 0.08480879 RMS(Int)= 0.21979476 Iteration 2 RMS(Cart)= 0.05233147 RMS(Int)= 0.15801734 Iteration 3 RMS(Cart)= 0.05586923 RMS(Int)= 0.10802806 Iteration 4 RMS(Cart)= 0.05792846 RMS(Int)= 0.06605080 Iteration 5 RMS(Cart)= 0.05007706 RMS(Int)= 0.03178985 Iteration 6 RMS(Cart)= 0.03645680 RMS(Int)= 0.01691096 Iteration 7 RMS(Cart)= 0.00063257 RMS(Int)= 0.01690708 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.01690708 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01690708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5088 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3891 1.5532 3.2251 estimate D2E/DX2 ! ! R7 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5088 1.3162 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R15 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3891 3.2251 1.5532 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4379 121.8623 112.7302 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4334 121.8246 112.8566 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5919 116.3127 107.7302 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7602 124.8019 124.8019 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6159 119.6774 115.5122 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6159 115.5122 119.6774 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.2027 100.0 64.1466 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4379 112.7302 121.8623 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4334 112.8566 121.8246 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7826 111.1824 98.0648 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1012 112.3141 108.851 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5919 107.7302 116.3127 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.2027 100.0 64.1466 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.1012 112.3141 108.851 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7826 111.1824 98.0648 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4334 112.8566 121.8246 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4379 112.7302 121.8623 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5919 107.7302 116.3127 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7602 124.8019 124.8019 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6159 115.5122 119.6774 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6159 119.6774 115.5122 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4334 121.8246 112.8566 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4379 121.8623 112.7302 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5919 116.3127 107.7302 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.2027 64.1466 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7826 98.0648 111.1824 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.1012 108.851 112.3141 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.2027 64.1466 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1012 108.851 112.3141 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7826 98.0648 111.1824 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3828 179.0888 -127.2307 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6762 0.2001 53.8391 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5538 -1.1545 -4.8934 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5051 179.9568 176.1764 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1715 -114.6261 -95.8436 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3828 127.2307 -179.0888 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5538 4.8934 1.1545 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7695 64.3041 83.0451 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6762 -53.8391 -0.2001 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5051 -176.1764 -179.9568 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5585 119.9149 116.9837 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5315 -119.2824 -121.5867 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5315 119.2824 121.5867 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.91 -120.8028 -121.4296 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5585 -119.9149 -116.9837 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.91 120.8028 121.4296 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1715 114.6261 95.8436 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7695 -64.3041 -83.0451 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5538 -4.8934 -1.1545 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5051 176.1764 179.9568 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3828 -127.2307 179.0888 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6762 53.8391 0.2001 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5538 1.1545 4.8934 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3828 -179.0888 127.2307 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5051 -179.9568 -176.1764 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6762 -0.2001 -53.8391 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1715 95.8436 114.6261 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7695 -83.0451 -64.3041 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5585 -116.9837 -119.9149 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5315 121.5867 119.2824 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5315 -121.5867 -119.2824 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.91 121.4296 120.8028 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5585 116.9837 119.9149 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.91 -121.4296 -120.8028 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1715 -95.8436 -114.6261 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7695 83.0451 64.3041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514134 3.616827 -0.006867 2 6 0 -0.936278 2.301514 -0.301661 3 6 0 -0.740182 1.184909 0.540893 4 6 0 0.933159 0.663671 -1.082723 5 6 0 0.468625 1.863893 -1.664815 6 6 0 1.159207 3.095589 -1.630482 7 1 0 -1.029521 4.464735 -0.431838 8 1 0 -1.429119 2.134935 -1.244612 9 1 0 -0.489246 1.842170 -2.156555 10 1 0 2.139718 3.141768 -1.180791 11 1 0 1.004054 3.831287 -2.404982 12 1 0 -0.053420 3.824920 0.947175 13 1 0 -1.412752 0.341773 0.496810 14 1 0 -0.285791 1.324980 1.510256 15 1 0 1.907347 0.641828 -0.617710 16 1 0 0.620823 -0.291676 -1.476334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412500 0.000000 3 C 2.503071 1.412500 0.000000 4 C 3.460238 2.605260 2.389118 0.000000 5 C 2.605260 2.005855 2.605260 1.412500 0.000000 6 C 2.389118 2.605260 3.460238 2.503071 1.412500 7 H 1.079432 2.169140 3.433247 4.327106 3.244850 8 H 2.136635 1.076939 2.136635 2.787684 1.962516 9 H 2.787684 1.962516 2.787684 2.136635 1.076939 10 H 2.940528 3.307666 3.884239 2.757964 2.158656 11 H 2.846373 3.244850 4.327106 3.433247 2.169140 12 H 1.079702 2.158656 2.757964 3.884239 3.307666 13 H 3.433247 2.169140 1.079432 2.846373 3.244850 14 H 2.757964 2.158656 1.079702 2.940528 3.307666 15 H 3.884239 3.307666 2.940528 1.079702 2.158656 16 H 4.327106 3.244850 2.846373 1.079432 2.169140 6 7 8 9 10 6 C 0.000000 7 H 2.846373 0.000000 8 H 2.787684 2.499650 0.000000 9 H 2.136635 3.185027 1.341907 0.000000 10 H 1.079702 3.515003 3.708690 3.090716 0.000000 11 H 1.079432 2.903443 3.185027 2.499650 1.806602 12 H 2.940528 1.806602 3.090716 3.708690 3.131260 13 H 4.327106 4.243592 2.499650 3.185027 4.824351 14 H 3.884239 3.766023 3.090716 3.708690 4.052845 15 H 2.757964 4.824351 3.708690 3.090716 2.573083 16 H 3.433247 5.141795 3.185027 2.499650 3.766023 11 12 13 14 15 11 H 0.000000 12 H 3.515003 0.000000 13 H 5.141795 3.766023 0.000000 14 H 4.824351 2.573083 1.806602 0.000000 15 H 3.766023 4.052845 3.515003 3.131260 0.000000 16 H 4.243592 4.824351 2.903443 3.515003 1.806602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251535 -1.194559 -0.197832 2 6 0 0.000000 -1.002928 0.428342 3 6 0 -1.251535 -1.194559 -0.197832 4 6 0 -1.251535 1.194559 -0.197832 5 6 0 0.000000 1.002928 0.428342 6 6 0 1.251535 1.194559 -0.197832 7 1 0 2.121796 -1.451721 0.386708 8 1 0 0.000000 -0.670953 1.452837 9 1 0 0.000000 0.670953 1.452837 10 1 0 1.286542 1.565630 -1.211162 11 1 0 2.121796 1.451721 0.386708 12 1 0 1.286542 -1.565630 -1.211162 13 1 0 -2.121796 -1.451721 0.386708 14 1 0 -1.286542 -1.565630 -1.211162 15 1 0 -1.286542 1.565630 -1.211162 16 1 0 -2.121796 1.451721 0.386708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173744 3.9185382 2.3846944 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5831874292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.443014154 A.U. after 11 cycles Convg = 0.3716D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17337 -11.17231 -11.17149 -11.17107 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10977 -1.01757 -0.92858 -0.87977 Alpha occ. eigenvalues -- -0.81912 -0.71518 -0.66626 -0.61346 -0.60486 Alpha occ. eigenvalues -- -0.56936 -0.53889 -0.53810 -0.51156 -0.49310 Alpha occ. eigenvalues -- -0.45423 -0.27066 -0.24891 Alpha virt. eigenvalues -- 0.10733 0.11354 0.24324 0.29529 0.31165 Alpha virt. eigenvalues -- 0.31968 0.34947 0.35066 0.36366 0.36569 Alpha virt. eigenvalues -- 0.37149 0.39877 0.48487 0.50252 0.54407 Alpha virt. eigenvalues -- 0.57971 0.62467 0.82476 0.85913 0.95260 Alpha virt. eigenvalues -- 0.96752 0.98259 1.02406 1.02923 1.03734 Alpha virt. eigenvalues -- 1.04908 1.07007 1.10986 1.16319 1.23474 Alpha virt. eigenvalues -- 1.25116 1.25126 1.26118 1.31593 1.32221 Alpha virt. eigenvalues -- 1.36003 1.36209 1.36924 1.37627 1.38156 Alpha virt. eigenvalues -- 1.45311 1.45417 1.60293 1.62378 1.77650 Alpha virt. eigenvalues -- 1.78667 1.79181 2.06657 2.13644 2.38540 Alpha virt. eigenvalues -- 3.02284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268690 0.469800 -0.075139 -0.004841 -0.061400 0.032071 2 C 0.469800 5.846101 0.469800 -0.061400 -0.501517 -0.061400 3 C -0.075139 0.469800 5.268690 0.032071 -0.061400 -0.004841 4 C -0.004841 -0.061400 0.032071 5.268690 0.469800 -0.075139 5 C -0.061400 -0.501517 -0.061400 0.469800 5.846101 0.469800 6 C 0.032071 -0.061400 -0.004841 -0.075139 0.469800 5.268690 7 H 0.391527 -0.048766 0.002049 -0.000019 0.000563 -0.001854 8 H -0.044253 0.419893 -0.044253 0.001590 -0.038556 0.001590 9 H 0.001590 -0.038556 0.001590 -0.044253 0.419893 -0.044253 10 H -0.001028 0.001204 0.000146 0.000209 -0.052633 0.395350 11 H -0.001854 0.000563 -0.000019 0.002049 -0.048766 0.391527 12 H 0.395350 -0.052633 0.000209 0.000146 0.001204 -0.001028 13 H 0.002049 -0.048766 0.391527 -0.001854 0.000563 -0.000019 14 H 0.000209 -0.052633 0.395350 -0.001028 0.001204 0.000146 15 H 0.000146 0.001204 -0.001028 0.395350 -0.052633 0.000209 16 H -0.000019 0.000563 -0.001854 0.391527 -0.048766 0.002049 7 8 9 10 11 12 1 C 0.391527 -0.044253 0.001590 -0.001028 -0.001854 0.395350 2 C -0.048766 0.419893 -0.038556 0.001204 0.000563 -0.052633 3 C 0.002049 -0.044253 0.001590 0.000146 -0.000019 0.000209 4 C -0.000019 0.001590 -0.044253 0.000209 0.002049 0.000146 5 C 0.000563 -0.038556 0.419893 -0.052633 -0.048766 0.001204 6 C -0.001854 0.001590 -0.044253 0.395350 0.391527 -0.001028 7 H 0.468091 -0.001323 0.000112 0.000005 -0.000129 -0.025685 8 H -0.001323 0.481944 -0.020220 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020220 0.481944 0.002058 -0.001323 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470222 -0.025685 -0.000146 11 H -0.000129 0.000112 -0.001323 -0.025685 0.468091 0.000005 12 H -0.025685 0.002058 -0.000068 -0.000146 0.000005 0.470222 13 H -0.000051 -0.001323 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001323 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002049 0.000209 0.000146 -0.000019 2 C -0.048766 -0.052633 0.001204 0.000563 3 C 0.391527 0.395350 -0.001028 -0.001854 4 C -0.001854 -0.001028 0.395350 0.391527 5 C 0.000563 0.001204 -0.052633 -0.048766 6 C -0.000019 0.000146 0.000209 0.002049 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001323 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001323 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468091 -0.025685 0.000005 -0.000129 14 H -0.025685 0.470222 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470222 -0.025685 16 H -0.000129 0.000005 -0.025685 0.468091 Mulliken atomic charges: 1 1 C -0.372898 2 C -0.343456 3 C -0.372898 4 C -0.372898 5 C -0.343456 6 C -0.372898 7 H 0.215470 8 H 0.240708 9 H 0.240708 10 H 0.208802 11 H 0.215470 12 H 0.208802 13 H 0.215470 14 H 0.208802 15 H 0.208802 16 H 0.215470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051374 2 C -0.102748 3 C 0.051374 4 C 0.051374 5 C -0.102748 6 C 0.051374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3219 Tot= 0.3219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8519 YY= -43.1646 ZZ= -36.6151 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0253 YY= -4.2874 ZZ= 2.2621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1945 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9527 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6319 YYYY= -413.1737 ZZZZ= -91.1071 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5222 XXZZ= -71.5601 YYZZ= -74.7455 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285831874292D+02 E-N=-9.951209405396D+02 KE= 2.310855093553D+02 Symmetry A1 KE= 7.417108812920D+01 Symmetry A2 KE= 3.956709004992D+01 Symmetry B1 KE= 4.085591350891D+01 Symmetry B2 KE= 7.649141766728D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020337608 -0.040070732 0.003516829 2 6 -0.093168249 0.038225990 0.131265504 3 6 -0.012835176 0.040643596 -0.014663093 4 6 -0.001779783 0.037199896 -0.025389959 5 6 0.134884304 -0.032811249 -0.090010154 6 6 -0.009282215 -0.043514432 -0.007210037 7 1 0.009804369 -0.005669138 -0.011391800 8 1 -0.031639257 0.012307087 0.041583617 9 1 0.042750264 -0.010864879 -0.030595317 10 1 -0.006446001 -0.001672100 0.004626462 11 1 -0.012392131 0.001244961 0.010145100 12 1 0.003771546 -0.004854815 -0.005287457 13 1 0.010189018 -0.001530925 -0.012323882 14 1 0.004352974 0.001400425 -0.006696374 15 1 -0.005864574 0.004583140 0.003217545 16 1 -0.012007482 0.005383174 0.009213018 ------------------------------------------------------------------- Cartesian Forces: Max 0.134884304 RMS 0.038168903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092705723 RMS 0.031485684 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01924 0.01924 0.03319 Eigenvalues --- 0.03365 0.03887 0.04298 0.05204 0.05209 Eigenvalues --- 0.05218 0.05346 0.05611 0.06105 0.07398 Eigenvalues --- 0.07699 0.07753 0.08066 0.08207 0.08694 Eigenvalues --- 0.08727 0.10221 0.10329 0.12360 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.38858 0.41381 Eigenvalues --- 0.42743 0.436101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D36 D19 1 0.22598 0.22598 0.22152 0.22152 0.22152 D40 D16 D37 D17 D38 1 0.22152 0.21706 0.21706 0.19907 0.19907 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06613 0.06613 0.00000 0.05611 2 R2 0.00415 0.00415 0.00000 0.01824 3 R3 0.00345 0.00345 -0.02503 0.01924 4 R4 -0.06613 -0.06613 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57359 0.57359 -0.06440 0.03365 7 R7 -0.00415 -0.00415 0.00000 0.03887 8 R8 -0.00345 -0.00345 0.06555 0.04298 9 R9 -0.06613 -0.06613 0.00000 0.05204 10 R10 -0.00345 -0.00345 0.01080 0.05209 11 R11 -0.00415 -0.00415 0.00000 0.05218 12 R12 0.06613 0.06613 0.00000 0.05346 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00415 0.00415 0.00000 0.07398 16 R16 -0.57359 -0.57359 -0.00279 0.07699 17 A1 -0.02831 -0.02831 0.00000 0.07753 18 A2 -0.02761 -0.02761 0.00000 0.08066 19 A3 -0.02607 -0.02607 -0.00545 0.08207 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01312 -0.01312 0.00000 0.08727 22 A6 0.01312 0.01312 0.00000 0.10221 23 A7 -0.11184 -0.11184 -0.07537 0.10329 24 A8 0.02831 0.02831 0.00000 0.12360 25 A9 0.02761 0.02761 0.00000 0.15989 26 A10 -0.04189 -0.04189 0.00000 0.15997 27 A11 -0.00828 -0.00828 0.00000 0.17491 28 A12 0.02607 0.02607 0.04927 0.21968 29 A13 -0.11184 -0.11184 0.00000 0.36029 30 A14 -0.00828 -0.00828 -0.00141 0.36030 31 A15 -0.04189 -0.04189 -0.00330 0.36030 32 A16 0.02761 0.02761 -0.00176 0.36030 33 A17 0.02831 0.02831 0.00000 0.36061 34 A18 0.02607 0.02607 -0.00060 0.36063 35 A19 0.00000 0.00000 -0.00365 0.36063 36 A20 0.01312 0.01312 -0.00281 0.36063 37 A21 -0.01312 -0.01312 -0.00520 0.36367 38 A22 -0.02761 -0.02761 -0.01603 0.36367 39 A23 -0.02831 -0.02831 0.00000 0.38858 40 A24 -0.02607 -0.02607 0.00000 0.41381 41 A25 0.11184 0.11184 0.00000 0.42743 42 A26 0.04189 0.04189 -0.06446 0.43610 43 A27 0.00828 0.00828 0.000001000.00000 44 A28 0.11184 0.11184 0.000001000.00000 45 A29 0.00828 0.00828 0.000001000.00000 46 A30 0.04189 0.04189 0.000001000.00000 47 D1 0.16961 0.16961 0.000001000.00000 48 D2 0.16948 0.16948 0.000001000.00000 49 D3 -0.01319 -0.01319 0.000001000.00000 50 D4 -0.01331 -0.01331 0.000001000.00000 51 D5 0.05648 0.05648 0.000001000.00000 52 D6 0.16961 0.16961 0.000001000.00000 53 D7 -0.01319 -0.01319 0.000001000.00000 54 D8 0.05635 0.05635 0.000001000.00000 55 D9 0.16948 0.16948 0.000001000.00000 56 D10 -0.01331 -0.01331 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00920 -0.00920 0.000001000.00000 59 D13 -0.00707 -0.00707 0.000001000.00000 60 D14 0.00707 0.00707 0.000001000.00000 61 D15 -0.00213 -0.00213 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00920 0.00920 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00213 0.00213 0.000001000.00000 66 D20 -0.05648 -0.05648 0.000001000.00000 67 D21 -0.05635 -0.05635 0.000001000.00000 68 D22 0.01319 0.01319 0.000001000.00000 69 D23 0.01331 0.01331 0.000001000.00000 70 D24 -0.16961 -0.16961 0.000001000.00000 71 D25 -0.16948 -0.16948 0.000001000.00000 72 D26 0.01319 0.01319 0.000001000.00000 73 D27 -0.16961 -0.16961 0.000001000.00000 74 D28 0.01331 0.01331 0.000001000.00000 75 D29 -0.16948 -0.16948 0.000001000.00000 76 D30 0.05648 0.05648 0.000001000.00000 77 D31 0.05635 0.05635 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00920 -0.00920 0.000001000.00000 80 D34 -0.00707 -0.00707 0.000001000.00000 81 D35 0.00707 0.00707 0.000001000.00000 82 D36 -0.00213 -0.00213 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00920 0.00920 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00213 0.00213 0.000001000.00000 87 D41 -0.05648 -0.05648 0.000001000.00000 88 D42 -0.05635 -0.05635 0.000001000.00000 RFO step: Lambda0=5.611314341D-02 Lambda=-1.06883312D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07297314 RMS(Int)= 0.00222098 Iteration 2 RMS(Cart)= 0.00297712 RMS(Int)= 0.00046977 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00046973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046973 ClnCor: largest displacement from symmetrization is 4.80D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66924 -0.06446 0.00000 -0.03245 -0.03201 2.63723 R2 2.03983 -0.00465 0.00000 -0.00271 -0.00271 2.03712 R3 2.04034 -0.00400 0.00000 -0.00233 -0.00233 2.03801 R4 2.66924 -0.06446 0.00000 -0.03135 -0.03201 2.63723 R5 2.03512 -0.02383 0.00000 -0.01361 -0.01361 2.02151 R6 4.51478 0.09271 0.00000 0.16149 0.17097 4.68575 R7 2.03983 -0.00465 0.00000 -0.00264 -0.00271 2.03712 R8 2.04034 -0.00400 0.00000 -0.00227 -0.00233 2.03801 R9 2.66924 -0.06446 0.00000 -0.03135 -0.03201 2.63723 R10 2.04034 -0.00400 0.00000 -0.00227 -0.00233 2.03801 R11 2.03983 -0.00465 0.00000 -0.00264 -0.00271 2.03712 R12 2.66924 -0.06446 0.00000 -0.03245 -0.03201 2.63723 R13 2.03512 -0.02383 0.00000 -0.01361 -0.01361 2.02151 R14 2.04034 -0.00400 0.00000 -0.00233 -0.00233 2.03801 R15 2.03983 -0.00465 0.00000 -0.00271 -0.00271 2.03712 R16 4.51478 0.09271 0.00000 0.17096 0.17097 4.68575 A1 2.10204 -0.00501 0.00000 -0.00529 -0.00589 2.09614 A2 2.08451 -0.00778 0.00000 -0.00865 -0.00763 2.07687 A3 1.98255 0.01069 0.00000 0.00909 0.00878 1.99133 A4 2.17748 0.04534 0.00000 0.03044 0.03017 2.20765 A5 2.05278 -0.02287 0.00000 -0.01544 -0.01574 2.03704 A6 2.05278 -0.02287 0.00000 -0.01566 -0.01574 2.03704 A7 1.43471 0.03920 0.00000 0.05617 0.05349 1.48820 A8 2.10204 -0.00501 0.00000 -0.00576 -0.00589 2.09614 A9 2.08451 -0.00778 0.00000 -0.00911 -0.00763 2.07687 A10 1.81135 0.01083 0.00000 0.01169 0.01142 1.82277 A11 1.92163 -0.04774 0.00000 -0.05699 -0.05703 1.86460 A12 1.98255 0.01069 0.00000 0.00866 0.00878 1.99133 A13 1.43471 0.03920 0.00000 0.05617 0.05349 1.48820 A14 1.92163 -0.04774 0.00000 -0.05699 -0.05703 1.86460 A15 1.81135 0.01083 0.00000 0.01169 0.01142 1.82277 A16 2.08451 -0.00778 0.00000 -0.00911 -0.00763 2.07687 A17 2.10204 -0.00501 0.00000 -0.00576 -0.00589 2.09614 A18 1.98255 0.01069 0.00000 0.00866 0.00878 1.99133 A19 2.17748 0.04534 0.00000 0.03044 0.03017 2.20765 A20 2.05278 -0.02287 0.00000 -0.01566 -0.01574 2.03704 A21 2.05278 -0.02287 0.00000 -0.01544 -0.01574 2.03704 A22 2.08451 -0.00778 0.00000 -0.00865 -0.00763 2.07687 A23 2.10204 -0.00501 0.00000 -0.00529 -0.00589 2.09614 A24 1.98255 0.01069 0.00000 0.00909 0.00878 1.99133 A25 1.43471 0.03920 0.00000 0.05432 0.05349 1.48820 A26 1.81135 0.01083 0.00000 0.01100 0.01142 1.82277 A27 1.92163 -0.04774 0.00000 -0.05713 -0.05703 1.86460 A28 1.43471 0.03920 0.00000 0.05432 0.05349 1.48820 A29 1.92163 -0.04774 0.00000 -0.05713 -0.05703 1.86460 A30 1.81135 0.01083 0.00000 0.01100 0.01142 1.82277 D1 -2.67703 -0.02905 0.00000 -0.05794 -0.05604 -2.73307 D2 0.48304 -0.00236 0.00000 -0.01426 -0.01438 0.46866 D3 -0.06203 -0.03044 0.00000 -0.06565 -0.06344 -0.12547 D4 3.09805 -0.00375 0.00000 -0.02197 -0.02179 3.07626 D5 -1.83559 0.06412 0.00000 0.10093 0.09984 -1.73575 D6 2.67703 0.02905 0.00000 0.05514 0.05604 2.73307 D7 0.06203 0.03044 0.00000 0.06587 0.06344 0.12547 D8 1.28752 0.03744 0.00000 0.05725 0.05819 1.34571 D9 -0.48304 0.00236 0.00000 0.01146 0.01438 -0.46866 D10 -3.09805 0.00375 0.00000 0.02219 0.02179 -3.07626 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06924 0.00306 0.00000 0.00704 0.00580 2.07503 D13 -2.08622 -0.00265 0.00000 -0.00533 -0.00625 -2.09246 D14 2.08622 0.00265 0.00000 0.00533 0.00625 2.09246 D15 -2.12773 0.00571 0.00000 0.01238 0.01204 -2.11569 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06924 -0.00306 0.00000 -0.00704 -0.00580 -2.07503 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12773 -0.00571 0.00000 -0.01238 -0.01204 2.11569 D20 1.83559 -0.06412 0.00000 -0.10093 -0.09984 1.73575 D21 -1.28752 -0.03744 0.00000 -0.05725 -0.05819 -1.34571 D22 -0.06203 -0.03044 0.00000 -0.06587 -0.06344 -0.12547 D23 3.09805 -0.00375 0.00000 -0.02219 -0.02179 3.07626 D24 -2.67703 -0.02905 0.00000 -0.05514 -0.05604 -2.73307 D25 0.48304 -0.00236 0.00000 -0.01146 -0.01438 0.46866 D26 0.06203 0.03044 0.00000 0.06565 0.06344 0.12547 D27 2.67703 0.02905 0.00000 0.05794 0.05604 2.73307 D28 -3.09805 0.00375 0.00000 0.02197 0.02179 -3.07626 D29 -0.48304 0.00236 0.00000 0.01426 0.01438 -0.46866 D30 1.83559 -0.06412 0.00000 -0.10186 -0.09984 1.73575 D31 -1.28752 -0.03744 0.00000 -0.05818 -0.05819 -1.34571 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06924 -0.00306 0.00000 -0.00689 -0.00580 -2.07503 D34 2.08622 0.00265 0.00000 0.00545 0.00625 2.09246 D35 -2.08622 -0.00265 0.00000 -0.00545 -0.00625 -2.09246 D36 2.12773 -0.00571 0.00000 -0.01234 -0.01204 2.11569 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06924 0.00306 0.00000 0.00689 0.00580 2.07503 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12773 0.00571 0.00000 0.01234 0.01204 -2.11569 D41 -1.83559 0.06412 0.00000 0.10186 0.09984 -1.73575 D42 1.28752 0.03744 0.00000 0.05818 0.05819 1.34571 Item Value Threshold Converged? Maximum Force 0.092706 0.000450 NO RMS Force 0.031486 0.000300 NO Maximum Displacement 0.283420 0.001800 NO RMS Displacement 0.073787 0.001200 NO Predicted change in Energy=-1.088855D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550540 3.620911 0.020867 2 6 0 -1.019718 2.328309 -0.217131 3 6 0 -0.775615 1.199464 0.566268 4 6 0 0.961095 0.658487 -1.118833 5 6 0 0.555709 1.837571 -1.745741 6 6 0 1.186170 3.079935 -1.664235 7 1 0 -1.070992 4.469629 -0.392522 8 1 0 -1.579098 2.177745 -1.116441 9 1 0 -0.356979 1.797061 -2.302243 10 1 0 2.139171 3.150777 -1.164366 11 1 0 1.042194 3.811383 -2.442912 12 1 0 -0.035041 3.828033 0.945236 13 1 0 -1.452851 0.361423 0.532801 14 1 0 -0.268334 1.318166 1.510553 15 1 0 1.905878 0.640910 -0.599049 16 1 0 0.660334 -0.296824 -1.517588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.492294 1.395561 0.000000 4 C 3.515667 2.743172 2.479594 0.000000 5 C 2.743172 2.249320 2.743172 1.395561 0.000000 6 C 2.479594 2.743172 3.515667 2.492294 1.395561 7 H 1.077999 2.149103 3.420601 4.379693 3.377142 8 H 2.105737 1.069736 2.105737 2.959854 2.251475 9 H 2.959854 2.251475 2.959854 2.105737 1.069736 10 H 2.976634 3.398865 3.911354 2.757071 2.137722 11 H 2.939946 3.377142 4.379693 3.420601 2.149103 12 H 1.078470 2.137722 2.757071 3.911354 3.398865 13 H 3.420601 2.149103 1.077999 2.939946 3.377142 14 H 2.757071 2.137722 1.078470 2.976634 3.398865 15 H 3.911354 3.398865 2.976634 1.078470 2.137722 16 H 4.379693 3.377142 2.939946 1.077999 2.149103 6 7 8 9 10 6 C 0.000000 7 H 2.939946 0.000000 8 H 2.959854 2.456617 0.000000 9 H 2.105737 3.361468 1.744884 0.000000 10 H 1.078470 3.555314 3.843776 3.059097 0.000000 11 H 1.077999 3.017108 3.361468 2.456617 1.809541 12 H 2.976634 1.809541 3.059097 3.843776 3.104238 13 H 4.379693 4.228404 2.456617 3.361468 4.854225 14 H 3.911354 3.767980 3.059097 3.843776 4.038531 15 H 2.757071 4.854225 3.843776 3.059097 2.583300 16 H 3.420601 5.194453 3.361468 2.456617 3.767980 11 12 13 14 15 11 H 0.000000 12 H 3.555314 0.000000 13 H 5.194453 3.767980 0.000000 14 H 4.854225 2.583300 1.809541 0.000000 15 H 3.767980 4.038531 3.555314 3.104238 0.000000 16 H 4.228404 4.854225 3.017108 3.555314 1.809541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246147 1.239797 0.193925 2 6 0 0.000000 1.124660 -0.423693 3 6 0 -1.246147 1.239797 0.193925 4 6 0 -1.246147 -1.239797 0.193925 5 6 0 0.000000 -1.124660 -0.423693 6 6 0 1.246147 -1.239797 0.193925 7 1 0 2.114202 1.508554 -0.386016 8 1 0 0.000000 0.872442 -1.463270 9 1 0 0.000000 -0.872442 -1.463270 10 1 0 1.291650 -1.552119 1.225178 11 1 0 2.114202 -1.508554 -0.386016 12 1 0 1.291650 1.552119 1.225178 13 1 0 -2.114202 1.508554 -0.386016 14 1 0 -1.291650 1.552119 1.225178 15 1 0 -1.291650 -1.552119 1.225178 16 1 0 -2.114202 -1.508554 -0.386016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431479 3.5681434 2.2577621 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9957470411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.519950755 A.U. after 12 cycles Convg = 0.2979D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007991291 -0.029355556 0.002323580 2 6 -0.044657242 0.020049901 0.070587560 3 6 -0.002617728 0.028455509 -0.010697660 4 6 -0.001536811 0.028118809 -0.011746456 5 6 0.072481676 -0.016438291 -0.043070414 6 6 -0.006910375 -0.029692256 0.001274784 7 1 0.009288087 -0.004372318 -0.010594925 8 1 -0.013620214 0.003517860 0.009997676 9 1 0.010335476 -0.003944219 -0.013246138 10 1 -0.005088493 0.000498467 0.004091605 11 1 -0.011246949 0.002024244 0.009329884 12 1 0.003951363 -0.002317403 -0.004679619 13 1 0.009485085 -0.002252933 -0.011072290 14 1 0.004108611 -0.000625656 -0.005060665 15 1 -0.004931244 0.002190215 0.003710559 16 1 -0.011049951 0.004143628 0.008852519 ------------------------------------------------------------------- Cartesian Forces: Max 0.072481676 RMS 0.020473325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036307035 RMS 0.013928687 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00688 0.01832 0.01929 0.02058 0.03276 Eigenvalues --- 0.03629 0.04308 0.05496 0.05513 0.05565 Eigenvalues --- 0.05625 0.05629 0.06141 0.07282 0.07303 Eigenvalues --- 0.07859 0.07927 0.07933 0.08276 0.08399 Eigenvalues --- 0.08449 0.10225 0.12231 0.15966 0.15972 Eigenvalues --- 0.17340 0.17724 0.33567 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36061 0.36062 0.36063 Eigenvalues --- 0.36063 0.36367 0.39217 0.40081 0.41544 Eigenvalues --- 0.42854 0.526931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D40 1 0.22511 0.22511 0.22101 0.22101 0.22101 D15 D16 D37 D17 D33 1 0.22101 0.21692 0.21692 0.20385 0.20385 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06614 0.06614 0.00000 0.05629 2 R2 0.00415 0.00415 0.00000 0.01832 3 R3 0.00345 0.00345 0.00000 0.01929 4 R4 -0.06614 -0.06614 0.00173 0.02058 5 R5 0.00000 0.00000 0.00000 0.03276 6 R6 0.57484 0.57484 -0.01348 0.03629 7 R7 -0.00415 -0.00415 0.00000 0.04308 8 R8 -0.00345 -0.00345 0.01411 0.05496 9 R9 -0.06614 -0.06614 0.00000 0.05513 10 R10 -0.00345 -0.00345 0.00000 0.05565 11 R11 -0.00415 -0.00415 0.00000 0.05625 12 R12 0.06614 0.06614 0.00000 0.00688 13 R13 0.00000 0.00000 0.00000 0.06141 14 R14 0.00345 0.00345 0.00306 0.07282 15 R15 0.00415 0.00415 0.00000 0.07303 16 R16 -0.57484 -0.57484 0.00000 0.07859 17 A1 -0.03256 -0.03256 0.00000 0.07927 18 A2 -0.02598 -0.02598 -0.00670 0.07933 19 A3 -0.02566 -0.02566 0.00000 0.08276 20 A4 0.00000 0.00000 -0.00726 0.08399 21 A5 -0.01295 -0.01295 0.00000 0.08449 22 A6 0.01295 0.01295 0.00000 0.10225 23 A7 -0.11144 -0.11144 0.00000 0.12231 24 A8 0.03256 0.03256 0.00000 0.15966 25 A9 0.02598 0.02598 0.00000 0.15972 26 A10 -0.04409 -0.04409 -0.02285 0.17340 27 A11 -0.00795 -0.00795 0.00000 0.17724 28 A12 0.02566 0.02566 0.01308 0.33567 29 A13 -0.11144 -0.11144 0.00000 0.36029 30 A14 -0.00795 -0.00795 0.00000 0.36030 31 A15 -0.04409 -0.04409 0.00000 0.36030 32 A16 0.02598 0.02598 -0.00263 0.36031 33 A17 0.03256 0.03256 0.00000 0.36061 34 A18 0.02566 0.02566 -0.00375 0.36062 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01295 0.01295 0.00000 0.36063 37 A21 -0.01295 -0.01295 0.00000 0.36367 38 A22 -0.02598 -0.02598 0.00000 0.39217 39 A23 -0.03256 -0.03256 0.00681 0.40081 40 A24 -0.02566 -0.02566 0.00000 0.41544 41 A25 0.11144 0.11144 0.00000 0.42854 42 A26 0.04409 0.04409 -0.05493 0.52693 43 A27 0.00795 0.00795 0.000001000.00000 44 A28 0.11144 0.11144 0.000001000.00000 45 A29 0.00795 0.00795 0.000001000.00000 46 A30 0.04409 0.04409 0.000001000.00000 47 D1 0.16880 0.16880 0.000001000.00000 48 D2 0.16841 0.16841 0.000001000.00000 49 D3 -0.01334 -0.01334 0.000001000.00000 50 D4 -0.01373 -0.01373 0.000001000.00000 51 D5 0.05542 0.05542 0.000001000.00000 52 D6 0.16880 0.16880 0.000001000.00000 53 D7 -0.01334 -0.01334 0.000001000.00000 54 D8 0.05503 0.05503 0.000001000.00000 55 D9 0.16841 0.16841 0.000001000.00000 56 D10 -0.01373 -0.01373 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00679 -0.00679 0.000001000.00000 59 D13 -0.00356 -0.00356 0.000001000.00000 60 D14 0.00356 0.00356 0.000001000.00000 61 D15 -0.00322 -0.00322 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00679 0.00679 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00322 0.00322 0.000001000.00000 66 D20 -0.05542 -0.05542 0.000001000.00000 67 D21 -0.05503 -0.05503 0.000001000.00000 68 D22 0.01334 0.01334 0.000001000.00000 69 D23 0.01373 0.01373 0.000001000.00000 70 D24 -0.16880 -0.16880 0.000001000.00000 71 D25 -0.16841 -0.16841 0.000001000.00000 72 D26 0.01334 0.01334 0.000001000.00000 73 D27 -0.16880 -0.16880 0.000001000.00000 74 D28 0.01373 0.01373 0.000001000.00000 75 D29 -0.16841 -0.16841 0.000001000.00000 76 D30 0.05542 0.05542 0.000001000.00000 77 D31 0.05503 0.05503 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00679 -0.00679 0.000001000.00000 80 D34 -0.00356 -0.00356 0.000001000.00000 81 D35 0.00356 0.00356 0.000001000.00000 82 D36 -0.00322 -0.00322 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00679 0.00679 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00322 0.00322 0.000001000.00000 87 D41 -0.05542 -0.05542 0.000001000.00000 88 D42 -0.05503 -0.05503 0.000001000.00000 RFO step: Lambda0=5.629110123D-02 Lambda=-1.63785709D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04703458 RMS(Int)= 0.00193644 Iteration 2 RMS(Cart)= 0.00204640 RMS(Int)= 0.00081182 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00081181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081181 ClnCor: largest displacement from symmetrization is 3.09D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 -0.03631 0.00000 -0.03000 -0.03024 2.60699 R2 2.03712 -0.00386 0.00000 -0.00532 -0.00532 2.03180 R3 2.03801 -0.00257 0.00000 -0.00292 -0.00292 2.03509 R4 2.63723 -0.03631 0.00000 -0.03071 -0.03024 2.60699 R5 2.02151 -0.00178 0.00000 0.01219 0.01219 2.03369 R6 4.68575 0.03002 0.00000 -0.02826 -0.03439 4.65136 R7 2.03712 -0.00386 0.00000 -0.00537 -0.00532 2.03180 R8 2.03801 -0.00257 0.00000 -0.00296 -0.00292 2.03509 R9 2.63723 -0.03631 0.00000 -0.03071 -0.03024 2.60699 R10 2.03801 -0.00257 0.00000 -0.00296 -0.00292 2.03509 R11 2.03712 -0.00386 0.00000 -0.00537 -0.00532 2.03180 R12 2.63723 -0.03631 0.00000 -0.03000 -0.03024 2.60699 R13 2.02151 -0.00178 0.00000 0.01219 0.01219 2.03369 R14 2.03801 -0.00257 0.00000 -0.00292 -0.00292 2.03509 R15 2.03712 -0.00386 0.00000 -0.00532 -0.00532 2.03180 R16 4.68575 0.03002 0.00000 -0.03440 -0.03439 4.65136 A1 2.09614 -0.00189 0.00000 0.00465 0.00479 2.10093 A2 2.07687 -0.00173 0.00000 0.00613 0.00639 2.08326 A3 1.99133 0.00594 0.00000 0.01422 0.01246 2.00379 A4 2.20765 0.00657 0.00000 -0.03578 -0.03700 2.17065 A5 2.03704 -0.00366 0.00000 0.01566 0.01460 2.05164 A6 2.03704 -0.00366 0.00000 0.01580 0.01460 2.05164 A7 1.48820 0.01538 0.00000 0.03995 0.04310 1.53130 A8 2.09614 -0.00189 0.00000 0.00500 0.00479 2.10093 A9 2.07687 -0.00173 0.00000 0.00640 0.00639 2.08326 A10 1.82277 0.00113 0.00000 -0.04364 -0.04451 1.77825 A11 1.86460 -0.02184 0.00000 -0.04664 -0.04737 1.81723 A12 1.99133 0.00594 0.00000 0.01450 0.01246 2.00379 A13 1.48820 0.01538 0.00000 0.03995 0.04310 1.53130 A14 1.86460 -0.02184 0.00000 -0.04664 -0.04737 1.81723 A15 1.82277 0.00113 0.00000 -0.04364 -0.04451 1.77825 A16 2.07687 -0.00173 0.00000 0.00640 0.00639 2.08326 A17 2.09614 -0.00189 0.00000 0.00500 0.00479 2.10093 A18 1.99133 0.00594 0.00000 0.01450 0.01246 2.00379 A19 2.20765 0.00657 0.00000 -0.03578 -0.03700 2.17065 A20 2.03704 -0.00366 0.00000 0.01580 0.01460 2.05164 A21 2.03704 -0.00366 0.00000 0.01566 0.01460 2.05164 A22 2.07687 -0.00173 0.00000 0.00613 0.00639 2.08326 A23 2.09614 -0.00189 0.00000 0.00465 0.00479 2.10093 A24 1.99133 0.00594 0.00000 0.01422 0.01246 2.00379 A25 1.48820 0.01538 0.00000 0.04114 0.04310 1.53130 A26 1.82277 0.00113 0.00000 -0.04317 -0.04451 1.77825 A27 1.86460 -0.02184 0.00000 -0.04656 -0.04737 1.81723 A28 1.48820 0.01538 0.00000 0.04114 0.04310 1.53130 A29 1.86460 -0.02184 0.00000 -0.04656 -0.04737 1.81723 A30 1.82277 0.00113 0.00000 -0.04317 -0.04451 1.77825 D1 -2.73307 -0.01971 0.00000 -0.11516 -0.11607 -2.84914 D2 0.46866 -0.00403 0.00000 -0.02653 -0.02646 0.44220 D3 -0.12547 -0.01313 0.00000 -0.05910 -0.06040 -0.18587 D4 3.07626 0.00255 0.00000 0.02953 0.02921 3.10547 D5 -1.73575 0.02978 0.00000 0.08979 0.08998 -1.64577 D6 2.73307 0.01971 0.00000 0.11696 0.11607 2.84914 D7 0.12547 0.01313 0.00000 0.05896 0.06040 0.18587 D8 1.34571 0.01411 0.00000 0.00115 0.00037 1.34608 D9 -0.46866 0.00403 0.00000 0.02832 0.02646 -0.44220 D10 -3.07626 -0.00255 0.00000 -0.02968 -0.02921 -3.10547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07503 0.00122 0.00000 0.01531 0.01482 2.08985 D13 -2.09246 -0.00194 0.00000 -0.01284 -0.01214 -2.10460 D14 2.09246 0.00194 0.00000 0.01284 0.01214 2.10460 D15 -2.11569 0.00316 0.00000 0.02815 0.02696 -2.08873 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07503 -0.00122 0.00000 -0.01531 -0.01482 -2.08985 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11569 -0.00316 0.00000 -0.02815 -0.02696 2.08873 D20 1.73575 -0.02978 0.00000 -0.08979 -0.08998 1.64577 D21 -1.34571 -0.01411 0.00000 -0.00115 -0.00037 -1.34608 D22 -0.12547 -0.01313 0.00000 -0.05896 -0.06040 -0.18587 D23 3.07626 0.00255 0.00000 0.02968 0.02921 3.10547 D24 -2.73307 -0.01971 0.00000 -0.11696 -0.11607 -2.84914 D25 0.46866 -0.00403 0.00000 -0.02832 -0.02646 0.44220 D26 0.12547 0.01313 0.00000 0.05910 0.06040 0.18587 D27 2.73307 0.01971 0.00000 0.11516 0.11607 2.84914 D28 -3.07626 -0.00255 0.00000 -0.02953 -0.02921 -3.10547 D29 -0.46866 0.00403 0.00000 0.02653 0.02646 -0.44220 D30 1.73575 -0.02978 0.00000 -0.08919 -0.08998 1.64577 D31 -1.34571 -0.01411 0.00000 -0.00056 -0.00037 -1.34608 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07503 -0.00122 0.00000 -0.01538 -0.01482 -2.08985 D34 2.09246 0.00194 0.00000 0.01280 0.01214 2.10460 D35 -2.09246 -0.00194 0.00000 -0.01280 -0.01214 -2.10460 D36 2.11569 -0.00316 0.00000 -0.02818 -0.02696 2.08873 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07503 0.00122 0.00000 0.01538 0.01482 2.08985 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11569 0.00316 0.00000 0.02818 0.02696 -2.08873 D41 -1.73575 0.02978 0.00000 0.08919 0.08998 -1.64577 D42 1.34571 0.01411 0.00000 0.00056 0.00037 1.34608 Item Value Threshold Converged? Maximum Force 0.036307 0.000450 NO RMS Force 0.013929 0.000300 NO Maximum Displacement 0.145215 0.001800 NO RMS Displacement 0.048140 0.001200 NO Predicted change in Energy=-2.566704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548309 3.593441 0.018597 2 6 0 -1.074486 2.337138 -0.200534 3 6 0 -0.768689 1.222498 0.552623 4 6 0 0.955276 0.685492 -1.120112 5 6 0 0.573173 1.823900 -1.799231 6 6 0 1.175656 3.056434 -1.654138 7 1 0 -1.013828 4.460832 -0.413770 8 1 0 -1.655943 2.189926 -1.094072 9 1 0 -0.333413 1.777964 -2.377301 10 1 0 2.101954 3.130607 -1.109862 11 1 0 1.020357 3.827194 -2.387506 12 1 0 0.009978 3.782248 0.919948 13 1 0 -1.395916 0.350167 0.512107 14 1 0 -0.217015 1.340166 1.469997 15 1 0 1.874962 0.688526 -0.559813 16 1 0 0.638269 -0.283471 -1.461629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379557 0.000000 3 C 2.440311 1.379557 0.000000 4 C 3.466063 2.773714 2.461396 0.000000 5 C 2.773714 2.352451 2.773714 1.379557 0.000000 6 C 2.461396 2.773714 3.466063 2.440311 1.379557 7 H 1.075182 2.135235 3.388335 4.316188 3.375127 8 H 2.105882 1.076185 2.105882 3.013712 2.366470 9 H 3.013712 2.366470 3.013712 2.105882 1.076185 10 H 2.917453 3.397977 3.826922 2.700660 2.126002 11 H 2.881785 3.375127 4.316188 3.388335 2.135235 12 H 1.076925 2.126002 2.700660 3.826922 3.397977 13 H 3.388335 2.135235 1.075182 2.881785 3.375127 14 H 2.700660 2.126002 1.076925 2.917453 3.397977 15 H 3.826922 3.397977 2.917453 1.076925 2.126002 16 H 4.316188 3.375127 2.881785 1.075182 2.135235 6 7 8 9 10 6 C 0.000000 7 H 2.881785 0.000000 8 H 3.013712 2.456041 0.000000 9 H 2.105882 3.393553 1.888247 0.000000 10 H 1.076925 3.458633 3.873877 3.060565 0.000000 11 H 1.075182 2.904314 3.393553 2.456041 1.813135 12 H 2.917453 1.813135 3.060565 3.873877 2.986826 13 H 4.316188 4.230935 2.456041 3.393553 4.753602 14 H 3.826922 3.731226 3.060565 3.873877 3.903713 15 H 2.700660 4.753602 3.873877 3.060565 2.513531 16 H 3.388335 5.131846 3.393553 2.456041 3.731226 11 12 13 14 15 11 H 0.000000 12 H 3.458633 0.000000 13 H 5.131846 3.731226 0.000000 14 H 4.753602 2.513531 1.813135 0.000000 15 H 3.731226 3.903713 3.458633 2.986826 0.000000 16 H 4.230935 4.753602 2.904314 3.458633 1.813135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220156 1.230698 -0.198200 2 6 0 0.000000 1.176225 0.443229 3 6 0 1.220156 1.230698 -0.198200 4 6 0 1.220156 -1.230698 -0.198200 5 6 0 0.000000 -1.176225 0.443229 6 6 0 -1.220156 -1.230698 -0.198200 7 1 0 -2.115467 1.452157 0.354420 8 1 0 0.000000 0.944123 1.494086 9 1 0 0.000000 -0.944123 1.494086 10 1 0 -1.256766 -1.493413 -1.241947 11 1 0 -2.115467 -1.452157 0.354420 12 1 0 -1.256766 1.493413 -1.241947 13 1 0 2.115467 1.452157 0.354420 14 1 0 1.256766 1.493413 -1.241947 15 1 0 1.256766 -1.493413 -1.241947 16 1 0 2.115467 -1.452157 0.354420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452308 3.5337471 2.2861201 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8838522538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.548237153 A.U. after 12 cycles Convg = 0.2693D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002236722 -0.012609947 -0.003250751 2 6 -0.030628226 0.013214568 0.046029832 3 6 -0.000115904 0.010206704 -0.008389924 4 6 -0.004869805 0.011687520 -0.003777292 5 6 0.047279344 -0.011053254 -0.029562607 6 6 -0.006990623 -0.011129130 0.001361881 7 1 0.006870612 -0.002518784 -0.007939859 8 1 -0.009057658 0.003244370 0.010666312 9 1 0.010974539 -0.002995559 -0.008770601 10 1 -0.003779155 0.000449540 0.002889311 11 1 -0.008198576 0.002175193 0.006681529 12 1 0.002816580 -0.001604999 -0.003510423 13 1 0.006886722 -0.002345472 -0.007978895 14 1 0.002913537 -0.000561897 -0.003745369 15 1 -0.003682198 0.001492642 0.002654365 16 1 -0.008182467 0.002348506 0.006642492 ------------------------------------------------------------------- Cartesian Forces: Max 0.047279344 RMS 0.013015703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022388703 RMS 0.009057161 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00657 0.01167 0.01829 0.01962 0.02385 Eigenvalues --- 0.03418 0.04443 0.05380 0.05576 0.05696 Eigenvalues --- 0.05756 0.05831 0.06299 0.07387 0.07465 Eigenvalues --- 0.07768 0.07830 0.08058 0.08071 0.08276 Eigenvalues --- 0.08394 0.10038 0.12471 0.15813 0.15820 Eigenvalues --- 0.16584 0.17636 0.33202 0.36026 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39306 0.39984 0.41441 Eigenvalues --- 0.42912 0.518651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D19 1 0.22430 0.22430 0.22110 0.22110 0.22110 D36 D37 D16 D38 D12 1 0.22110 0.21790 0.21790 0.20603 0.20603 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06596 0.06596 0.00000 0.05576 2 R2 0.00415 0.00415 -0.01849 0.01167 3 R3 0.00345 0.00345 0.00000 0.01829 4 R4 -0.06596 -0.06596 0.00000 0.01962 5 R5 0.00000 0.00000 0.00742 0.02385 6 R6 0.57339 0.57339 0.00000 0.03418 7 R7 -0.00415 -0.00415 0.00000 0.04443 8 R8 -0.00345 -0.00345 0.00914 0.05380 9 R9 -0.06596 -0.06596 0.00000 0.00657 10 R10 -0.00345 -0.00345 0.00000 0.05696 11 R11 -0.00415 -0.00415 0.00000 0.05756 12 R12 0.06596 0.06596 0.00000 0.05831 13 R13 0.00000 0.00000 0.00000 0.06299 14 R14 0.00345 0.00345 0.00000 0.07387 15 R15 0.00415 0.00415 0.00189 0.07465 16 R16 -0.57339 -0.57339 0.00000 0.07768 17 A1 -0.03023 -0.03023 0.00510 0.07830 18 A2 -0.02305 -0.02305 0.00000 0.08058 19 A3 -0.02216 -0.02216 0.00000 0.08071 20 A4 0.00000 0.00000 0.00000 0.08276 21 A5 -0.01285 -0.01285 0.00005 0.08394 22 A6 0.01285 0.01285 0.00000 0.10038 23 A7 -0.11106 -0.11106 0.00000 0.12471 24 A8 0.03023 0.03023 0.00000 0.15813 25 A9 0.02305 0.02305 0.00000 0.15820 26 A10 -0.04219 -0.04219 -0.01494 0.16584 27 A11 -0.00918 -0.00918 0.00000 0.17636 28 A12 0.02216 0.02216 0.00979 0.33202 29 A13 -0.11106 -0.11106 -0.00160 0.36026 30 A14 -0.00918 -0.00918 0.00000 0.36029 31 A15 -0.04219 -0.04219 0.00000 0.36030 32 A16 0.02305 0.02305 0.00000 0.36030 33 A17 0.03023 0.03023 0.00000 0.36061 34 A18 0.02216 0.02216 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01285 0.01285 -0.00175 0.36067 37 A21 -0.01285 -0.01285 0.00000 0.36367 38 A22 -0.02305 -0.02305 0.00000 0.39306 39 A23 -0.03023 -0.03023 -0.00310 0.39984 40 A24 -0.02216 -0.02216 0.00000 0.41441 41 A25 0.11106 0.11106 0.00000 0.42912 42 A26 0.04219 0.04219 -0.03099 0.51865 43 A27 0.00918 0.00918 0.000001000.00000 44 A28 0.11106 0.11106 0.000001000.00000 45 A29 0.00918 0.00918 0.000001000.00000 46 A30 0.04219 0.04219 0.000001000.00000 47 D1 0.17048 0.17048 0.000001000.00000 48 D2 0.16947 0.16947 0.000001000.00000 49 D3 -0.01313 -0.01313 0.000001000.00000 50 D4 -0.01414 -0.01414 0.000001000.00000 51 D5 0.05843 0.05843 0.000001000.00000 52 D6 0.17048 0.17048 0.000001000.00000 53 D7 -0.01313 -0.01313 0.000001000.00000 54 D8 0.05742 0.05742 0.000001000.00000 55 D9 0.16947 0.16947 0.000001000.00000 56 D10 -0.01414 -0.01414 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00669 -0.00669 0.000001000.00000 59 D13 -0.00311 -0.00311 0.000001000.00000 60 D14 0.00311 0.00311 0.000001000.00000 61 D15 -0.00358 -0.00358 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00669 0.00669 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00358 0.00358 0.000001000.00000 66 D20 -0.05843 -0.05843 0.000001000.00000 67 D21 -0.05742 -0.05742 0.000001000.00000 68 D22 0.01313 0.01313 0.000001000.00000 69 D23 0.01414 0.01414 0.000001000.00000 70 D24 -0.17048 -0.17048 0.000001000.00000 71 D25 -0.16947 -0.16947 0.000001000.00000 72 D26 0.01313 0.01313 0.000001000.00000 73 D27 -0.17048 -0.17048 0.000001000.00000 74 D28 0.01414 0.01414 0.000001000.00000 75 D29 -0.16947 -0.16947 0.000001000.00000 76 D30 0.05843 0.05843 0.000001000.00000 77 D31 0.05742 0.05742 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00669 -0.00669 0.000001000.00000 80 D34 -0.00311 -0.00311 0.000001000.00000 81 D35 0.00311 0.00311 0.000001000.00000 82 D36 -0.00358 -0.00358 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00669 0.00669 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00358 0.00358 0.000001000.00000 87 D41 -0.05843 -0.05843 0.000001000.00000 88 D42 -0.05742 -0.05742 0.000001000.00000 RFO step: Lambda0=5.575546074D-02 Lambda=-1.77432246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.07268392 RMS(Int)= 0.00343481 Iteration 2 RMS(Cart)= 0.00416602 RMS(Int)= 0.00114927 Iteration 3 RMS(Cart)= 0.00002249 RMS(Int)= 0.00114914 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00114914 ClnCor: largest displacement from symmetrization is 2.35D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 -0.01537 0.00000 0.00565 0.00550 2.61249 R2 2.03180 -0.00181 0.00000 -0.00149 -0.00149 2.03031 R3 2.03509 -0.00176 0.00000 -0.00288 -0.00288 2.03222 R4 2.60699 -0.01537 0.00000 0.00511 0.00550 2.61249 R5 2.03369 -0.00441 0.00000 -0.00250 -0.00250 2.03119 R6 4.65136 0.01610 0.00000 -0.14305 -0.14773 4.50364 R7 2.03180 -0.00181 0.00000 -0.00152 -0.00149 2.03031 R8 2.03509 -0.00176 0.00000 -0.00291 -0.00288 2.03222 R9 2.60699 -0.01537 0.00000 0.00511 0.00550 2.61249 R10 2.03509 -0.00176 0.00000 -0.00291 -0.00288 2.03222 R11 2.03180 -0.00181 0.00000 -0.00152 -0.00149 2.03031 R12 2.60699 -0.01537 0.00000 0.00565 0.00550 2.61249 R13 2.03369 -0.00441 0.00000 -0.00250 -0.00250 2.03119 R14 2.03509 -0.00176 0.00000 -0.00288 -0.00288 2.03222 R15 2.03180 -0.00181 0.00000 -0.00149 -0.00149 2.03031 R16 4.65136 0.01610 0.00000 -0.14773 -0.14773 4.50364 A1 2.10093 -0.00083 0.00000 0.01172 0.01208 2.11301 A2 2.08326 -0.00114 0.00000 0.00059 0.00156 2.08482 A3 2.00379 0.00369 0.00000 0.00925 0.00656 2.01035 A4 2.17065 0.00514 0.00000 -0.03097 -0.03194 2.13871 A5 2.05164 -0.00326 0.00000 0.01017 0.00908 2.06072 A6 2.05164 -0.00326 0.00000 0.01028 0.00908 2.06072 A7 1.53130 0.01201 0.00000 0.06317 0.06638 1.59769 A8 2.10093 -0.00083 0.00000 0.01196 0.01208 2.11301 A9 2.08326 -0.00114 0.00000 0.00078 0.00156 2.08482 A10 1.77825 0.00056 0.00000 -0.04312 -0.04476 1.73350 A11 1.81723 -0.01688 0.00000 -0.06872 -0.06963 1.74760 A12 2.00379 0.00369 0.00000 0.00943 0.00656 2.01035 A13 1.53130 0.01201 0.00000 0.06317 0.06638 1.59769 A14 1.81723 -0.01688 0.00000 -0.06872 -0.06963 1.74760 A15 1.77825 0.00056 0.00000 -0.04312 -0.04476 1.73350 A16 2.08326 -0.00114 0.00000 0.00078 0.00156 2.08482 A17 2.10093 -0.00083 0.00000 0.01196 0.01208 2.11301 A18 2.00379 0.00369 0.00000 0.00943 0.00656 2.01035 A19 2.17065 0.00514 0.00000 -0.03097 -0.03194 2.13871 A20 2.05164 -0.00326 0.00000 0.01028 0.00908 2.06072 A21 2.05164 -0.00326 0.00000 0.01017 0.00908 2.06072 A22 2.08326 -0.00114 0.00000 0.00059 0.00156 2.08482 A23 2.10093 -0.00083 0.00000 0.01172 0.01208 2.11301 A24 2.00379 0.00369 0.00000 0.00925 0.00656 2.01035 A25 1.53130 0.01201 0.00000 0.06408 0.06638 1.59769 A26 1.77825 0.00056 0.00000 -0.04277 -0.04476 1.73350 A27 1.81723 -0.01688 0.00000 -0.06865 -0.06963 1.74760 A28 1.53130 0.01201 0.00000 0.06408 0.06638 1.59769 A29 1.81723 -0.01688 0.00000 -0.06865 -0.06963 1.74760 A30 1.77825 0.00056 0.00000 -0.04277 -0.04476 1.73350 D1 -2.84914 -0.01471 0.00000 -0.13448 -0.13468 -2.98382 D2 0.44220 -0.00330 0.00000 -0.05104 -0.05078 0.39142 D3 -0.18587 -0.00968 0.00000 -0.08128 -0.08221 -0.26808 D4 3.10547 0.00173 0.00000 0.00217 0.00169 3.10716 D5 -1.64577 0.02239 0.00000 0.12418 0.12405 -1.52171 D6 2.84914 0.01471 0.00000 0.13587 0.13468 2.98382 D7 0.18587 0.00968 0.00000 0.08117 0.08221 0.26808 D8 1.34608 0.01098 0.00000 0.04073 0.04015 1.38623 D9 -0.44220 0.00330 0.00000 0.05242 0.05078 -0.39142 D10 -3.10547 -0.00173 0.00000 -0.00228 -0.00169 -3.10716 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08985 0.00037 0.00000 0.01093 0.00970 2.09955 D13 -2.10460 -0.00185 0.00000 -0.02285 -0.02190 -2.12650 D14 2.10460 0.00185 0.00000 0.02285 0.02190 2.12650 D15 -2.08873 0.00222 0.00000 0.03378 0.03160 -2.05713 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08985 -0.00037 0.00000 -0.01093 -0.00970 -2.09955 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08873 -0.00222 0.00000 -0.03378 -0.03160 2.05713 D20 1.64577 -0.02239 0.00000 -0.12418 -0.12405 1.52171 D21 -1.34608 -0.01098 0.00000 -0.04073 -0.04015 -1.38623 D22 -0.18587 -0.00968 0.00000 -0.08117 -0.08221 -0.26808 D23 3.10547 0.00173 0.00000 0.00228 0.00169 3.10716 D24 -2.84914 -0.01471 0.00000 -0.13587 -0.13468 -2.98382 D25 0.44220 -0.00330 0.00000 -0.05242 -0.05078 0.39142 D26 0.18587 0.00968 0.00000 0.08128 0.08221 0.26808 D27 2.84914 0.01471 0.00000 0.13448 0.13468 2.98382 D28 -3.10547 -0.00173 0.00000 -0.00217 -0.00169 -3.10716 D29 -0.44220 0.00330 0.00000 0.05104 0.05078 -0.39142 D30 1.64577 -0.02239 0.00000 -0.12370 -0.12405 1.52171 D31 -1.34608 -0.01098 0.00000 -0.04026 -0.04015 -1.38623 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08985 -0.00037 0.00000 -0.01099 -0.00970 -2.09955 D34 2.10460 0.00185 0.00000 0.02282 0.02190 2.12650 D35 -2.10460 -0.00185 0.00000 -0.02282 -0.02190 -2.12650 D36 2.08873 -0.00222 0.00000 -0.03381 -0.03160 2.05713 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08985 0.00037 0.00000 0.01099 0.00970 2.09955 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08873 0.00222 0.00000 0.03381 0.03160 -2.05713 D41 -1.64577 0.02239 0.00000 0.12370 0.12405 -1.52171 D42 1.34608 0.01098 0.00000 0.04026 0.04015 1.38623 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.009057 0.000300 NO Maximum Displacement 0.215821 0.001800 NO RMS Displacement 0.073635 0.001200 NO Predicted change in Energy=-2.461675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524716 3.576856 -0.009279 2 6 0 -1.129995 2.346177 -0.183312 3 6 0 -0.743672 1.221231 0.521297 4 6 0 0.925539 0.701280 -1.098312 5 6 0 0.591282 1.810007 -1.853439 6 6 0 1.144496 3.056905 -1.628888 7 1 0 -0.932516 4.463705 -0.458190 8 1 0 -1.770151 2.213510 -1.036498 9 1 0 -0.273553 1.747327 -2.488623 10 1 0 2.028887 3.141656 -1.022951 11 1 0 0.980484 3.867815 -2.314342 12 1 0 0.094712 3.744142 0.853747 13 1 0 -1.318190 0.314459 0.476378 14 1 0 -0.129592 1.330981 1.397282 15 1 0 1.804582 0.728495 -0.479416 16 1 0 0.594810 -0.281431 -1.379774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382470 0.000000 3 C 2.424546 1.382470 0.000000 4 C 3.399731 2.787137 2.383222 0.000000 5 C 2.787137 2.457559 2.787137 1.382470 0.000000 6 C 2.383222 2.787137 3.399731 2.424546 1.382470 7 H 1.074394 2.144407 3.392447 4.244758 3.363152 8 H 2.113055 1.074861 2.113055 3.091505 2.531121 9 H 3.091505 2.531121 3.091505 2.113055 1.074861 10 H 2.781693 3.363973 3.709423 2.679271 2.128310 11 H 2.768320 3.363152 4.244758 3.392447 2.144407 12 H 1.075402 2.128310 2.679271 3.709423 3.363973 13 H 3.392447 2.144407 1.074394 2.768320 3.363152 14 H 2.679271 2.128310 1.075402 2.781693 3.363973 15 H 3.709423 3.363973 2.781693 1.075402 2.128310 16 H 4.244758 3.363152 2.768320 1.074394 2.144407 6 7 8 9 10 6 C 0.000000 7 H 2.768320 0.000000 8 H 3.091505 2.469707 0.000000 9 H 2.113055 3.454794 2.136773 0.000000 10 H 1.075402 3.291910 3.910796 3.064894 0.000000 11 H 1.074394 2.731291 3.454794 2.469707 1.814978 12 H 2.781693 1.814978 3.064894 3.910796 2.761524 13 H 4.244758 4.270644 2.469707 3.454794 4.630761 14 H 3.709423 3.728461 3.064894 3.910796 3.714176 15 H 2.679271 4.630761 3.910796 3.064894 2.483765 16 H 3.392447 5.069354 3.454794 2.469707 3.728461 11 12 13 14 15 11 H 0.000000 12 H 3.291910 0.000000 13 H 5.069354 3.728461 0.000000 14 H 4.630761 2.483765 1.814978 0.000000 15 H 3.728461 3.714176 3.291910 2.761524 0.000000 16 H 4.270644 4.630761 2.731291 3.291910 1.814978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212273 1.191611 -0.201478 2 6 0 0.000000 1.228780 0.462024 3 6 0 1.212273 1.191611 -0.201478 4 6 0 1.212273 -1.191611 -0.201478 5 6 0 0.000000 -1.228780 0.462024 6 6 0 -1.212273 -1.191611 -0.201478 7 1 0 -2.135322 1.365646 0.320073 8 1 0 0.000000 1.068386 1.524850 9 1 0 0.000000 -1.068386 1.524850 10 1 0 -1.241882 -1.380762 -1.259700 11 1 0 -2.135322 -1.365646 0.320073 12 1 0 -1.241882 1.380762 -1.259700 13 1 0 2.135322 1.365646 0.320073 14 1 0 1.241882 1.380762 -1.259700 15 1 0 1.241882 -1.380762 -1.259700 16 1 0 2.135322 -1.365646 0.320073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447693 3.5979831 2.3285182 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5027049700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.572002854 A.U. after 11 cycles Convg = 0.1499D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001478673 -0.011770304 -0.008566102 2 6 -0.012925208 0.010072045 0.039383438 3 6 0.000272347 0.007067909 -0.012809180 4 6 -0.010028729 0.010276644 -0.002814214 5 6 0.040325959 -0.006515430 -0.012285297 6 6 -0.011779749 -0.008561569 0.001428864 7 1 0.003078011 -0.002662975 -0.004611840 8 1 -0.006104013 0.001974411 0.006246910 9 1 0.006435045 -0.001931443 -0.005919533 10 1 -0.002269786 0.000035043 0.001760779 11 1 -0.005146068 -0.000101215 0.003367849 12 1 0.001644070 -0.001184104 -0.002036771 13 1 0.003312826 -0.000136739 -0.005180844 14 1 0.001744538 -0.000103220 -0.002280227 15 1 -0.002169318 0.001115926 0.001517324 16 1 -0.004911253 0.002425020 0.002798845 ------------------------------------------------------------------- Cartesian Forces: Max 0.040325959 RMS 0.010041848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016217634 RMS 0.006564995 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00640 0.01502 0.01771 0.02001 0.02333 Eigenvalues --- 0.03638 0.04657 0.05511 0.05673 0.05817 Eigenvalues --- 0.05920 0.06101 0.06658 0.07314 0.07562 Eigenvalues --- 0.07714 0.07733 0.07807 0.07905 0.08448 Eigenvalues --- 0.08867 0.09571 0.13145 0.15540 0.15556 Eigenvalues --- 0.16585 0.17822 0.33162 0.36028 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39281 0.40169 0.41343 Eigenvalues --- 0.42939 0.518901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D19 D36 1 0.22255 0.22255 0.22003 0.22003 0.22003 D15 D37 D16 D33 D17 1 0.22003 0.21750 0.21750 0.20729 0.20729 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06589 0.06589 0.00000 0.05511 2 R2 0.00415 0.00415 -0.01434 0.01502 3 R3 0.00345 0.00345 0.00000 0.01771 4 R4 -0.06589 -0.06589 0.00000 0.02001 5 R5 0.00000 0.00000 0.00380 0.02333 6 R6 0.57359 0.57359 0.00000 0.03638 7 R7 -0.00415 -0.00415 0.00000 0.04657 8 R8 -0.00345 -0.00345 0.00000 0.00640 9 R9 -0.06589 -0.06589 0.00000 0.05673 10 R10 -0.00345 -0.00345 0.00000 0.05817 11 R11 -0.00415 -0.00415 -0.00751 0.05920 12 R12 0.06589 0.06589 0.00000 0.06101 13 R13 0.00000 0.00000 0.00000 0.06658 14 R14 0.00345 0.00345 -0.00241 0.07314 15 R15 0.00415 0.00415 0.00000 0.07562 16 R16 -0.57359 -0.57359 0.00000 0.07714 17 A1 -0.02916 -0.02916 0.00000 0.07733 18 A2 -0.01935 -0.01935 -0.00158 0.07807 19 A3 -0.01825 -0.01825 0.00000 0.07905 20 A4 0.00000 0.00000 0.00000 0.08448 21 A5 -0.01275 -0.01275 0.00100 0.08867 22 A6 0.01275 0.01275 0.00000 0.09571 23 A7 -0.10914 -0.10914 0.00000 0.13145 24 A8 0.02916 0.02916 0.00000 0.15540 25 A9 0.01935 0.01935 0.00000 0.15556 26 A10 -0.04118 -0.04118 -0.01016 0.16585 27 A11 -0.01025 -0.01025 0.00000 0.17822 28 A12 0.01825 0.01825 0.00628 0.33162 29 A13 -0.10914 -0.10914 -0.00088 0.36028 30 A14 -0.01025 -0.01025 0.00000 0.36029 31 A15 -0.04118 -0.04118 0.00000 0.36030 32 A16 0.01935 0.01935 0.00000 0.36030 33 A17 0.02916 0.02916 0.00000 0.36061 34 A18 0.01825 0.01825 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01275 0.01275 -0.00126 0.36067 37 A21 -0.01275 -0.01275 0.00000 0.36367 38 A22 -0.01935 -0.01935 0.00000 0.39281 39 A23 -0.02916 -0.02916 0.00026 0.40169 40 A24 -0.01825 -0.01825 0.00000 0.41343 41 A25 0.10914 0.10914 0.00000 0.42939 42 A26 0.04118 0.04118 -0.02274 0.51890 43 A27 0.01025 0.01025 0.000001000.00000 44 A28 0.10914 0.10914 0.000001000.00000 45 A29 0.01025 0.01025 0.000001000.00000 46 A30 0.04118 0.04118 0.000001000.00000 47 D1 0.17156 0.17156 0.000001000.00000 48 D2 0.16994 0.16994 0.000001000.00000 49 D3 -0.01294 -0.01294 0.000001000.00000 50 D4 -0.01456 -0.01456 0.000001000.00000 51 D5 0.05976 0.05976 0.000001000.00000 52 D6 0.17156 0.17156 0.000001000.00000 53 D7 -0.01294 -0.01294 0.000001000.00000 54 D8 0.05814 0.05814 0.000001000.00000 55 D9 0.16994 0.16994 0.000001000.00000 56 D10 -0.01456 -0.01456 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00586 -0.00586 0.000001000.00000 59 D13 -0.00140 -0.00140 0.000001000.00000 60 D14 0.00140 0.00140 0.000001000.00000 61 D15 -0.00447 -0.00447 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00586 0.00586 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00447 0.00447 0.000001000.00000 66 D20 -0.05976 -0.05976 0.000001000.00000 67 D21 -0.05814 -0.05814 0.000001000.00000 68 D22 0.01294 0.01294 0.000001000.00000 69 D23 0.01456 0.01456 0.000001000.00000 70 D24 -0.17156 -0.17156 0.000001000.00000 71 D25 -0.16994 -0.16994 0.000001000.00000 72 D26 0.01294 0.01294 0.000001000.00000 73 D27 -0.17156 -0.17156 0.000001000.00000 74 D28 0.01456 0.01456 0.000001000.00000 75 D29 -0.16994 -0.16994 0.000001000.00000 76 D30 0.05976 0.05976 0.000001000.00000 77 D31 0.05814 0.05814 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00586 -0.00586 0.000001000.00000 80 D34 -0.00140 -0.00140 0.000001000.00000 81 D35 0.00140 0.00140 0.000001000.00000 82 D36 -0.00447 -0.00447 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00586 0.00586 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00447 0.00447 0.000001000.00000 87 D41 -0.05976 -0.05976 0.000001000.00000 88 D42 -0.05814 -0.05814 0.000001000.00000 RFO step: Lambda0=5.510972097D-02 Lambda=-1.09357987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.06380066 RMS(Int)= 0.00240976 Iteration 2 RMS(Cart)= 0.00330048 RMS(Int)= 0.00061271 Iteration 3 RMS(Cart)= 0.00001252 RMS(Int)= 0.00061264 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061264 ClnCor: largest displacement from symmetrization is 2.90D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.01420 0.00000 -0.00628 -0.00640 2.60609 R2 2.03031 -0.00144 0.00000 -0.00190 -0.00190 2.02842 R3 2.03222 -0.00087 0.00000 -0.00130 -0.00130 2.03091 R4 2.61249 -0.01420 0.00000 -0.00694 -0.00640 2.60609 R5 2.03119 -0.00157 0.00000 0.00183 0.00183 2.03303 R6 4.50364 0.00746 0.00000 -0.16446 -0.17024 4.33340 R7 2.03031 -0.00144 0.00000 -0.00194 -0.00190 2.02842 R8 2.03222 -0.00087 0.00000 -0.00134 -0.00130 2.03091 R9 2.61249 -0.01420 0.00000 -0.00694 -0.00640 2.60609 R10 2.03222 -0.00087 0.00000 -0.00134 -0.00130 2.03091 R11 2.03031 -0.00144 0.00000 -0.00194 -0.00190 2.02842 R12 2.61249 -0.01420 0.00000 -0.00628 -0.00640 2.60609 R13 2.03119 -0.00157 0.00000 0.00183 0.00183 2.03303 R14 2.03222 -0.00087 0.00000 -0.00130 -0.00130 2.03091 R15 2.03031 -0.00144 0.00000 -0.00190 -0.00190 2.02842 R16 4.50364 0.00746 0.00000 -0.17024 -0.17024 4.33340 A1 2.11301 -0.00122 0.00000 -0.00073 -0.00086 2.11215 A2 2.08482 -0.00042 0.00000 -0.00196 -0.00095 2.08388 A3 2.01035 0.00226 0.00000 0.00695 0.00594 2.01630 A4 2.13871 0.00319 0.00000 -0.02470 -0.02563 2.11307 A5 2.06072 -0.00239 0.00000 0.00429 0.00322 2.06393 A6 2.06072 -0.00239 0.00000 0.00442 0.00322 2.06393 A7 1.59769 0.00877 0.00000 0.06247 0.06472 1.66241 A8 2.11301 -0.00122 0.00000 -0.00043 -0.00086 2.11215 A9 2.08482 -0.00042 0.00000 -0.00177 -0.00095 2.08388 A10 1.73350 0.00125 0.00000 -0.01865 -0.01913 1.71437 A11 1.74760 -0.01208 0.00000 -0.05873 -0.05900 1.68860 A12 2.01035 0.00226 0.00000 0.00714 0.00594 2.01630 A13 1.59769 0.00877 0.00000 0.06247 0.06472 1.66241 A14 1.74760 -0.01208 0.00000 -0.05873 -0.05900 1.68860 A15 1.73350 0.00125 0.00000 -0.01865 -0.01913 1.71437 A16 2.08482 -0.00042 0.00000 -0.00177 -0.00095 2.08388 A17 2.11301 -0.00122 0.00000 -0.00043 -0.00086 2.11215 A18 2.01035 0.00226 0.00000 0.00714 0.00594 2.01630 A19 2.13871 0.00319 0.00000 -0.02470 -0.02563 2.11307 A20 2.06072 -0.00239 0.00000 0.00442 0.00322 2.06393 A21 2.06072 -0.00239 0.00000 0.00429 0.00322 2.06393 A22 2.08482 -0.00042 0.00000 -0.00196 -0.00095 2.08388 A23 2.11301 -0.00122 0.00000 -0.00073 -0.00086 2.11215 A24 2.01035 0.00226 0.00000 0.00695 0.00594 2.01630 A25 1.59769 0.00877 0.00000 0.06357 0.06472 1.66241 A26 1.73350 0.00125 0.00000 -0.01823 -0.01913 1.71437 A27 1.74760 -0.01208 0.00000 -0.05863 -0.05900 1.68860 A28 1.59769 0.00877 0.00000 0.06357 0.06472 1.66241 A29 1.74760 -0.01208 0.00000 -0.05863 -0.05900 1.68860 A30 1.73350 0.00125 0.00000 -0.01823 -0.01913 1.71437 D1 -2.98382 -0.00949 0.00000 -0.09554 -0.09632 -3.08015 D2 0.39142 -0.00122 0.00000 -0.01656 -0.01645 0.37496 D3 -0.26808 -0.00728 0.00000 -0.08238 -0.08360 -0.35168 D4 3.10716 0.00098 0.00000 -0.00339 -0.00373 3.10343 D5 -1.52171 0.01622 0.00000 0.11405 0.11426 -1.40746 D6 2.98382 0.00949 0.00000 0.09727 0.09632 3.08015 D7 0.26808 0.00728 0.00000 0.08224 0.08360 0.35168 D8 1.38623 0.00795 0.00000 0.03505 0.03438 1.42062 D9 -0.39142 0.00122 0.00000 0.01827 0.01645 -0.37496 D10 -3.10716 -0.00098 0.00000 0.00324 0.00373 -3.10343 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09955 -0.00012 0.00000 0.00414 0.00323 2.10278 D13 -2.12650 -0.00076 0.00000 -0.01018 -0.01014 -2.13664 D14 2.12650 0.00076 0.00000 0.01018 0.01014 2.13664 D15 -2.05713 0.00064 0.00000 0.01432 0.01336 -2.04377 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09955 0.00012 0.00000 -0.00414 -0.00323 -2.10278 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05713 -0.00064 0.00000 -0.01432 -0.01336 2.04377 D20 1.52171 -0.01622 0.00000 -0.11405 -0.11426 1.40746 D21 -1.38623 -0.00795 0.00000 -0.03505 -0.03438 -1.42062 D22 -0.26808 -0.00728 0.00000 -0.08224 -0.08360 -0.35168 D23 3.10716 0.00098 0.00000 -0.00324 -0.00373 3.10343 D24 -2.98382 -0.00949 0.00000 -0.09727 -0.09632 -3.08015 D25 0.39142 -0.00122 0.00000 -0.01827 -0.01645 0.37496 D26 0.26808 0.00728 0.00000 0.08238 0.08360 0.35168 D27 2.98382 0.00949 0.00000 0.09554 0.09632 3.08015 D28 -3.10716 -0.00098 0.00000 0.00339 0.00373 -3.10343 D29 -0.39142 0.00122 0.00000 0.01656 0.01645 -0.37496 D30 1.52171 -0.01622 0.00000 -0.11345 -0.11426 1.40746 D31 -1.38623 -0.00795 0.00000 -0.03446 -0.03438 -1.42062 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09955 0.00012 0.00000 -0.00420 -0.00323 -2.10278 D34 2.12650 0.00076 0.00000 0.01017 0.01014 2.13664 D35 -2.12650 -0.00076 0.00000 -0.01017 -0.01014 -2.13664 D36 2.05713 -0.00064 0.00000 -0.01436 -0.01336 2.04377 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09955 -0.00012 0.00000 0.00420 0.00323 2.10278 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05713 0.00064 0.00000 0.01436 0.01336 -2.04377 D41 -1.52171 0.01622 0.00000 0.11345 0.11426 -1.40746 D42 1.38623 0.00795 0.00000 0.03446 0.03438 1.42062 Item Value Threshold Converged? Maximum Force 0.016218 0.000450 NO RMS Force 0.006565 0.000300 NO Maximum Displacement 0.166163 0.001800 NO RMS Displacement 0.064426 0.001200 NO Predicted change in Energy=-1.515730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496877 3.555446 -0.039995 2 6 0 -1.165583 2.355142 -0.158193 3 6 0 -0.713744 1.222294 0.485519 4 6 0 0.892370 0.721998 -1.072867 5 6 0 0.617263 1.799794 -1.888060 6 6 0 1.109237 3.055149 -1.598381 7 1 0 -0.879583 4.448986 -0.495288 8 1 0 -1.858080 2.236018 -0.972853 9 1 0 -0.207746 1.721947 -2.574146 10 1 0 1.955534 3.151797 -0.943058 11 1 0 0.941669 3.881675 -2.262418 12 1 0 0.172482 3.707209 0.787008 13 1 0 -1.265004 0.302465 0.438666 14 1 0 -0.049248 1.321748 1.324304 15 1 0 1.733804 0.766336 -0.405762 16 1 0 0.556248 -0.264846 -1.328465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379082 0.000000 3 C 2.401415 1.379082 0.000000 4 C 3.320430 2.781899 2.293134 0.000000 5 C 2.781899 2.545465 2.781899 1.379082 0.000000 6 C 2.293134 2.781899 3.320430 2.401415 1.379082 7 H 1.073391 2.140002 3.376540 4.166996 3.346428 8 H 2.112815 1.075832 2.112815 3.141215 2.674924 9 H 3.141215 2.674924 3.141215 2.112815 1.075832 10 H 2.644385 3.315426 3.590106 2.655389 2.124125 11 H 2.667396 3.346428 4.166996 3.376540 2.140002 12 H 1.074713 2.124125 2.655389 3.590106 3.315426 13 H 3.376540 2.140002 1.073391 2.667396 3.346428 14 H 2.655389 2.124125 1.074713 2.644385 3.315426 15 H 3.590106 3.315426 2.644385 1.074713 2.124125 16 H 4.166996 3.346428 2.667396 1.073391 2.140002 6 7 8 9 10 6 C 0.000000 7 H 2.667396 0.000000 8 H 3.141215 2.466324 0.000000 9 H 2.112815 3.494246 2.356270 0.000000 10 H 1.074713 3.149776 3.922141 3.063445 0.000000 11 H 1.073391 2.600298 3.494246 2.466324 1.816963 12 H 2.644385 1.816963 3.063445 3.922141 2.545758 13 H 4.166996 4.267839 2.466324 3.494246 4.516605 14 H 3.590106 3.712141 3.063445 3.922141 3.536829 15 H 2.655389 4.516605 3.922141 3.063445 2.455255 16 H 3.376540 4.997600 3.494246 2.466324 3.712141 11 12 13 14 15 11 H 0.000000 12 H 3.149776 0.000000 13 H 4.997600 3.712141 0.000000 14 H 4.516605 2.455255 1.816963 0.000000 15 H 3.712141 3.536829 3.149776 2.545758 0.000000 16 H 4.267839 4.516605 2.600298 3.149776 1.816963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200707 1.146567 -0.200815 2 6 0 0.000000 1.272733 0.465707 3 6 0 1.200707 1.146567 -0.200815 4 6 0 1.200707 -1.146567 -0.200815 5 6 0 0.000000 -1.272733 0.465707 6 6 0 -1.200707 -1.146567 -0.200815 7 1 0 -2.133920 1.300149 0.306823 8 1 0 0.000000 1.178135 1.537372 9 1 0 0.000000 -1.178135 1.537372 10 1 0 -1.227627 -1.272879 -1.267740 11 1 0 -2.133920 -1.300149 0.306823 12 1 0 -1.227627 1.272879 -1.267740 13 1 0 2.133920 1.300149 0.306823 14 1 0 1.227627 1.272879 -1.267740 15 1 0 1.227627 -1.272879 -1.267740 16 1 0 2.133920 -1.300149 0.306823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4966460 3.6921860 2.3866139 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1078188752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.586867887 A.U. after 10 cycles Convg = 0.9961D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000089909 -0.005360930 -0.009985469 2 6 -0.004589923 0.006619109 0.027493041 3 6 0.000457627 0.000529696 -0.011312261 4 6 -0.010598389 0.003973590 -0.000584789 5 6 0.028108754 -0.003566367 -0.004233949 6 6 -0.011145925 -0.001917036 0.000742003 7 1 0.000985292 -0.001255827 -0.001966274 8 1 -0.004587407 0.001663231 0.005491217 9 1 0.005649177 -0.001525414 -0.004441173 10 1 -0.000929795 0.000147366 0.000439894 11 1 -0.002237031 -0.000252090 0.001160293 12 1 0.000446251 -0.000281265 -0.000895261 13 1 0.001111879 0.000106045 -0.002273019 14 1 0.000452944 -0.000209261 -0.000911479 15 1 -0.000923102 0.000219370 0.000423676 16 1 -0.002110444 0.001109783 0.000853548 ------------------------------------------------------------------- Cartesian Forces: Max 0.028108754 RMS 0.006911987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011614599 RMS 0.004329193 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00626 0.01366 0.01678 0.02044 0.02437 Eigenvalues --- 0.03878 0.04446 0.04919 0.05696 0.05881 Eigenvalues --- 0.06194 0.06257 0.06979 0.07129 0.07312 Eigenvalues --- 0.07791 0.07811 0.07865 0.07891 0.08780 Eigenvalues --- 0.09098 0.09234 0.13969 0.15192 0.15213 Eigenvalues --- 0.16648 0.18118 0.33109 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39251 0.40304 0.41271 Eigenvalues --- 0.43537 0.518691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.22119 0.22119 0.21880 0.21880 0.21880 D40 D16 D37 D17 D33 1 0.21880 0.21641 0.21641 0.20846 0.20846 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8779 Tangent TS vect // Eig F Eigenval 1 R1 0.06577 0.00014 0.00000 0.04446 2 R2 0.00415 0.00000 -0.01986 0.01366 3 R3 0.00345 0.00000 0.00000 0.01678 4 R4 -0.06577 -0.00014 0.00000 0.02044 5 R5 0.00000 0.00000 0.00647 0.02437 6 R6 0.57415 0.41548 0.00000 0.03878 7 R7 -0.00415 0.00000 0.00000 0.00626 8 R8 -0.00345 0.00000 0.00000 0.04919 9 R9 -0.06577 -0.00014 0.00000 0.05696 10 R10 -0.00345 0.00000 0.00000 0.05881 11 R11 -0.00415 0.00000 -0.00941 0.06194 12 R12 0.06577 0.00014 0.00000 0.06257 13 R13 0.00000 0.00000 0.00000 0.06979 14 R14 0.00345 0.00000 -0.00415 0.07129 15 R15 0.00415 0.00000 0.00000 0.07312 16 R16 -0.57415 -0.41548 0.00000 0.07791 17 A1 -0.03107 0.02192 0.00000 0.07811 18 A2 -0.01759 -0.04805 0.00000 0.07865 19 A3 -0.01629 -0.03558 0.00020 0.07891 20 A4 0.00000 0.00000 0.00000 0.08780 21 A5 -0.01244 0.01352 0.00000 0.09098 22 A6 0.01244 -0.01352 0.00136 0.09234 23 A7 -0.10830 -0.08004 0.00000 0.13969 24 A8 0.03107 -0.02192 0.00000 0.15192 25 A9 0.01759 0.04805 0.00000 0.15213 26 A10 -0.04141 -0.11861 -0.01267 0.16648 27 A11 -0.01082 0.04709 0.00000 0.18118 28 A12 0.01629 0.03558 0.01196 0.33109 29 A13 -0.10830 -0.08004 -0.00087 0.36029 30 A14 -0.01082 0.04709 0.00000 0.36030 31 A15 -0.04141 -0.11861 0.00000 0.36030 32 A16 0.01759 0.04805 0.00000 0.36030 33 A17 0.03107 -0.02192 0.00000 0.36063 34 A18 0.01629 0.03558 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01244 -0.01352 -0.00108 0.36070 37 A21 -0.01244 0.01352 0.00000 0.36367 38 A22 -0.01759 -0.04805 0.00000 0.39251 39 A23 -0.03107 0.02192 -0.00563 0.40304 40 A24 -0.01629 -0.03558 0.00000 0.41271 41 A25 0.10830 0.08004 0.00000 0.43537 42 A26 0.04141 0.11861 -0.02771 0.51869 43 A27 0.01082 -0.04709 0.000001000.00000 44 A28 0.10830 0.08004 0.000001000.00000 45 A29 0.01082 -0.04709 0.000001000.00000 46 A30 0.04141 0.11861 0.000001000.00000 47 D1 0.17151 0.24185 0.000001000.00000 48 D2 0.16935 0.24421 0.000001000.00000 49 D3 -0.01272 0.06184 0.000001000.00000 50 D4 -0.01488 0.06420 0.000001000.00000 51 D5 0.06037 0.04462 0.000001000.00000 52 D6 0.17151 0.24185 0.000001000.00000 53 D7 -0.01272 0.06184 0.000001000.00000 54 D8 0.05820 0.04698 0.000001000.00000 55 D9 0.16935 0.24421 0.000001000.00000 56 D10 -0.01488 0.06420 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00466 0.04211 0.000001000.00000 59 D13 0.00117 0.06476 0.000001000.00000 60 D14 -0.00117 -0.06476 0.000001000.00000 61 D15 -0.00582 -0.02265 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00466 -0.04211 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00582 0.02265 0.000001000.00000 66 D20 -0.06037 -0.04462 0.000001000.00000 67 D21 -0.05820 -0.04698 0.000001000.00000 68 D22 0.01272 -0.06184 0.000001000.00000 69 D23 0.01488 -0.06420 0.000001000.00000 70 D24 -0.17151 -0.24185 0.000001000.00000 71 D25 -0.16935 -0.24421 0.000001000.00000 72 D26 0.01272 -0.06184 0.000001000.00000 73 D27 -0.17151 -0.24185 0.000001000.00000 74 D28 0.01488 -0.06420 0.000001000.00000 75 D29 -0.16935 -0.24421 0.000001000.00000 76 D30 0.06037 0.04462 0.000001000.00000 77 D31 0.05820 0.04698 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00466 0.04211 0.000001000.00000 80 D34 0.00117 0.06476 0.000001000.00000 81 D35 -0.00117 -0.06476 0.000001000.00000 82 D36 -0.00582 -0.02265 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00466 -0.04211 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00582 0.02265 0.000001000.00000 87 D41 -0.06037 -0.04462 0.000001000.00000 88 D42 -0.05820 -0.04698 0.000001000.00000 RFO step: Lambda0=4.446401620D-02 Lambda=-1.76914593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.06204192 RMS(Int)= 0.00216031 Iteration 2 RMS(Cart)= 0.00322597 RMS(Int)= 0.00042143 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00042138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042138 ClnCor: largest displacement from symmetrization is 2.46D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60609 -0.00607 0.00000 0.00280 0.00280 2.60888 R2 2.02842 -0.00056 0.00000 -0.00064 -0.00064 2.02778 R3 2.03091 -0.00045 0.00000 -0.00085 -0.00085 2.03006 R4 2.60609 -0.00607 0.00000 0.00280 0.00280 2.60888 R5 2.03303 -0.00139 0.00000 0.00217 0.00217 2.03520 R6 4.33340 0.00415 0.00000 -0.17286 -0.17285 4.16054 R7 2.02842 -0.00056 0.00000 -0.00064 -0.00064 2.02778 R8 2.03091 -0.00045 0.00000 -0.00085 -0.00085 2.03006 R9 2.60609 -0.00607 0.00000 0.00280 0.00280 2.60888 R10 2.03091 -0.00045 0.00000 -0.00085 -0.00085 2.03006 R11 2.02842 -0.00056 0.00000 -0.00064 -0.00064 2.02778 R12 2.60609 -0.00607 0.00000 0.00280 0.00280 2.60888 R13 2.03303 -0.00139 0.00000 0.00217 0.00217 2.03520 R14 2.03091 -0.00045 0.00000 -0.00085 -0.00085 2.03006 R15 2.02842 -0.00056 0.00000 -0.00064 -0.00064 2.02778 R16 4.33340 0.00415 0.00000 -0.17285 -0.17285 4.16054 A1 2.11215 -0.00096 0.00000 -0.00123 -0.00186 2.11029 A2 2.08388 -0.00013 0.00000 -0.00331 -0.00228 2.08160 A3 2.01630 0.00101 0.00000 0.00053 0.00009 2.01639 A4 2.11307 0.00445 0.00000 -0.01082 -0.01145 2.10162 A5 2.06393 -0.00288 0.00000 -0.00306 -0.00364 2.06029 A6 2.06393 -0.00288 0.00000 -0.00306 -0.00364 2.06029 A7 1.66241 0.00595 0.00000 0.06339 0.06314 1.72555 A8 2.11215 -0.00096 0.00000 -0.00123 -0.00186 2.11029 A9 2.08388 -0.00013 0.00000 -0.00331 -0.00228 2.08160 A10 1.71437 0.00212 0.00000 -0.00031 -0.00056 1.71381 A11 1.68860 -0.00823 0.00000 -0.05626 -0.05617 1.63243 A12 2.01630 0.00101 0.00000 0.00053 0.00009 2.01639 A13 1.66241 0.00595 0.00000 0.06339 0.06314 1.72555 A14 1.68860 -0.00823 0.00000 -0.05626 -0.05617 1.63243 A15 1.71437 0.00212 0.00000 -0.00031 -0.00056 1.71381 A16 2.08388 -0.00013 0.00000 -0.00331 -0.00228 2.08160 A17 2.11215 -0.00096 0.00000 -0.00123 -0.00186 2.11029 A18 2.01630 0.00101 0.00000 0.00053 0.00009 2.01639 A19 2.11307 0.00445 0.00000 -0.01082 -0.01145 2.10162 A20 2.06393 -0.00288 0.00000 -0.00306 -0.00364 2.06029 A21 2.06393 -0.00288 0.00000 -0.00306 -0.00364 2.06029 A22 2.08388 -0.00013 0.00000 -0.00331 -0.00228 2.08160 A23 2.11215 -0.00096 0.00000 -0.00123 -0.00186 2.11029 A24 2.01630 0.00101 0.00000 0.00053 0.00009 2.01639 A25 1.66241 0.00595 0.00000 0.06339 0.06314 1.72555 A26 1.71437 0.00212 0.00000 -0.00031 -0.00056 1.71381 A27 1.68860 -0.00823 0.00000 -0.05626 -0.05617 1.63243 A28 1.66241 0.00595 0.00000 0.06339 0.06314 1.72555 A29 1.68860 -0.00823 0.00000 -0.05626 -0.05617 1.63243 A30 1.71437 0.00212 0.00000 -0.00031 -0.00056 1.71381 D1 -3.08015 -0.00553 0.00000 -0.07282 -0.07280 3.13024 D2 0.37496 -0.00028 0.00000 -0.01125 -0.01125 0.36371 D3 -0.35168 -0.00551 0.00000 -0.08383 -0.08384 -0.43551 D4 3.10343 -0.00027 0.00000 -0.02226 -0.02229 3.08114 D5 -1.40746 0.01161 0.00000 0.11259 0.11262 -1.29484 D6 3.08015 0.00553 0.00000 0.07282 0.07280 -3.13024 D7 0.35168 0.00551 0.00000 0.08383 0.08384 0.43551 D8 1.42062 0.00637 0.00000 0.05102 0.05107 1.47169 D9 -0.37496 0.00028 0.00000 0.01124 0.01125 -0.36371 D10 -3.10343 0.00027 0.00000 0.02226 0.02229 -3.08114 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10278 -0.00044 0.00000 -0.00117 -0.00219 2.10059 D13 -2.13664 -0.00080 0.00000 -0.01323 -0.01382 -2.15046 D14 2.13664 0.00080 0.00000 0.01323 0.01382 2.15046 D15 -2.04377 0.00035 0.00000 0.01206 0.01163 -2.03214 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10278 0.00044 0.00000 0.00117 0.00219 -2.10059 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04377 -0.00035 0.00000 -0.01206 -0.01163 2.03214 D20 1.40746 -0.01161 0.00000 -0.11259 -0.11262 1.29484 D21 -1.42062 -0.00637 0.00000 -0.05102 -0.05107 -1.47169 D22 -0.35168 -0.00551 0.00000 -0.08383 -0.08384 -0.43551 D23 3.10343 -0.00027 0.00000 -0.02226 -0.02229 3.08114 D24 -3.08015 -0.00553 0.00000 -0.07282 -0.07280 3.13024 D25 0.37496 -0.00028 0.00000 -0.01124 -0.01125 0.36371 D26 0.35168 0.00551 0.00000 0.08383 0.08384 0.43551 D27 3.08015 0.00553 0.00000 0.07282 0.07280 -3.13024 D28 -3.10343 0.00027 0.00000 0.02226 0.02229 -3.08114 D29 -0.37496 0.00028 0.00000 0.01125 0.01125 -0.36371 D30 1.40746 -0.01161 0.00000 -0.11259 -0.11262 1.29484 D31 -1.42062 -0.00637 0.00000 -0.05102 -0.05107 -1.47169 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10278 0.00044 0.00000 0.00117 0.00219 -2.10059 D34 2.13664 0.00080 0.00000 0.01323 0.01382 2.15046 D35 -2.13664 -0.00080 0.00000 -0.01323 -0.01382 -2.15046 D36 2.04377 -0.00035 0.00000 -0.01206 -0.01163 2.03214 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10278 -0.00044 0.00000 -0.00117 -0.00219 2.10059 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04377 0.00035 0.00000 0.01206 0.01163 -2.03214 D41 -1.40746 0.01161 0.00000 0.11259 0.11262 -1.29484 D42 1.42062 0.00637 0.00000 0.05102 0.05107 1.47169 Item Value Threshold Converged? Maximum Force 0.011615 0.000450 NO RMS Force 0.004329 0.000300 NO Maximum Displacement 0.164635 0.001800 NO RMS Displacement 0.061978 0.001200 NO Predicted change in Energy=-9.698011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468947 3.542419 -0.074326 2 6 0 -1.187893 2.364886 -0.124140 3 6 0 -0.685341 1.214361 0.450041 4 6 0 0.856707 0.734020 -1.046184 5 6 0 0.652237 1.791695 -1.909588 6 6 0 1.073101 3.062079 -1.570551 7 1 0 -0.847233 4.438799 -0.526926 8 1 0 -1.939920 2.262676 -0.888272 9 1 0 -0.120625 1.695974 -2.653504 10 1 0 1.881252 3.178774 -0.872473 11 1 0 0.909047 3.891727 -2.231016 12 1 0 0.246519 3.687985 0.713682 13 1 0 -1.232644 0.292379 0.407005 14 1 0 0.024057 1.294644 1.252753 15 1 0 1.658790 0.785433 -0.333402 16 1 0 0.523636 -0.254693 -1.297085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380562 0.000000 3 C 2.396173 1.380562 0.000000 4 C 3.254070 2.773135 2.201665 0.000000 5 C 2.773135 2.627252 2.773135 1.380562 0.000000 6 C 2.201665 2.773135 3.254070 2.396173 1.380562 7 H 1.073053 2.139954 3.373081 4.110769 3.341755 8 H 2.112821 1.076981 2.112821 3.191057 2.825630 9 H 3.191057 2.825630 3.191057 2.112821 1.076981 10 H 2.508528 3.262219 3.492186 2.656442 2.123694 11 H 2.583059 3.341755 4.110769 3.373081 2.139954 12 H 1.074261 2.123694 2.656442 3.492186 3.262219 13 H 3.373081 2.139954 1.073053 2.583059 3.341755 14 H 2.656442 2.123694 1.074261 2.508528 3.262219 15 H 3.492186 3.262219 2.508528 1.074261 2.123694 16 H 4.110769 3.341755 2.583059 1.073053 2.139954 6 7 8 9 10 6 C 0.000000 7 H 2.583059 0.000000 8 H 3.191057 2.461717 0.000000 9 H 2.112821 3.545896 2.597505 0.000000 10 H 1.074261 3.025177 3.929483 3.062397 0.000000 11 H 1.073053 2.507535 3.545896 2.461717 1.816348 12 H 2.508528 1.816348 3.062397 3.929483 2.333996 13 H 4.110769 4.267736 2.461717 3.545896 4.434488 14 H 3.492186 3.716465 3.062397 3.929483 3.393480 15 H 2.656442 4.434488 3.929483 3.062397 2.463365 16 H 3.373081 4.949878 3.545896 2.461717 3.716465 11 12 13 14 15 11 H 0.000000 12 H 3.025177 0.000000 13 H 4.949878 3.716465 0.000000 14 H 4.434488 2.463365 1.816348 0.000000 15 H 3.716465 3.393480 3.025177 2.333996 0.000000 16 H 4.267736 4.434488 2.507535 3.025177 1.816348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198086 1.100832 -0.195784 2 6 0 0.000000 1.313626 0.456334 3 6 0 1.198086 1.100832 -0.195784 4 6 0 1.198086 -1.100832 -0.195784 5 6 0 0.000000 -1.313626 0.456334 6 6 0 -1.198086 -1.100832 -0.195784 7 1 0 -2.133868 1.253767 0.306577 8 1 0 0.000000 1.298752 1.533212 9 1 0 0.000000 -1.298752 1.533212 10 1 0 -1.231682 -1.166998 -1.267480 11 1 0 -2.133868 -1.253767 0.306577 12 1 0 -1.231682 1.166998 -1.267480 13 1 0 2.133868 1.253767 0.306577 14 1 0 1.231682 1.166998 -1.267480 15 1 0 1.231682 -1.166998 -1.267480 16 1 0 2.133868 -1.253767 0.306577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5205716 3.7931803 2.4275927 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3746351988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.596180296 A.U. after 10 cycles Convg = 0.9204D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000404893 -0.003624008 -0.008305557 2 6 0.000578830 0.003858576 0.017369984 3 6 -0.000090619 -0.000242915 -0.009067107 4 6 -0.008707545 0.002441215 -0.000706244 5 6 0.017725835 -0.001482631 0.000732526 6 6 -0.009021819 -0.000939879 0.000055306 7 1 -0.000638522 -0.000430413 0.000028230 8 1 -0.003091148 0.001428321 0.005065744 9 1 0.005200592 -0.001154515 -0.002979596 10 1 0.000811529 -0.000132259 -0.001233326 11 1 -0.000116720 -0.000592952 -0.000478066 12 1 -0.001199188 0.000494069 0.000717640 13 1 -0.000551462 0.000506222 -0.000182736 14 1 -0.001237964 0.000076908 0.000811600 15 1 0.000772753 -0.000549420 -0.001139365 16 1 -0.000029659 0.000343683 -0.000689032 ------------------------------------------------------------------- Cartesian Forces: Max 0.017725835 RMS 0.004674123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007222821 RMS 0.002807985 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00618 0.01573 0.01700 0.02082 0.02576 Eigenvalues --- 0.04055 0.04332 0.05153 0.05600 0.05960 Eigenvalues --- 0.06320 0.06517 0.06923 0.06937 0.06941 Eigenvalues --- 0.07958 0.08002 0.08038 0.08079 0.08702 Eigenvalues --- 0.09161 0.09566 0.14834 0.14894 0.14898 Eigenvalues --- 0.16627 0.18541 0.32950 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39228 0.40259 0.41274 Eigenvalues --- 0.43405 0.518071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21993 0.21993 0.21736 0.21736 0.21736 D40 D16 D37 D33 D17 1 0.21736 0.21479 0.21479 0.20936 0.20936 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8253 Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.00005 0.00000 0.04332 2 R2 0.00416 0.00000 0.00000 0.01573 3 R3 0.00345 0.00000 -0.01154 0.01700 4 R4 -0.06549 -0.00005 0.00000 0.02082 5 R5 0.00000 0.00000 0.00560 0.02576 6 R6 0.57565 0.37327 0.00000 0.04055 7 R7 -0.00416 0.00000 0.00000 0.00618 8 R8 -0.00345 0.00000 0.00000 0.05153 9 R9 -0.06549 -0.00005 0.00000 0.05600 10 R10 -0.00345 0.00000 0.00000 0.05960 11 R11 -0.00416 0.00000 0.00000 0.06320 12 R12 0.06549 0.00005 -0.00195 0.06517 13 R13 0.00000 0.00000 -0.00294 0.06923 14 R14 0.00345 0.00000 0.00000 0.06937 15 R15 0.00416 0.00000 0.00000 0.06941 16 R16 -0.57565 -0.37327 0.00000 0.07958 17 A1 -0.03495 0.03920 0.00000 0.08002 18 A2 -0.01664 -0.05733 0.00000 0.08038 19 A3 -0.01526 -0.04044 0.00069 0.08079 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.01165 0.01610 0.00000 0.09161 22 A6 0.01165 -0.01610 0.00099 0.09566 23 A7 -0.10774 -0.07240 0.00000 0.14834 24 A8 0.03495 -0.03920 0.00000 0.14894 25 A9 0.01664 0.05733 0.00000 0.14898 26 A10 -0.04229 -0.11921 -0.00774 0.16627 27 A11 -0.01067 0.05616 0.00000 0.18541 28 A12 0.01526 0.04044 0.00858 0.32950 29 A13 -0.10774 -0.07240 -0.00036 0.36029 30 A14 -0.01067 0.05616 0.00000 0.36030 31 A15 -0.04229 -0.11921 0.00000 0.36030 32 A16 0.01664 0.05733 0.00000 0.36030 33 A17 0.03495 -0.03920 0.00000 0.36063 34 A18 0.01526 0.04044 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01165 -0.01610 -0.00032 0.36070 37 A21 -0.01165 0.01610 0.00000 0.36367 38 A22 -0.01664 -0.05733 0.00000 0.39228 39 A23 -0.03495 0.03920 -0.00553 0.40259 40 A24 -0.01526 -0.04044 0.00000 0.41274 41 A25 0.10774 0.07240 0.00000 0.43405 42 A26 0.04229 0.11921 -0.01874 0.51807 43 A27 0.01067 -0.05616 0.000001000.00000 44 A28 0.10774 0.07240 0.000001000.00000 45 A29 0.01067 -0.05616 0.000001000.00000 46 A30 0.04229 0.11921 0.000001000.00000 47 D1 0.17058 0.24476 0.000001000.00000 48 D2 0.16814 0.24814 0.000001000.00000 49 D3 -0.01290 0.07707 0.000001000.00000 50 D4 -0.01534 0.08045 0.000001000.00000 51 D5 0.05935 0.03988 0.000001000.00000 52 D6 0.17058 0.24476 0.000001000.00000 53 D7 -0.01290 0.07707 0.000001000.00000 54 D8 0.05691 0.04326 0.000001000.00000 55 D9 0.16814 0.24814 0.000001000.00000 56 D10 -0.01534 0.08045 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00281 0.05916 0.000001000.00000 59 D13 0.00477 0.09442 0.000001000.00000 60 D14 -0.00477 -0.09442 0.000001000.00000 61 D15 -0.00758 -0.03526 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00281 -0.05916 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00758 0.03526 0.000001000.00000 66 D20 -0.05935 -0.03988 0.000001000.00000 67 D21 -0.05691 -0.04326 0.000001000.00000 68 D22 0.01290 -0.07707 0.000001000.00000 69 D23 0.01534 -0.08045 0.000001000.00000 70 D24 -0.17058 -0.24476 0.000001000.00000 71 D25 -0.16814 -0.24814 0.000001000.00000 72 D26 0.01290 -0.07707 0.000001000.00000 73 D27 -0.17058 -0.24476 0.000001000.00000 74 D28 0.01534 -0.08045 0.000001000.00000 75 D29 -0.16814 -0.24814 0.000001000.00000 76 D30 0.05935 0.03988 0.000001000.00000 77 D31 0.05691 0.04326 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00281 0.05916 0.000001000.00000 80 D34 0.00477 0.09442 0.000001000.00000 81 D35 -0.00477 -0.09442 0.000001000.00000 82 D36 -0.00758 -0.03526 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00281 -0.05916 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00758 0.03526 0.000001000.00000 87 D41 -0.05935 -0.03988 0.000001000.00000 88 D42 -0.05691 -0.04326 0.000001000.00000 RFO step: Lambda0=4.332430241D-02 Lambda=-7.78790507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05818567 RMS(Int)= 0.00249295 Iteration 2 RMS(Cart)= 0.00366987 RMS(Int)= 0.00060331 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00060327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060327 ClnCor: largest displacement from symmetrization is 1.43D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60888 -0.00375 0.00000 0.00186 0.00186 2.61075 R2 2.02778 -0.00015 0.00000 -0.00003 -0.00003 2.02775 R3 2.03006 -0.00021 0.00000 -0.00057 -0.00057 2.02949 R4 2.60888 -0.00375 0.00000 0.00186 0.00186 2.61075 R5 2.03520 -0.00157 0.00000 0.00230 0.00230 2.03750 R6 4.16054 0.00474 0.00000 -0.17007 -0.17008 3.99047 R7 2.02778 -0.00015 0.00000 -0.00003 -0.00003 2.02775 R8 2.03006 -0.00021 0.00000 -0.00057 -0.00057 2.02949 R9 2.60888 -0.00375 0.00000 0.00186 0.00186 2.61075 R10 2.03006 -0.00021 0.00000 -0.00057 -0.00057 2.02949 R11 2.02778 -0.00015 0.00000 -0.00003 -0.00003 2.02775 R12 2.60888 -0.00375 0.00000 0.00186 0.00186 2.61075 R13 2.03520 -0.00157 0.00000 0.00230 0.00230 2.03750 R14 2.03006 -0.00021 0.00000 -0.00057 -0.00057 2.02949 R15 2.02778 -0.00015 0.00000 -0.00003 -0.00003 2.02775 R16 4.16054 0.00474 0.00000 -0.17008 -0.17008 3.99047 A1 2.11029 -0.00101 0.00000 -0.00907 -0.01092 2.09937 A2 2.08160 -0.00019 0.00000 -0.00818 -0.00802 2.07357 A3 2.01639 0.00036 0.00000 -0.00712 -0.00736 2.00903 A4 2.10162 0.00370 0.00000 -0.01088 -0.01160 2.09002 A5 2.06029 -0.00223 0.00000 -0.00229 -0.00250 2.05780 A6 2.06029 -0.00223 0.00000 -0.00229 -0.00250 2.05780 A7 1.72555 0.00323 0.00000 0.06595 0.06503 1.79058 A8 2.11029 -0.00101 0.00000 -0.00907 -0.01092 2.09937 A9 2.08160 -0.00019 0.00000 -0.00818 -0.00802 2.07357 A10 1.71381 0.00260 0.00000 0.02175 0.02196 1.73577 A11 1.63243 -0.00395 0.00000 -0.03141 -0.03090 1.60153 A12 2.01639 0.00036 0.00000 -0.00712 -0.00736 2.00903 A13 1.72555 0.00323 0.00000 0.06595 0.06503 1.79058 A14 1.63243 -0.00395 0.00000 -0.03141 -0.03090 1.60153 A15 1.71381 0.00260 0.00000 0.02175 0.02196 1.73577 A16 2.08160 -0.00019 0.00000 -0.00818 -0.00802 2.07357 A17 2.11029 -0.00101 0.00000 -0.00907 -0.01092 2.09937 A18 2.01639 0.00036 0.00000 -0.00712 -0.00736 2.00903 A19 2.10162 0.00370 0.00000 -0.01088 -0.01160 2.09002 A20 2.06029 -0.00223 0.00000 -0.00229 -0.00250 2.05780 A21 2.06029 -0.00223 0.00000 -0.00229 -0.00250 2.05780 A22 2.08160 -0.00019 0.00000 -0.00818 -0.00802 2.07357 A23 2.11029 -0.00101 0.00000 -0.00907 -0.01092 2.09937 A24 2.01639 0.00036 0.00000 -0.00712 -0.00736 2.00903 A25 1.72555 0.00323 0.00000 0.06595 0.06503 1.79058 A26 1.71381 0.00260 0.00000 0.02175 0.02196 1.73577 A27 1.63243 -0.00395 0.00000 -0.03141 -0.03090 1.60153 A28 1.72555 0.00323 0.00000 0.06595 0.06503 1.79058 A29 1.63243 -0.00395 0.00000 -0.03141 -0.03090 1.60153 A30 1.71381 0.00260 0.00000 0.02175 0.02196 1.73577 D1 3.13024 -0.00226 0.00000 -0.05199 -0.05248 3.07776 D2 0.36371 0.00047 0.00000 -0.00595 -0.00629 0.35743 D3 -0.43551 -0.00446 0.00000 -0.11928 -0.11913 -0.55464 D4 3.08114 -0.00172 0.00000 -0.07325 -0.07293 3.00821 D5 -1.29484 0.00722 0.00000 0.11906 0.11923 -1.17561 D6 -3.13024 0.00226 0.00000 0.05199 0.05248 -3.07776 D7 0.43551 0.00446 0.00000 0.11928 0.11913 0.55464 D8 1.47169 0.00449 0.00000 0.07302 0.07304 1.54472 D9 -0.36371 -0.00047 0.00000 0.00595 0.00629 -0.35743 D10 -3.08114 0.00172 0.00000 0.07325 0.07293 -3.00821 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10059 -0.00053 0.00000 -0.00446 -0.00523 2.09537 D13 -2.15046 -0.00055 0.00000 -0.01468 -0.01598 -2.16643 D14 2.15046 0.00055 0.00000 0.01468 0.01598 2.16643 D15 -2.03214 0.00003 0.00000 0.01023 0.01075 -2.02139 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10059 0.00053 0.00000 0.00446 0.00523 -2.09537 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03214 -0.00003 0.00000 -0.01023 -0.01075 2.02139 D20 1.29484 -0.00722 0.00000 -0.11906 -0.11923 1.17561 D21 -1.47169 -0.00449 0.00000 -0.07302 -0.07304 -1.54472 D22 -0.43551 -0.00446 0.00000 -0.11928 -0.11913 -0.55464 D23 3.08114 -0.00172 0.00000 -0.07325 -0.07293 3.00821 D24 3.13024 -0.00226 0.00000 -0.05199 -0.05248 3.07776 D25 0.36371 0.00047 0.00000 -0.00595 -0.00629 0.35743 D26 0.43551 0.00446 0.00000 0.11928 0.11913 0.55464 D27 -3.13024 0.00226 0.00000 0.05199 0.05248 -3.07776 D28 -3.08114 0.00172 0.00000 0.07325 0.07293 -3.00821 D29 -0.36371 -0.00047 0.00000 0.00595 0.00629 -0.35743 D30 1.29484 -0.00722 0.00000 -0.11906 -0.11923 1.17561 D31 -1.47169 -0.00449 0.00000 -0.07302 -0.07304 -1.54472 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10059 0.00053 0.00000 0.00446 0.00523 -2.09537 D34 2.15046 0.00055 0.00000 0.01469 0.01598 2.16643 D35 -2.15046 -0.00055 0.00000 -0.01469 -0.01598 -2.16643 D36 2.03214 -0.00003 0.00000 -0.01023 -0.01075 2.02139 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10059 -0.00053 0.00000 -0.00446 -0.00523 2.09537 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03214 0.00003 0.00000 0.01023 0.01075 -2.02139 D41 -1.29484 0.00722 0.00000 0.11906 0.11923 -1.17561 D42 1.47169 0.00449 0.00000 0.07302 0.07304 1.54472 Item Value Threshold Converged? Maximum Force 0.007223 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.220213 0.001800 NO RMS Displacement 0.057907 0.001200 NO Predicted change in Energy=-4.867483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443074 3.528852 -0.109522 2 6 0 -1.204141 2.376194 -0.080640 3 6 0 -0.658900 1.206902 0.413469 4 6 0 0.820112 0.746197 -1.021592 5 6 0 0.696796 1.784061 -1.925089 6 6 0 1.035938 3.068146 -1.544583 7 1 0 -0.837352 4.426865 -0.544870 8 1 0 -2.025168 2.296133 -0.774911 9 1 0 -0.004093 1.666578 -2.735927 10 1 0 1.822534 3.204292 -0.826168 11 1 0 0.888504 3.889270 -2.219440 12 1 0 0.297291 3.679397 0.653750 13 1 0 -1.221540 0.293611 0.386095 14 1 0 0.073138 1.267875 1.196917 15 1 0 1.598381 0.792769 -0.283002 16 1 0 0.504317 -0.243985 -1.288475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381548 0.000000 3 C 2.389885 1.381548 0.000000 4 C 3.189150 2.764034 2.111665 0.000000 5 C 2.764034 2.714070 2.764034 1.381548 0.000000 6 C 2.111665 2.764034 3.189150 2.389885 1.381548 7 H 1.073039 2.134314 3.364287 4.064698 3.353063 8 H 2.113140 1.078196 2.113140 3.249427 2.999036 9 H 3.249427 2.999036 3.249427 2.113140 1.078196 10 H 2.398312 3.225262 3.418155 2.661817 2.119426 11 H 2.520865 3.353063 4.064698 3.364287 2.134314 12 H 1.073959 2.119426 2.661817 3.418155 3.225262 13 H 3.364287 2.134314 1.073039 2.520865 3.353063 14 H 2.661817 2.119426 1.073959 2.398312 3.225262 15 H 3.418155 3.225262 2.398312 1.073959 2.119426 16 H 4.064698 3.353063 2.520865 1.073039 2.134314 6 7 8 9 10 6 C 0.000000 7 H 2.520865 0.000000 8 H 3.249427 2.450275 0.000000 9 H 2.113140 3.621359 2.885597 0.000000 10 H 1.073959 2.940885 3.953757 3.057501 0.000000 11 H 1.073039 2.464097 3.621359 2.450275 1.811854 12 H 2.398312 1.811854 3.057501 3.953757 2.177671 13 H 4.064698 4.254185 2.450275 3.621359 4.382696 14 H 3.418155 3.720488 3.057501 3.953757 3.301964 15 H 2.661817 4.382696 3.953757 3.057501 2.482079 16 H 3.364287 4.916286 3.621359 2.450275 3.720488 11 12 13 14 15 11 H 0.000000 12 H 2.940885 0.000000 13 H 4.916286 3.720488 0.000000 14 H 4.382696 2.482079 1.811854 0.000000 15 H 3.720488 3.301964 2.940885 2.177671 0.000000 16 H 4.254185 4.382696 2.464097 2.940885 1.811854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194943 1.055832 0.187158 2 6 0 0.000000 1.357035 -0.437394 3 6 0 -1.194943 1.055832 0.187158 4 6 0 -1.194943 -1.055832 0.187158 5 6 0 0.000000 -1.357035 -0.437394 6 6 0 1.194943 -1.055832 0.187158 7 1 0 2.127092 1.232049 -0.314297 8 1 0 0.000000 1.442799 -1.512174 9 1 0 0.000000 -1.442799 -1.512174 10 1 0 1.241039 -1.088835 1.259620 11 1 0 2.127092 -1.232049 -0.314297 12 1 0 1.241039 1.088835 1.259620 13 1 0 -2.127092 1.232049 -0.314297 14 1 0 -1.241039 1.088835 1.259620 15 1 0 -1.241039 -1.088835 1.259620 16 1 0 -2.127092 -1.232049 -0.314297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670837 3.8735045 2.4558187 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5780905263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.600939335 A.U. after 12 cycles Convg = 0.2599D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002337759 0.000876551 -0.003107913 2 6 0.002429183 0.001005420 0.005466283 3 6 -0.002576287 -0.001689640 -0.002529910 4 6 -0.002973404 -0.001565940 -0.002144594 5 6 0.005556853 0.000031167 0.002431556 6 6 -0.002734875 0.001000251 -0.002722597 7 1 -0.001041760 0.000520168 0.000875036 8 1 -0.000864329 0.000961025 0.003910024 9 1 0.003999606 -0.000554066 -0.000809372 10 1 0.001836317 -0.000210137 -0.001970792 11 1 0.000972313 -0.000107205 -0.001079185 12 1 -0.001905688 0.000955479 0.001660015 13 1 -0.001081462 0.000093038 0.000971242 14 1 -0.001976662 0.000191920 0.001831997 15 1 0.001765344 -0.000973696 -0.001798809 16 1 0.000932611 -0.000534336 -0.000982979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005556853 RMS 0.002085462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006678147 RMS 0.001768558 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00609 0.01457 0.01662 0.02111 0.02725 Eigenvalues --- 0.04172 0.04218 0.05282 0.05533 0.06210 Eigenvalues --- 0.06218 0.06414 0.06619 0.06869 0.07095 Eigenvalues --- 0.07966 0.08196 0.08247 0.08327 0.08605 Eigenvalues --- 0.09673 0.09976 0.14625 0.14657 0.15773 Eigenvalues --- 0.16690 0.19000 0.32678 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36072 0.36367 0.39259 0.40184 0.41330 Eigenvalues --- 0.43207 0.514831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21883 0.21883 0.21587 0.21587 0.21587 D40 D16 D37 D17 D33 1 0.21587 0.21291 0.21291 0.21037 0.21037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06500 0.00335 0.00000 0.00609 2 R2 0.00416 0.00000 0.00000 0.01457 3 R3 0.00345 0.00000 -0.00412 0.01662 4 R4 -0.06500 -0.00335 0.00000 0.02111 5 R5 0.00000 0.00000 0.00131 0.02725 6 R6 0.57748 0.00000 0.00000 0.04172 7 R7 -0.00416 0.00000 0.00000 0.04218 8 R8 -0.00345 0.00000 0.00000 0.05282 9 R9 -0.06500 0.00335 0.00000 0.05533 10 R10 -0.00345 0.00000 0.00000 0.06210 11 R11 -0.00416 0.00000 0.00125 0.06218 12 R12 0.06500 -0.00335 0.00000 0.06414 13 R13 0.00000 0.00000 0.00000 0.06619 14 R14 0.00345 0.00000 0.00000 0.06869 15 R15 0.00416 0.00000 0.00318 0.07095 16 R16 -0.57748 0.00000 0.00000 0.07966 17 A1 -0.04213 -0.01220 0.00000 0.08196 18 A2 -0.01903 0.01033 0.00000 0.08247 19 A3 -0.01687 -0.00130 -0.00223 0.08327 20 A4 0.00000 0.00000 0.00000 0.08605 21 A5 -0.01050 0.00541 0.00000 0.09673 22 A6 0.01050 -0.00541 0.00213 0.09976 23 A7 -0.10776 -0.01025 0.00000 0.14625 24 A8 0.04213 0.01220 0.00000 0.14657 25 A9 0.01903 -0.01033 0.00000 0.15773 26 A10 -0.04382 -0.01074 -0.00153 0.16690 27 A11 -0.01067 0.01434 0.00000 0.19000 28 A12 0.01687 0.00130 0.00830 0.32678 29 A13 -0.10776 0.01025 0.00004 0.36029 30 A14 -0.01067 -0.01434 0.00000 0.36030 31 A15 -0.04382 0.01074 0.00000 0.36030 32 A16 0.01903 0.01033 0.00000 0.36030 33 A17 0.04213 -0.01220 0.00000 0.36063 34 A18 0.01687 -0.00130 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01050 0.00541 0.00076 0.36072 37 A21 -0.01050 -0.00541 0.00000 0.36367 38 A22 -0.01903 -0.01033 0.00000 0.39259 39 A23 -0.04213 0.01220 -0.00930 0.40184 40 A24 -0.01687 0.00130 0.00000 0.41330 41 A25 0.10776 0.01025 0.00000 0.43207 42 A26 0.04382 0.01074 -0.00878 0.51483 43 A27 0.01067 -0.01434 0.000001000.00000 44 A28 0.10776 -0.01025 0.000001000.00000 45 A29 0.01067 0.01434 0.000001000.00000 46 A30 0.04382 -0.01074 0.000001000.00000 47 D1 0.16836 -0.08274 0.000001000.00000 48 D2 0.16587 -0.08146 0.000001000.00000 49 D3 -0.01283 -0.09018 0.000001000.00000 50 D4 -0.01532 -0.08890 0.000001000.00000 51 D5 0.05771 -0.09783 0.000001000.00000 52 D6 0.16836 -0.08274 0.000001000.00000 53 D7 -0.01283 -0.09018 0.000001000.00000 54 D8 0.05522 -0.09654 0.000001000.00000 55 D9 0.16587 -0.08146 0.000001000.00000 56 D10 -0.01532 -0.08890 0.000001000.00000 57 D11 0.00000 0.20191 0.000001000.00000 58 D12 -0.00096 0.21037 0.000001000.00000 59 D13 0.00910 0.20741 0.000001000.00000 60 D14 -0.00910 0.20741 0.000001000.00000 61 D15 -0.01006 0.21587 0.000001000.00000 62 D16 0.00000 0.21291 0.000001000.00000 63 D17 0.00096 0.21037 0.000001000.00000 64 D18 0.00000 0.21883 0.000001000.00000 65 D19 0.01006 0.21587 0.000001000.00000 66 D20 -0.05771 -0.09783 0.000001000.00000 67 D21 -0.05522 -0.09654 0.000001000.00000 68 D22 0.01283 -0.09018 0.000001000.00000 69 D23 0.01532 -0.08890 0.000001000.00000 70 D24 -0.16836 -0.08274 0.000001000.00000 71 D25 -0.16587 -0.08146 0.000001000.00000 72 D26 0.01283 -0.09018 0.000001000.00000 73 D27 -0.16836 -0.08274 0.000001000.00000 74 D28 0.01532 -0.08890 0.000001000.00000 75 D29 -0.16587 -0.08146 0.000001000.00000 76 D30 0.05771 -0.09783 0.000001000.00000 77 D31 0.05522 -0.09654 0.000001000.00000 78 D32 0.00000 0.20191 0.000001000.00000 79 D33 -0.00096 0.21037 0.000001000.00000 80 D34 0.00910 0.20741 0.000001000.00000 81 D35 -0.00910 0.20741 0.000001000.00000 82 D36 -0.01006 0.21587 0.000001000.00000 83 D37 0.00000 0.21291 0.000001000.00000 84 D38 0.00096 0.21037 0.000001000.00000 85 D39 0.00000 0.21883 0.000001000.00000 86 D40 0.01006 0.21587 0.000001000.00000 87 D41 -0.05771 -0.09783 0.000001000.00000 88 D42 -0.05522 -0.09654 0.000001000.00000 RFO step: Lambda0=6.085911547D-03 Lambda=-1.83518023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02116091 RMS(Int)= 0.00041077 Iteration 2 RMS(Cart)= 0.00043763 RMS(Int)= 0.00022567 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022567 ClnCor: largest displacement from symmetrization is 3.60D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 0.00052 0.00000 0.00695 0.00697 2.61772 R2 2.02775 0.00046 0.00000 0.00172 0.00172 2.02947 R3 2.02949 0.00000 0.00000 0.00019 0.00003 2.02952 R4 2.61075 0.00052 0.00000 0.00695 0.00697 2.61772 R5 2.03750 -0.00193 0.00000 -0.00017 -0.00017 2.03733 R6 3.99047 0.00668 0.00000 -0.03302 -0.03304 3.95743 R7 2.02775 0.00046 0.00000 0.00172 0.00172 2.02947 R8 2.02949 0.00000 0.00000 0.00019 0.00003 2.02952 R9 2.61075 0.00052 0.00000 0.00695 0.00697 2.61772 R10 2.02949 0.00000 0.00000 0.00019 0.00003 2.02952 R11 2.02775 0.00046 0.00000 0.00172 0.00172 2.02947 R12 2.61075 0.00052 0.00000 0.00695 0.00697 2.61772 R13 2.03750 -0.00193 0.00000 -0.00017 -0.00017 2.03733 R14 2.02949 0.00000 0.00000 0.00019 0.00003 2.02952 R15 2.02775 0.00046 0.00000 0.00172 0.00172 2.02947 R16 3.99047 0.00668 0.00000 -0.03302 -0.03304 3.95743 A1 2.09937 -0.00053 0.00000 -0.00766 -0.00811 2.09126 A2 2.07357 -0.00039 0.00000 -0.00739 -0.00780 2.06577 A3 2.00903 -0.00019 0.00000 -0.01063 -0.01136 1.99766 A4 2.09002 0.00481 0.00000 0.00846 0.00824 2.09826 A5 2.05780 -0.00237 0.00000 -0.00295 -0.00287 2.05493 A6 2.05780 -0.00237 0.00000 -0.00295 -0.00287 2.05493 A7 1.79058 0.00009 0.00000 0.01552 0.01527 1.80585 A8 2.09937 -0.00053 0.00000 -0.00767 -0.00811 2.09126 A9 2.07357 -0.00039 0.00000 -0.00738 -0.00780 2.06577 A10 1.73577 0.00214 0.00000 0.01821 0.01842 1.75418 A11 1.60153 0.00012 0.00000 0.02045 0.02061 1.62214 A12 2.00903 -0.00019 0.00000 -0.01063 -0.01136 1.99766 A13 1.79058 0.00009 0.00000 0.01551 0.01527 1.80585 A14 1.60153 0.00012 0.00000 0.02046 0.02061 1.62214 A15 1.73577 0.00214 0.00000 0.01820 0.01842 1.75418 A16 2.07357 -0.00039 0.00000 -0.00739 -0.00780 2.06577 A17 2.09937 -0.00053 0.00000 -0.00766 -0.00811 2.09126 A18 2.00903 -0.00019 0.00000 -0.01063 -0.01136 1.99766 A19 2.09002 0.00481 0.00000 0.00846 0.00824 2.09826 A20 2.05780 -0.00237 0.00000 -0.00295 -0.00287 2.05493 A21 2.05780 -0.00237 0.00000 -0.00295 -0.00287 2.05493 A22 2.07357 -0.00039 0.00000 -0.00738 -0.00780 2.06577 A23 2.09937 -0.00053 0.00000 -0.00767 -0.00811 2.09126 A24 2.00903 -0.00019 0.00000 -0.01063 -0.01136 1.99766 A25 1.79058 0.00009 0.00000 0.01551 0.01527 1.80585 A26 1.73577 0.00214 0.00000 0.01820 0.01842 1.75418 A27 1.60153 0.00012 0.00000 0.02046 0.02061 1.62214 A28 1.79058 0.00009 0.00000 0.01552 0.01527 1.80585 A29 1.60153 0.00012 0.00000 0.02045 0.02061 1.62214 A30 1.73577 0.00214 0.00000 0.01821 0.01842 1.75418 D1 3.07776 0.00000 0.00000 -0.00449 -0.00472 3.07304 D2 0.35743 0.00042 0.00000 -0.01030 -0.01047 0.34695 D3 -0.55464 -0.00256 0.00000 -0.06553 -0.06549 -0.62014 D4 3.00821 -0.00214 0.00000 -0.07134 -0.07125 2.93696 D5 -1.17561 0.00248 0.00000 0.03453 0.03457 -1.14105 D6 -3.07776 0.00000 0.00000 0.00457 0.00472 -3.07304 D7 0.55464 0.00256 0.00000 0.06561 0.06549 0.62014 D8 1.54472 0.00207 0.00000 0.04034 0.04032 1.58504 D9 -0.35743 -0.00042 0.00000 0.01038 0.01047 -0.34695 D10 -3.00821 0.00214 0.00000 0.07142 0.07125 -2.93696 D11 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D12 2.09537 -0.00036 0.00000 0.00044 0.00064 2.09601 D13 -2.16643 -0.00028 0.00000 -0.00423 -0.00416 -2.17059 D14 2.16643 0.00028 0.00000 0.00404 0.00416 2.17059 D15 -2.02139 -0.00008 0.00000 0.00457 0.00480 -2.01659 D16 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D17 -2.09537 0.00036 0.00000 -0.00063 -0.00064 -2.09601 D18 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D19 2.02139 0.00008 0.00000 -0.00476 -0.00480 2.01659 D20 1.17561 -0.00248 0.00000 -0.03444 -0.03457 1.14105 D21 -1.54472 -0.00207 0.00000 -0.04025 -0.04032 -1.58504 D22 -0.55464 -0.00256 0.00000 -0.06553 -0.06549 -0.62014 D23 3.00821 -0.00214 0.00000 -0.07134 -0.07125 2.93696 D24 3.07776 0.00000 0.00000 -0.00449 -0.00472 3.07304 D25 0.35743 0.00042 0.00000 -0.01030 -0.01047 0.34695 D26 0.55464 0.00256 0.00000 0.06561 0.06549 0.62014 D27 -3.07776 0.00000 0.00000 0.00457 0.00472 -3.07304 D28 -3.00821 0.00214 0.00000 0.07142 0.07125 -2.93696 D29 -0.35743 -0.00042 0.00000 0.01038 0.01047 -0.34695 D30 1.17561 -0.00248 0.00000 -0.03444 -0.03457 1.14105 D31 -1.54472 -0.00207 0.00000 -0.04025 -0.04032 -1.58504 D32 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D33 -2.09537 0.00036 0.00000 -0.00063 -0.00064 -2.09601 D34 2.16643 0.00028 0.00000 0.00404 0.00416 2.17059 D35 -2.16643 -0.00028 0.00000 -0.00423 -0.00416 -2.17059 D36 2.02139 0.00008 0.00000 -0.00476 -0.00480 2.01659 D37 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D38 2.09537 -0.00036 0.00000 0.00044 0.00064 2.09601 D39 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D40 -2.02139 -0.00008 0.00000 0.00457 0.00480 -2.01659 D41 -1.17561 0.00248 0.00000 0.03453 0.03457 -1.14105 D42 1.54472 0.00207 0.00000 0.04034 0.04032 1.58504 Item Value Threshold Converged? Maximum Force 0.006678 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.097488 0.001800 NO RMS Displacement 0.021185 0.001200 NO Predicted change in Energy=-9.646265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438062 3.532602 -0.118422 2 6 0 -1.204561 2.380055 -0.063673 3 6 0 -0.654980 1.198908 0.407214 4 6 0 0.811788 0.742017 -1.015967 5 6 0 0.714121 1.782395 -1.925339 6 6 0 1.028706 3.075711 -1.541603 7 1 0 -0.850575 4.428645 -0.543046 8 1 0 -2.053410 2.310081 -0.724637 9 1 0 0.047496 1.655660 -2.763112 10 1 0 1.830876 3.219460 -0.842114 11 1 0 0.890535 3.886298 -2.232417 12 1 0 0.286903 3.700399 0.655977 13 1 0 -1.234788 0.295127 0.387979 14 1 0 0.059323 1.251997 1.207450 15 1 0 1.603296 0.771057 -0.290641 16 1 0 0.506323 -0.247221 -1.301392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385238 0.000000 3 C 2.401973 1.385238 0.000000 4 C 3.186703 2.766893 2.094182 0.000000 5 C 2.766893 2.739405 2.766893 1.385238 0.000000 6 C 2.094182 2.766893 3.186703 2.401973 1.385238 7 H 1.073949 2.133501 3.372307 4.071650 3.370705 8 H 2.114569 1.078107 2.114569 3.279186 3.062575 9 H 3.279186 3.062575 3.279186 2.114569 1.078107 10 H 2.402054 3.244141 3.438448 2.684490 2.117941 11 H 2.521755 3.370705 4.071650 3.372307 2.133501 12 H 1.073976 2.117941 2.684490 3.438448 3.244141 13 H 3.372307 2.133501 1.073949 2.521755 3.370705 14 H 2.684490 2.117941 1.073976 2.402054 3.244141 15 H 3.438448 3.244141 2.402054 1.073976 2.117941 16 H 4.071650 3.370705 2.521755 1.073949 2.133501 6 7 8 9 10 6 C 0.000000 7 H 2.521755 0.000000 8 H 3.279186 2.442970 0.000000 9 H 2.114569 3.663970 2.999575 0.000000 10 H 1.073976 2.956646 3.991046 3.052236 0.000000 11 H 1.073949 2.485877 3.663970 2.442970 1.806061 12 H 2.402054 1.806061 3.052236 3.991046 2.204412 13 H 4.071650 4.254457 2.442970 3.663970 4.411705 14 H 3.438448 3.739418 3.052236 3.991046 3.348137 15 H 2.684490 4.411705 3.991046 3.052236 2.520038 16 H 3.372307 4.927473 3.663970 2.442970 3.739418 11 12 13 14 15 11 H 0.000000 12 H 2.956646 0.000000 13 H 4.927473 3.739418 0.000000 14 H 4.411705 2.520038 1.806061 0.000000 15 H 3.739418 3.348137 2.956646 2.204412 0.000000 16 H 4.254457 4.411705 2.485877 2.956646 1.806061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200986 1.047091 0.183233 2 6 0 0.000000 1.369703 -0.427042 3 6 0 -1.200986 1.047091 0.183233 4 6 0 -1.200986 -1.047091 0.183233 5 6 0 0.000000 -1.369703 -0.427042 6 6 0 1.200986 -1.047091 0.183233 7 1 0 2.127228 1.242938 -0.323804 8 1 0 0.000000 1.499787 -1.497273 9 1 0 0.000000 -1.499787 -1.497273 10 1 0 1.260019 -1.102206 1.254169 11 1 0 2.127228 -1.242938 -0.323804 12 1 0 1.260019 1.102206 1.254169 13 1 0 -2.127228 1.242938 -0.323804 14 1 0 -1.260019 1.102206 1.254169 15 1 0 -1.260019 -1.102206 1.254169 16 1 0 -2.127228 -1.242938 -0.323804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472119 3.8703531 2.4392223 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1591901803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602054719 A.U. after 10 cycles Convg = 0.2189D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004532988 -0.000335690 0.000467511 2 6 0.002418728 0.000408870 0.002813435 3 6 -0.004381664 0.001292321 0.000100821 4 6 0.000408221 -0.000199704 -0.004546725 5 6 0.002848915 0.000274869 0.002396033 6 6 0.000256896 -0.001827716 -0.004180036 7 1 -0.000711084 -0.000043935 0.000180267 8 1 0.000399246 0.000416141 0.002012324 9 1 0.002050384 -0.000098180 0.000410252 10 1 0.000321235 0.000195678 0.000462434 11 1 0.000144759 -0.000310526 -0.000650143 12 1 0.000506089 0.000138097 0.000283073 13 1 -0.000684651 0.000240448 0.000116214 14 1 0.000484789 -0.000091057 0.000334688 15 1 0.000299935 -0.000033476 0.000514048 16 1 0.000171192 -0.000026143 -0.000714197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546725 RMS 0.001605513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004641295 RMS 0.001141287 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00608 0.01423 0.01773 0.02100 0.02764 Eigenvalues --- 0.04129 0.04266 0.05375 0.05525 0.06039 Eigenvalues --- 0.06190 0.06501 0.06699 0.06930 0.07165 Eigenvalues --- 0.07935 0.08192 0.08241 0.08357 0.08598 Eigenvalues --- 0.09852 0.10120 0.14679 0.14715 0.15988 Eigenvalues --- 0.16706 0.19157 0.32266 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36071 0.36367 0.39257 0.39861 0.41394 Eigenvalues --- 0.43160 0.509061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21843 0.21843 0.21534 0.21534 0.21534 D15 D37 D16 D33 D17 1 0.21534 0.21225 0.21225 0.21046 0.21046 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 0.00324 0.00000 0.00608 2 R2 0.00416 0.00000 0.00000 0.01423 3 R3 0.00346 0.00000 -0.00138 0.01773 4 R4 -0.06471 -0.00324 0.00000 0.02100 5 R5 0.00000 0.00000 0.00024 0.02764 6 R6 0.57862 0.00000 0.00000 0.04129 7 R7 -0.00416 0.00000 0.00000 0.04266 8 R8 -0.00346 0.00000 0.00000 0.05375 9 R9 -0.06471 0.00324 0.00000 0.05525 10 R10 -0.00346 0.00000 0.00038 0.06039 11 R11 -0.00416 0.00000 0.00000 0.06190 12 R12 0.06471 -0.00324 0.00000 0.06501 13 R13 0.00000 0.00000 0.00000 0.06699 14 R14 0.00346 0.00000 0.00000 0.06930 15 R15 0.00416 0.00000 -0.00010 0.07165 16 R16 -0.57862 0.00000 0.00000 0.07935 17 A1 -0.04596 -0.01187 0.00000 0.08192 18 A2 -0.02261 0.00988 0.00000 0.08241 19 A3 -0.01956 -0.00133 0.00012 0.08357 20 A4 0.00000 0.00000 0.00000 0.08598 21 A5 -0.01002 0.00531 0.00000 0.09852 22 A6 0.01002 -0.00531 0.00014 0.10120 23 A7 -0.10773 -0.00982 0.00000 0.14679 24 A8 0.04596 0.01187 0.00000 0.14715 25 A9 0.02261 -0.00988 0.00000 0.15988 26 A10 -0.04528 -0.01042 -0.00234 0.16706 27 A11 -0.01050 0.01408 0.00000 0.19157 28 A12 0.01956 0.00133 0.00416 0.32266 29 A13 -0.10773 0.00982 0.00000 0.36030 30 A14 -0.01050 -0.01408 0.00000 0.36030 31 A15 -0.04528 0.01042 0.00000 0.36030 32 A16 0.02261 0.00988 0.00121 0.36031 33 A17 0.04596 -0.01187 0.00000 0.36063 34 A18 0.01956 -0.00133 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01002 0.00531 0.00014 0.36071 37 A21 -0.01002 -0.00531 0.00000 0.36367 38 A22 -0.02261 -0.00988 0.00000 0.39257 39 A23 -0.04596 0.01187 -0.00379 0.39861 40 A24 -0.01956 0.00133 0.00000 0.41394 41 A25 0.10773 0.00982 0.00000 0.43160 42 A26 0.04528 0.01042 -0.00859 0.50906 43 A27 0.01050 -0.01408 0.000001000.00000 44 A28 0.10773 -0.00982 0.000001000.00000 45 A29 0.01050 0.01408 0.000001000.00000 46 A30 0.04528 -0.01042 0.000001000.00000 47 D1 0.16672 -0.08354 0.000001000.00000 48 D2 0.16440 -0.08231 0.000001000.00000 49 D3 -0.01251 -0.09039 0.000001000.00000 50 D4 -0.01484 -0.08915 0.000001000.00000 51 D5 0.05629 -0.09783 0.000001000.00000 52 D6 0.16672 -0.08354 0.000001000.00000 53 D7 -0.01251 -0.09039 0.000001000.00000 54 D8 0.05396 -0.09660 0.000001000.00000 55 D9 0.16440 -0.08231 0.000001000.00000 56 D10 -0.01484 -0.08915 0.000001000.00000 57 D11 0.00000 0.20248 0.000001000.00000 58 D12 -0.00088 0.21046 0.000001000.00000 59 D13 0.01021 0.20737 0.000001000.00000 60 D14 -0.01021 0.20737 0.000001000.00000 61 D15 -0.01109 0.21534 0.000001000.00000 62 D16 0.00000 0.21225 0.000001000.00000 63 D17 0.00088 0.21046 0.000001000.00000 64 D18 0.00000 0.21843 0.000001000.00000 65 D19 0.01109 0.21534 0.000001000.00000 66 D20 -0.05629 -0.09783 0.000001000.00000 67 D21 -0.05396 -0.09660 0.000001000.00000 68 D22 0.01251 -0.09039 0.000001000.00000 69 D23 0.01484 -0.08915 0.000001000.00000 70 D24 -0.16672 -0.08354 0.000001000.00000 71 D25 -0.16440 -0.08231 0.000001000.00000 72 D26 0.01251 -0.09039 0.000001000.00000 73 D27 -0.16672 -0.08354 0.000001000.00000 74 D28 0.01484 -0.08915 0.000001000.00000 75 D29 -0.16440 -0.08231 0.000001000.00000 76 D30 0.05629 -0.09783 0.000001000.00000 77 D31 0.05396 -0.09660 0.000001000.00000 78 D32 0.00000 0.20248 0.000001000.00000 79 D33 -0.00088 0.21046 0.000001000.00000 80 D34 0.01021 0.20737 0.000001000.00000 81 D35 -0.01021 0.20737 0.000001000.00000 82 D36 -0.01109 0.21534 0.000001000.00000 83 D37 0.00000 0.21225 0.000001000.00000 84 D38 0.00088 0.21046 0.000001000.00000 85 D39 0.00000 0.21843 0.000001000.00000 86 D40 0.01109 0.21534 0.000001000.00000 87 D41 -0.05629 -0.09783 0.000001000.00000 88 D42 -0.05396 -0.09660 0.000001000.00000 RFO step: Lambda0=6.080536340D-03 Lambda=-3.81949941D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01098277 RMS(Int)= 0.00008189 Iteration 2 RMS(Cart)= 0.00009221 RMS(Int)= 0.00002360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002360 ClnCor: largest displacement from symmetrization is 4.84D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61772 -0.00178 0.00000 -0.00149 -0.00122 2.61650 R2 2.02947 0.00017 0.00000 0.00074 0.00074 2.03021 R3 2.02952 0.00057 0.00000 0.00213 0.00008 2.02960 R4 2.61772 -0.00178 0.00000 -0.00145 -0.00122 2.61650 R5 2.03733 -0.00158 0.00000 -0.00175 -0.00175 2.03558 R6 3.95743 0.00464 0.00000 -0.00079 -0.00108 3.95635 R7 2.02947 0.00017 0.00000 0.00074 0.00074 2.03021 R8 2.02952 0.00057 0.00000 0.00213 0.00008 2.02960 R9 2.61772 -0.00178 0.00000 -0.00149 -0.00122 2.61650 R10 2.02952 0.00057 0.00000 0.00213 0.00008 2.02960 R11 2.02947 0.00017 0.00000 0.00074 0.00074 2.03021 R12 2.61772 -0.00178 0.00000 -0.00145 -0.00122 2.61650 R13 2.03733 -0.00158 0.00000 -0.00175 -0.00175 2.03558 R14 2.02952 0.00057 0.00000 0.00213 0.00008 2.02960 R15 2.02947 0.00017 0.00000 0.00074 0.00074 2.03021 R16 3.95743 0.00464 0.00000 -0.00079 -0.00108 3.95635 A1 2.09126 -0.00055 0.00000 -0.00546 -0.00544 2.08581 A2 2.06577 0.00021 0.00000 0.00072 0.00192 2.06769 A3 1.99766 0.00015 0.00000 -0.00151 -0.00338 1.99428 A4 2.09826 0.00242 0.00000 0.00336 0.00257 2.10083 A5 2.05493 -0.00123 0.00000 -0.00092 -0.00048 2.05445 A6 2.05493 -0.00123 0.00000 -0.00086 -0.00048 2.05445 A7 1.80585 0.00023 0.00000 0.00704 0.00696 1.81281 A8 2.09126 -0.00055 0.00000 -0.00560 -0.00544 2.08581 A9 2.06577 0.00021 0.00000 0.00084 0.00192 2.06769 A10 1.75418 0.00124 0.00000 0.00713 0.00743 1.76162 A11 1.62214 -0.00114 0.00000 -0.00240 -0.00167 1.62046 A12 1.99766 0.00015 0.00000 -0.00153 -0.00338 1.99428 A13 1.80585 0.00023 0.00000 0.00693 0.00696 1.81281 A14 1.62214 -0.00114 0.00000 -0.00224 -0.00167 1.62046 A15 1.75418 0.00124 0.00000 0.00701 0.00743 1.76162 A16 2.06577 0.00021 0.00000 0.00072 0.00192 2.06769 A17 2.09126 -0.00055 0.00000 -0.00546 -0.00544 2.08581 A18 1.99766 0.00015 0.00000 -0.00151 -0.00338 1.99428 A19 2.09826 0.00242 0.00000 0.00336 0.00257 2.10083 A20 2.05493 -0.00123 0.00000 -0.00092 -0.00048 2.05445 A21 2.05493 -0.00123 0.00000 -0.00086 -0.00048 2.05445 A22 2.06577 0.00021 0.00000 0.00084 0.00192 2.06769 A23 2.09126 -0.00055 0.00000 -0.00560 -0.00544 2.08581 A24 1.99766 0.00015 0.00000 -0.00153 -0.00338 1.99428 A25 1.80585 0.00023 0.00000 0.00693 0.00696 1.81281 A26 1.75418 0.00124 0.00000 0.00701 0.00743 1.76162 A27 1.62214 -0.00114 0.00000 -0.00224 -0.00167 1.62046 A28 1.80585 0.00023 0.00000 0.00704 0.00696 1.81281 A29 1.62214 -0.00114 0.00000 -0.00240 -0.00167 1.62046 A30 1.75418 0.00124 0.00000 0.00713 0.00743 1.76162 D1 3.07304 -0.00030 0.00000 -0.00432 -0.00402 3.06902 D2 0.34695 0.00009 0.00000 -0.00824 -0.00817 0.33879 D3 -0.62014 -0.00061 0.00000 -0.01706 -0.01842 -0.63856 D4 2.93696 -0.00022 0.00000 -0.02098 -0.02257 2.91439 D5 -1.14105 0.00175 0.00000 0.01651 0.01557 -1.12547 D6 -3.07304 0.00030 0.00000 0.00531 0.00402 -3.06902 D7 0.62014 0.00061 0.00000 0.01814 0.01842 0.63856 D8 1.58504 0.00136 0.00000 0.02042 0.01972 1.60476 D9 -0.34695 -0.00009 0.00000 0.00922 0.00817 -0.33879 D10 -2.93696 0.00022 0.00000 0.02205 0.02257 -2.91439 D11 0.00000 0.00000 0.00000 -0.00121 0.00000 0.00000 D12 2.09601 -0.00008 0.00000 0.00023 0.00288 2.09889 D13 -2.17059 -0.00001 0.00000 -0.00082 0.00010 -2.17050 D14 2.17059 0.00001 0.00000 -0.00166 -0.00010 2.17050 D15 -2.01659 -0.00008 0.00000 -0.00022 0.00278 -2.01380 D16 0.00000 0.00000 0.00000 -0.00127 0.00000 0.00000 D17 -2.09601 0.00008 0.00000 -0.00274 -0.00288 -2.09889 D18 0.00000 0.00000 0.00000 -0.00131 0.00000 0.00000 D19 2.01659 0.00008 0.00000 -0.00235 -0.00278 2.01380 D20 1.14105 -0.00175 0.00000 -0.01534 -0.01557 1.12547 D21 -1.58504 -0.00136 0.00000 -0.01926 -0.01972 -1.60476 D22 -0.62014 -0.00061 0.00000 -0.01706 -0.01842 -0.63856 D23 2.93696 -0.00022 0.00000 -0.02098 -0.02257 2.91439 D24 3.07304 -0.00030 0.00000 -0.00432 -0.00402 3.06902 D25 0.34695 0.00009 0.00000 -0.00824 -0.00817 0.33879 D26 0.62014 0.00061 0.00000 0.01814 0.01842 0.63856 D27 -3.07304 0.00030 0.00000 0.00531 0.00402 -3.06902 D28 -2.93696 0.00022 0.00000 0.02205 0.02257 -2.91439 D29 -0.34695 -0.00009 0.00000 0.00922 0.00817 -0.33879 D30 1.14105 -0.00175 0.00000 -0.01534 -0.01557 1.12547 D31 -1.58504 -0.00136 0.00000 -0.01926 -0.01972 -1.60476 D32 0.00000 0.00000 0.00000 -0.00121 0.00000 0.00000 D33 -2.09601 0.00008 0.00000 -0.00274 -0.00288 -2.09889 D34 2.17059 0.00001 0.00000 -0.00166 -0.00010 2.17050 D35 -2.17059 -0.00001 0.00000 -0.00082 0.00010 -2.17050 D36 2.01659 0.00008 0.00000 -0.00235 -0.00278 2.01380 D37 0.00000 0.00000 0.00000 -0.00127 0.00000 0.00000 D38 2.09601 -0.00008 0.00000 0.00023 0.00288 2.09889 D39 0.00000 0.00000 0.00000 -0.00131 0.00000 0.00000 D40 -2.01659 -0.00008 0.00000 -0.00022 0.00278 -2.01380 D41 -1.14105 0.00175 0.00000 0.01651 0.01557 -1.12547 D42 1.58504 0.00136 0.00000 0.02042 0.01972 1.60476 Item Value Threshold Converged? Maximum Force 0.004641 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.053508 0.001800 NO RMS Displacement 0.010968 0.001200 NO Predicted change in Energy=-1.868574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438440 3.532778 -0.119288 2 6 0 -1.206407 2.382576 -0.053242 3 6 0 -0.655417 1.198449 0.406491 4 6 0 0.810952 0.741682 -1.016302 5 6 0 0.724787 1.781019 -1.927047 6 6 0 1.027929 3.076012 -1.542081 7 1 0 -0.859646 4.426819 -0.540578 8 1 0 -2.067588 2.317617 -0.697032 9 1 0 0.075811 1.649959 -2.776737 10 1 0 1.829337 3.228128 -0.843424 11 1 0 0.892155 3.881142 -2.240322 12 1 0 0.288276 3.708160 0.651842 13 1 0 -1.243293 0.299389 0.389075 14 1 0 0.059149 1.243106 1.207066 15 1 0 1.600209 0.763074 -0.288200 16 1 0 0.508509 -0.246288 -1.310669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384594 0.000000 3 C 2.402627 1.384594 0.000000 4 C 3.186821 2.773040 2.093613 0.000000 5 C 2.773040 2.757268 2.773040 1.384594 0.000000 6 C 2.093613 2.773040 3.186821 2.402627 1.384594 7 H 1.074341 2.129946 3.370612 4.073996 3.381270 8 H 2.112943 1.077181 2.112943 3.297195 3.098102 9 H 3.297195 3.098102 3.297195 2.112943 1.077181 10 H 2.400000 3.248859 3.443238 2.692472 2.118583 11 H 2.527969 3.381270 4.073996 3.370612 2.129946 12 H 1.074019 2.118583 2.692472 3.443238 3.248859 13 H 3.370612 2.129946 1.074341 2.527969 3.381270 14 H 2.692472 2.118583 1.074019 2.400000 3.248859 15 H 3.443238 3.248859 2.400000 1.074019 2.118583 16 H 4.073996 3.381270 2.527969 1.074341 2.129946 6 7 8 9 10 6 C 0.000000 7 H 2.527969 0.000000 8 H 3.297195 2.435639 0.000000 9 H 2.112943 3.685979 3.060245 0.000000 10 H 1.074019 2.959596 4.004558 3.050110 0.000000 11 H 1.074341 2.501141 3.685979 2.435639 1.804456 12 H 2.400000 1.804456 3.050110 4.004558 2.200254 13 H 4.073996 4.248190 2.435639 3.685979 4.420137 14 H 3.443238 3.746261 3.050110 4.004558 3.358330 15 H 2.692472 4.420137 4.004558 3.050110 2.537176 16 H 3.370612 4.929789 3.685979 2.435639 3.746261 11 12 13 14 15 11 H 0.000000 12 H 2.959596 0.000000 13 H 4.929789 3.746261 0.000000 14 H 4.420137 2.537176 1.804456 0.000000 15 H 3.746261 3.358330 2.959596 2.200254 0.000000 16 H 4.248190 4.420137 2.501141 2.959596 1.804456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201313 1.046806 0.181292 2 6 0 0.000000 1.378634 -0.421897 3 6 0 -1.201313 1.046806 0.181292 4 6 0 -1.201313 -1.046806 0.181292 5 6 0 0.000000 -1.378634 -0.421897 6 6 0 1.201313 -1.046806 0.181292 7 1 0 2.124095 1.250570 -0.329750 8 1 0 0.000000 1.530123 -1.488373 9 1 0 0.000000 -1.530123 -1.488373 10 1 0 1.268588 -1.100127 1.251875 11 1 0 2.124095 -1.250570 -0.329750 12 1 0 1.268588 1.100127 1.251875 13 1 0 -2.124095 1.250570 -0.329750 14 1 0 -1.268588 1.100127 1.251875 15 1 0 -1.268588 -1.100127 1.251875 16 1 0 -2.124095 -1.250570 -0.329750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524650 3.8525213 2.4289601 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9900651366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602312673 A.U. after 9 cycles Convg = 0.6305D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004412694 0.001273258 0.000967177 2 6 0.002842828 0.000040167 0.001351502 3 6 -0.004525924 0.000055081 0.001241557 4 6 0.001113322 -0.001701516 -0.004230111 5 6 0.001352525 0.000504389 0.002797518 6 6 0.001226552 -0.000483339 -0.004504490 7 1 -0.000290082 -0.000048544 0.000005395 8 1 0.000260788 0.000207644 0.001029509 9 1 0.001048442 -0.000037706 0.000265261 10 1 -0.000006421 -0.000021230 0.000855351 11 1 -0.000015176 -0.000134176 -0.000261342 12 1 0.000807658 -0.000274811 0.000065464 13 1 -0.000276619 0.000096301 -0.000027230 14 1 0.000845296 0.000130116 -0.000025741 15 1 0.000031217 0.000383697 0.000764147 16 1 -0.000001712 0.000010669 -0.000293967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004525924 RMS 0.001538061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003390021 RMS 0.000824898 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00605 0.01410 0.01594 0.02095 0.03498 Eigenvalues --- 0.04110 0.04264 0.05378 0.05517 0.06057 Eigenvalues --- 0.06185 0.06513 0.06735 0.06936 0.07161 Eigenvalues --- 0.07914 0.08210 0.08266 0.08419 0.08634 Eigenvalues --- 0.09920 0.10161 0.14708 0.14744 0.16081 Eigenvalues --- 0.16566 0.19223 0.31234 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.39171 0.39291 0.41423 Eigenvalues --- 0.43136 0.494991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21837 0.21837 0.21523 0.21523 0.21523 D40 D37 D16 D17 D33 1 0.21523 0.21208 0.21208 0.21069 0.21069 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00318 0.00000 0.00605 2 R2 0.00416 0.00000 0.00000 0.01410 3 R3 0.00346 0.00000 0.00157 0.01594 4 R4 -0.06461 -0.00318 0.00000 0.02095 5 R5 0.00000 0.00000 -0.00037 0.03498 6 R6 0.57906 0.00000 0.00000 0.04110 7 R7 -0.00416 0.00000 0.00000 0.04264 8 R8 -0.00346 0.00000 0.00000 0.05378 9 R9 -0.06461 0.00318 0.00000 0.05517 10 R10 -0.00346 0.00000 -0.00002 0.06057 11 R11 -0.00416 0.00000 0.00000 0.06185 12 R12 0.06461 -0.00318 0.00000 0.06513 13 R13 0.00000 0.00000 0.00000 0.06735 14 R14 0.00346 0.00000 0.00000 0.06936 15 R15 0.00416 0.00000 0.00023 0.07161 16 R16 -0.57906 0.00000 0.00000 0.07914 17 A1 -0.04722 -0.01160 0.00000 0.08210 18 A2 -0.02325 0.00969 0.00000 0.08266 19 A3 -0.02004 -0.00129 0.00020 0.08419 20 A4 0.00000 0.00000 0.00000 0.08634 21 A5 -0.00981 0.00525 0.00000 0.09920 22 A6 0.00981 -0.00525 0.00024 0.10161 23 A7 -0.10788 -0.00953 0.00000 0.14708 24 A8 0.04722 0.01160 0.00000 0.14744 25 A9 0.02325 -0.00969 0.00000 0.16081 26 A10 -0.04589 -0.01034 -0.00082 0.16566 27 A11 -0.01003 0.01402 0.00000 0.19223 28 A12 0.02004 0.00129 0.00477 0.31234 29 A13 -0.10788 0.00953 0.00111 0.36024 30 A14 -0.01003 -0.01402 0.00000 0.36030 31 A15 -0.04589 0.01034 0.00000 0.36030 32 A16 0.02325 0.00969 0.00000 0.36030 33 A17 0.04722 -0.01160 0.00000 0.36063 34 A18 0.02004 -0.00129 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00981 0.00525 0.00012 0.36068 37 A21 -0.00981 -0.00525 0.00000 0.36367 38 A22 -0.02325 -0.00969 -0.00339 0.39171 39 A23 -0.04722 0.01160 0.00000 0.39291 40 A24 -0.02004 0.00129 0.00000 0.41423 41 A25 0.10788 0.00953 0.00000 0.43136 42 A26 0.04589 0.01034 -0.00458 0.49499 43 A27 0.01003 -0.01402 0.000001000.00000 44 A28 0.10788 -0.00953 0.000001000.00000 45 A29 0.01003 0.01402 0.000001000.00000 46 A30 0.04589 -0.01034 0.000001000.00000 47 D1 0.16606 -0.08362 0.000001000.00000 48 D2 0.16381 -0.08242 0.000001000.00000 49 D3 -0.01268 -0.09007 0.000001000.00000 50 D4 -0.01492 -0.08886 0.000001000.00000 51 D5 0.05579 -0.09759 0.000001000.00000 52 D6 0.16606 -0.08362 0.000001000.00000 53 D7 -0.01268 -0.09007 0.000001000.00000 54 D8 0.05355 -0.09639 0.000001000.00000 55 D9 0.16381 -0.08242 0.000001000.00000 56 D10 -0.01492 -0.08886 0.000001000.00000 57 D11 0.00000 0.20301 0.000001000.00000 58 D12 -0.00050 0.21069 0.000001000.00000 59 D13 0.01101 0.20755 0.000001000.00000 60 D14 -0.01101 0.20755 0.000001000.00000 61 D15 -0.01151 0.21523 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00050 0.21069 0.000001000.00000 64 D18 0.00000 0.21837 0.000001000.00000 65 D19 0.01151 0.21523 0.000001000.00000 66 D20 -0.05579 -0.09759 0.000001000.00000 67 D21 -0.05355 -0.09639 0.000001000.00000 68 D22 0.01268 -0.09007 0.000001000.00000 69 D23 0.01492 -0.08886 0.000001000.00000 70 D24 -0.16606 -0.08362 0.000001000.00000 71 D25 -0.16381 -0.08242 0.000001000.00000 72 D26 0.01268 -0.09007 0.000001000.00000 73 D27 -0.16606 -0.08362 0.000001000.00000 74 D28 0.01492 -0.08886 0.000001000.00000 75 D29 -0.16381 -0.08242 0.000001000.00000 76 D30 0.05579 -0.09759 0.000001000.00000 77 D31 0.05355 -0.09639 0.000001000.00000 78 D32 0.00000 0.20301 0.000001000.00000 79 D33 -0.00050 0.21069 0.000001000.00000 80 D34 0.01101 0.20755 0.000001000.00000 81 D35 -0.01101 0.20755 0.000001000.00000 82 D36 -0.01151 0.21523 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00050 0.21069 0.000001000.00000 85 D39 0.00000 0.21837 0.000001000.00000 86 D40 0.01151 0.21523 0.000001000.00000 87 D41 -0.05579 -0.09759 0.000001000.00000 88 D42 -0.05355 -0.09639 0.000001000.00000 RFO step: Lambda0=6.054025484D-03 Lambda=-3.10095001D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01249221 RMS(Int)= 0.00012789 Iteration 2 RMS(Cart)= 0.00011789 RMS(Int)= 0.00002546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002546 ClnCor: largest displacement from symmetrization is 5.06D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61650 -0.00061 0.00000 0.00036 0.00008 2.61658 R2 2.03021 0.00007 0.00000 0.00058 0.00058 2.03079 R3 2.02960 0.00055 0.00000 0.00154 0.00368 2.03328 R4 2.61650 -0.00061 0.00000 0.00032 0.00008 2.61658 R5 2.03558 -0.00084 0.00000 -0.00060 -0.00060 2.03498 R6 3.95635 0.00339 0.00000 0.00734 0.00763 3.96399 R7 2.03021 0.00007 0.00000 0.00058 0.00058 2.03079 R8 2.02960 0.00055 0.00000 0.00154 0.00368 2.03328 R9 2.61650 -0.00061 0.00000 0.00036 0.00008 2.61658 R10 2.02960 0.00055 0.00000 0.00154 0.00368 2.03328 R11 2.03021 0.00007 0.00000 0.00058 0.00058 2.03079 R12 2.61650 -0.00061 0.00000 0.00032 0.00008 2.61658 R13 2.03558 -0.00084 0.00000 -0.00060 -0.00060 2.03498 R14 2.02960 0.00055 0.00000 0.00154 0.00368 2.03328 R15 2.03021 0.00007 0.00000 0.00058 0.00058 2.03079 R16 3.95635 0.00339 0.00000 0.00734 0.00763 3.96399 A1 2.08581 -0.00012 0.00000 -0.00155 -0.00162 2.08419 A2 2.06769 0.00009 0.00000 0.00140 0.00013 2.06783 A3 1.99428 0.00018 0.00000 -0.00026 0.00168 1.99596 A4 2.10083 0.00254 0.00000 0.01233 0.01302 2.11385 A5 2.05445 -0.00123 0.00000 -0.00197 -0.00251 2.05194 A6 2.05445 -0.00123 0.00000 -0.00203 -0.00251 2.05194 A7 1.81281 -0.00019 0.00000 0.00125 0.00124 1.81405 A8 2.08581 -0.00012 0.00000 -0.00141 -0.00162 2.08419 A9 2.06769 0.00009 0.00000 0.00128 0.00013 2.06783 A10 1.76162 0.00077 0.00000 0.00522 0.00497 1.76659 A11 1.62046 -0.00085 0.00000 -0.00598 -0.00670 1.61376 A12 1.99428 0.00018 0.00000 -0.00025 0.00168 1.99596 A13 1.81281 -0.00019 0.00000 0.00136 0.00124 1.81405 A14 1.62046 -0.00085 0.00000 -0.00616 -0.00670 1.61376 A15 1.76162 0.00077 0.00000 0.00535 0.00497 1.76659 A16 2.06769 0.00009 0.00000 0.00140 0.00013 2.06783 A17 2.08581 -0.00012 0.00000 -0.00155 -0.00162 2.08419 A18 1.99428 0.00018 0.00000 -0.00026 0.00168 1.99596 A19 2.10083 0.00254 0.00000 0.01233 0.01302 2.11385 A20 2.05445 -0.00123 0.00000 -0.00197 -0.00251 2.05194 A21 2.05445 -0.00123 0.00000 -0.00203 -0.00251 2.05194 A22 2.06769 0.00009 0.00000 0.00128 0.00013 2.06783 A23 2.08581 -0.00012 0.00000 -0.00141 -0.00162 2.08419 A24 1.99428 0.00018 0.00000 -0.00025 0.00168 1.99596 A25 1.81281 -0.00019 0.00000 0.00136 0.00124 1.81405 A26 1.76162 0.00077 0.00000 0.00535 0.00497 1.76659 A27 1.62046 -0.00085 0.00000 -0.00616 -0.00670 1.61376 A28 1.81281 -0.00019 0.00000 0.00125 0.00124 1.81405 A29 1.62046 -0.00085 0.00000 -0.00598 -0.00670 1.61376 A30 1.76162 0.00077 0.00000 0.00522 0.00497 1.76659 D1 3.06902 -0.00025 0.00000 -0.00323 -0.00360 3.06542 D2 0.33879 -0.00014 0.00000 -0.02484 -0.02495 0.31384 D3 -0.63856 0.00009 0.00000 -0.00409 -0.00269 -0.64125 D4 2.91439 0.00020 0.00000 -0.02571 -0.02404 2.89035 D5 -1.12547 0.00101 0.00000 0.00889 0.00989 -1.11558 D6 -3.06902 0.00025 0.00000 0.00218 0.00360 -3.06542 D7 0.63856 -0.00009 0.00000 0.00297 0.00269 0.64125 D8 1.60476 0.00091 0.00000 0.03052 0.03124 1.63600 D9 -0.33879 0.00014 0.00000 0.02382 0.02495 -0.31384 D10 -2.91439 -0.00020 0.00000 0.02460 0.02404 -2.89035 D11 0.00000 0.00000 0.00000 0.00127 0.00000 0.00000 D12 2.09889 -0.00021 0.00000 0.00108 -0.00172 2.09717 D13 -2.17050 -0.00012 0.00000 0.00013 -0.00087 -2.17137 D14 2.17050 0.00012 0.00000 0.00246 0.00087 2.17137 D15 -2.01380 -0.00009 0.00000 0.00227 -0.00085 -2.01465 D16 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 D17 -2.09889 0.00021 0.00000 0.00155 0.00172 -2.09717 D18 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D19 2.01380 0.00009 0.00000 0.00041 0.00085 2.01465 D20 1.12547 -0.00101 0.00000 -0.01011 -0.00989 1.11558 D21 -1.60476 -0.00091 0.00000 -0.03173 -0.03124 -1.63600 D22 -0.63856 0.00009 0.00000 -0.00409 -0.00269 -0.64125 D23 2.91439 0.00020 0.00000 -0.02571 -0.02404 2.89035 D24 3.06902 -0.00025 0.00000 -0.00323 -0.00360 3.06542 D25 0.33879 -0.00014 0.00000 -0.02484 -0.02495 0.31384 D26 0.63856 -0.00009 0.00000 0.00297 0.00269 0.64125 D27 -3.06902 0.00025 0.00000 0.00218 0.00360 -3.06542 D28 -2.91439 -0.00020 0.00000 0.02460 0.02404 -2.89035 D29 -0.33879 0.00014 0.00000 0.02382 0.02495 -0.31384 D30 1.12547 -0.00101 0.00000 -0.01011 -0.00989 1.11558 D31 -1.60476 -0.00091 0.00000 -0.03173 -0.03124 -1.63600 D32 0.00000 0.00000 0.00000 0.00127 0.00000 0.00000 D33 -2.09889 0.00021 0.00000 0.00155 0.00172 -2.09717 D34 2.17050 0.00012 0.00000 0.00246 0.00087 2.17137 D35 -2.17050 -0.00012 0.00000 0.00013 -0.00087 -2.17137 D36 2.01380 0.00009 0.00000 0.00041 0.00085 2.01465 D37 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 D38 2.09889 -0.00021 0.00000 0.00108 -0.00172 2.09717 D39 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D40 -2.01380 -0.00009 0.00000 0.00227 -0.00085 -2.01465 D41 -1.12547 0.00101 0.00000 0.00889 0.00989 -1.11558 D42 1.60476 0.00091 0.00000 0.03052 0.03124 1.63600 Item Value Threshold Converged? Maximum Force 0.003390 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.059806 0.001800 NO RMS Displacement 0.012470 0.001200 NO Predicted change in Energy=-1.506412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441054 3.537375 -0.120485 2 6 0 -1.203607 2.384081 -0.045404 3 6 0 -0.658842 1.194317 0.407260 4 6 0 0.810356 0.736669 -1.018279 5 6 0 0.732760 1.780912 -1.924230 6 6 0 1.028144 3.079727 -1.546024 7 1 0 -0.870807 4.427787 -0.541616 8 1 0 -2.081625 2.325875 -0.666160 9 1 0 0.107459 1.643987 -2.790192 10 1 0 1.826494 3.240319 -0.842780 11 1 0 0.891252 3.878914 -2.251314 12 1 0 0.292561 3.718132 0.645569 13 1 0 -1.254483 0.300047 0.388107 14 1 0 0.061366 1.230834 1.205803 15 1 0 1.595298 0.753021 -0.282547 16 1 0 0.507577 -0.248826 -1.321591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384634 0.000000 3 C 2.411611 1.384634 0.000000 4 C 3.196249 2.777858 2.097652 0.000000 5 C 2.777858 2.764655 2.777858 1.384634 0.000000 6 C 2.097652 2.777858 3.196249 2.411611 1.384634 7 H 1.074650 2.129253 3.376481 4.083854 3.389543 8 H 2.111153 1.076866 2.111153 3.318601 3.130573 9 H 3.318601 3.130573 3.318601 2.111153 1.076866 10 H 2.398275 3.248148 3.453349 2.707693 2.120296 11 H 2.536162 3.389543 4.083854 3.376481 2.129253 12 H 1.075966 2.120296 2.707693 3.453349 3.248148 13 H 3.376481 2.129253 1.074650 2.536162 3.389543 14 H 2.707693 2.120296 1.075966 2.398275 3.248148 15 H 3.453349 3.248148 2.398275 1.075966 2.120296 16 H 4.083854 3.389543 2.536162 1.074650 2.129253 6 7 8 9 10 6 C 0.000000 7 H 2.536162 0.000000 8 H 3.318601 2.428914 0.000000 9 H 2.111153 3.709803 3.125471 0.000000 10 H 1.075966 2.962468 4.017561 3.048896 0.000000 11 H 1.074650 2.515787 3.709803 2.428914 1.807331 12 H 2.398275 1.807331 3.048896 4.017561 2.190077 13 H 4.083854 4.248509 2.428914 3.709803 4.433136 14 H 3.453349 3.760709 3.048896 4.017561 3.369036 15 H 2.707693 4.433136 4.017561 3.048896 2.560071 16 H 3.376481 4.937510 3.709803 2.428914 3.760709 11 12 13 14 15 11 H 0.000000 12 H 2.962468 0.000000 13 H 4.937510 3.760709 0.000000 14 H 4.433136 2.560071 1.807331 0.000000 15 H 3.760709 3.369036 2.962468 2.190077 0.000000 16 H 4.248509 4.433136 2.515787 2.962468 1.807331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205805 1.048826 0.178464 2 6 0 0.000000 1.382328 -0.414851 3 6 0 -1.205805 1.048826 0.178464 4 6 0 -1.205805 -1.048826 0.178464 5 6 0 0.000000 -1.382328 -0.414851 6 6 0 1.205805 -1.048826 0.178464 7 1 0 2.124254 1.257893 -0.338852 8 1 0 0.000000 1.562735 -1.476497 9 1 0 0.000000 -1.562735 -1.476497 10 1 0 1.280036 -1.095039 1.250871 11 1 0 2.124254 -1.257893 -0.338852 12 1 0 1.280036 1.095039 1.250871 13 1 0 -2.124254 1.257893 -0.338852 14 1 0 -1.280036 1.095039 1.250871 15 1 0 -1.280036 -1.095039 1.250871 16 1 0 -2.124254 -1.257893 -0.338852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364166 3.8398284 2.4136521 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6360721887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602498757 A.U. after 9 cycles Convg = 0.7769D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002621897 0.000157626 0.002601046 2 6 0.000601753 0.000261294 0.001408411 3 6 -0.002503984 0.001426179 0.002315320 4 6 0.002592706 -0.000161415 -0.002629915 5 6 0.001431977 0.000002684 0.000602858 6 6 0.002474793 -0.001429968 -0.002344189 7 1 -0.000091933 -0.000241127 0.000231238 8 1 0.000686356 -0.000112501 -0.000216236 9 1 -0.000227275 0.000172090 0.000670246 10 1 -0.001160696 -0.000066527 -0.000151898 11 1 0.000144704 -0.000314838 0.000001633 12 1 -0.000186844 -0.000369877 -0.001096811 13 1 -0.000038980 0.000328561 0.000102923 14 1 -0.000162241 -0.000105191 -0.001156429 15 1 -0.001136094 0.000198160 -0.000211515 16 1 0.000197656 0.000254850 -0.000126682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629915 RMS 0.001177273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003082355 RMS 0.000632157 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00605 0.01405 0.01678 0.02074 0.03584 Eigenvalues --- 0.04109 0.04214 0.05365 0.05524 0.06028 Eigenvalues --- 0.06211 0.06507 0.06747 0.06932 0.07153 Eigenvalues --- 0.07895 0.08210 0.08282 0.08345 0.08673 Eigenvalues --- 0.09937 0.10207 0.14850 0.14881 0.16087 Eigenvalues --- 0.16563 0.19306 0.29770 0.36030 0.36030 Eigenvalues --- 0.36030 0.36044 0.36063 0.36063 0.36063 Eigenvalues --- 0.36104 0.36367 0.38655 0.39302 0.41475 Eigenvalues --- 0.43139 0.483191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21834 0.21834 0.21515 0.21515 0.21515 D36 D16 D37 D17 D33 1 0.21515 0.21196 0.21196 0.21072 0.21072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.00311 0.00000 0.00605 2 R2 0.00416 0.00000 0.00000 0.01405 3 R3 0.00346 0.00000 -0.00090 0.01678 4 R4 -0.06450 -0.00311 0.00000 0.02074 5 R5 0.00000 0.00000 0.00010 0.03584 6 R6 0.57966 0.00000 0.00000 0.04109 7 R7 -0.00416 0.00000 0.00000 0.04214 8 R8 -0.00346 0.00000 0.00000 0.05365 9 R9 -0.06450 0.00311 0.00000 0.05524 10 R10 -0.00346 0.00000 0.00036 0.06028 11 R11 -0.00416 0.00000 0.00000 0.06211 12 R12 0.06450 -0.00311 0.00000 0.06507 13 R13 0.00000 0.00000 0.00000 0.06747 14 R14 0.00346 0.00000 0.00000 0.06932 15 R15 0.00416 0.00000 -0.00027 0.07153 16 R16 -0.57966 0.00000 0.00000 0.07895 17 A1 -0.04768 -0.01148 0.00000 0.08210 18 A2 -0.02289 0.00973 0.00000 0.08282 19 A3 -0.01994 -0.00126 0.00054 0.08345 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00971 0.00493 0.00000 0.09937 22 A6 0.00971 -0.00493 0.00073 0.10207 23 A7 -0.10801 -0.00923 0.00000 0.14850 24 A8 0.04768 0.01148 0.00000 0.14881 25 A9 0.02289 -0.00973 0.00000 0.16087 26 A10 -0.04648 -0.01035 0.00267 0.16563 27 A11 -0.00948 0.01402 0.00000 0.19306 28 A12 0.01994 0.00126 0.00209 0.29770 29 A13 -0.10801 0.00923 0.00000 0.36030 30 A14 -0.00948 -0.01402 0.00000 0.36030 31 A15 -0.04648 0.01035 0.00000 0.36030 32 A16 0.02289 0.00973 -0.00109 0.36044 33 A17 0.04768 -0.01148 0.00000 0.36063 34 A18 0.01994 -0.00126 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00971 0.00493 -0.00160 0.36104 37 A21 -0.00971 -0.00493 0.00000 0.36367 38 A22 -0.02289 -0.00973 -0.00112 0.38655 39 A23 -0.04768 0.01148 0.00000 0.39302 40 A24 -0.01994 0.00126 0.00000 0.41475 41 A25 0.10801 0.00923 0.00000 0.43139 42 A26 0.04648 0.01035 -0.00410 0.48319 43 A27 0.00948 -0.01402 0.000001000.00000 44 A28 0.10801 -0.00923 0.000001000.00000 45 A29 0.00948 0.01402 0.000001000.00000 46 A30 0.04648 -0.01035 0.000001000.00000 47 D1 0.16559 -0.08378 0.000001000.00000 48 D2 0.16351 -0.08273 0.000001000.00000 49 D3 -0.01308 -0.08986 0.000001000.00000 50 D4 -0.01516 -0.08880 0.000001000.00000 51 D5 0.05476 -0.09758 0.000001000.00000 52 D6 0.16559 -0.08378 0.000001000.00000 53 D7 -0.01308 -0.08986 0.000001000.00000 54 D8 0.05267 -0.09653 0.000001000.00000 55 D9 0.16351 -0.08273 0.000001000.00000 56 D10 -0.01516 -0.08880 0.000001000.00000 57 D11 0.00000 0.20310 0.000001000.00000 58 D12 0.00010 0.21072 0.000001000.00000 59 D13 0.01175 0.20753 0.000001000.00000 60 D14 -0.01175 0.20753 0.000001000.00000 61 D15 -0.01165 0.21515 0.000001000.00000 62 D16 0.00000 0.21196 0.000001000.00000 63 D17 -0.00010 0.21072 0.000001000.00000 64 D18 0.00000 0.21834 0.000001000.00000 65 D19 0.01165 0.21515 0.000001000.00000 66 D20 -0.05476 -0.09758 0.000001000.00000 67 D21 -0.05267 -0.09653 0.000001000.00000 68 D22 0.01308 -0.08986 0.000001000.00000 69 D23 0.01516 -0.08880 0.000001000.00000 70 D24 -0.16559 -0.08378 0.000001000.00000 71 D25 -0.16351 -0.08273 0.000001000.00000 72 D26 0.01308 -0.08986 0.000001000.00000 73 D27 -0.16559 -0.08378 0.000001000.00000 74 D28 0.01516 -0.08880 0.000001000.00000 75 D29 -0.16351 -0.08273 0.000001000.00000 76 D30 0.05476 -0.09758 0.000001000.00000 77 D31 0.05267 -0.09653 0.000001000.00000 78 D32 0.00000 0.20310 0.000001000.00000 79 D33 0.00010 0.21072 0.000001000.00000 80 D34 0.01175 0.20753 0.000001000.00000 81 D35 -0.01175 0.20753 0.000001000.00000 82 D36 -0.01165 0.21515 0.000001000.00000 83 D37 0.00000 0.21196 0.000001000.00000 84 D38 -0.00010 0.21072 0.000001000.00000 85 D39 0.00000 0.21834 0.000001000.00000 86 D40 0.01165 0.21515 0.000001000.00000 87 D41 -0.05476 -0.09758 0.000001000.00000 88 D42 -0.05267 -0.09653 0.000001000.00000 RFO step: Lambda0=6.048323562D-03 Lambda=-1.65750881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734341 RMS(Int)= 0.00002599 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 ClnCor: largest displacement from symmetrization is 9.07D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61658 -0.00133 0.00000 -0.00267 -0.00317 2.61341 R2 2.03079 -0.00025 0.00000 -0.00089 -0.00089 2.02991 R3 2.03328 -0.00097 0.00000 -0.00287 0.00098 2.03426 R4 2.61658 -0.00133 0.00000 -0.00274 -0.00317 2.61341 R5 2.03498 -0.00043 0.00000 0.00050 0.00050 2.03548 R6 3.96399 0.00308 0.00000 0.02394 0.02446 3.98845 R7 2.03079 -0.00025 0.00000 -0.00089 -0.00089 2.02991 R8 2.03328 -0.00097 0.00000 -0.00287 0.00098 2.03426 R9 2.61658 -0.00133 0.00000 -0.00267 -0.00317 2.61341 R10 2.03328 -0.00097 0.00000 -0.00287 0.00098 2.03426 R11 2.03079 -0.00025 0.00000 -0.00089 -0.00089 2.02991 R12 2.61658 -0.00133 0.00000 -0.00274 -0.00317 2.61341 R13 2.03498 -0.00043 0.00000 0.00050 0.00050 2.03548 R14 2.03328 -0.00097 0.00000 -0.00287 0.00098 2.03426 R15 2.03079 -0.00025 0.00000 -0.00089 -0.00089 2.02991 R16 3.96399 0.00308 0.00000 0.02394 0.02446 3.98845 A1 2.08419 -0.00015 0.00000 -0.00140 -0.00150 2.08269 A2 2.06783 0.00015 0.00000 0.00315 0.00084 2.06867 A3 1.99596 0.00010 0.00000 0.00048 0.00395 1.99991 A4 2.11385 0.00030 0.00000 -0.00143 -0.00003 2.11382 A5 2.05194 -0.00020 0.00000 0.00286 0.00201 2.05396 A6 2.05194 -0.00020 0.00000 0.00275 0.00201 2.05396 A7 1.81405 0.00015 0.00000 0.00068 0.00073 1.81478 A8 2.08419 -0.00015 0.00000 -0.00114 -0.00150 2.08269 A9 2.06783 0.00015 0.00000 0.00293 0.00084 2.06867 A10 1.76659 0.00028 0.00000 -0.00082 -0.00130 1.76529 A11 1.61376 -0.00063 0.00000 -0.00410 -0.00540 1.60836 A12 1.99596 0.00010 0.00000 0.00051 0.00395 1.99991 A13 1.81405 0.00015 0.00000 0.00089 0.00073 1.81478 A14 1.61376 -0.00063 0.00000 -0.00441 -0.00540 1.60836 A15 1.76659 0.00028 0.00000 -0.00059 -0.00130 1.76529 A16 2.06783 0.00015 0.00000 0.00315 0.00084 2.06867 A17 2.08419 -0.00015 0.00000 -0.00140 -0.00150 2.08269 A18 1.99596 0.00010 0.00000 0.00048 0.00395 1.99991 A19 2.11385 0.00030 0.00000 -0.00143 -0.00003 2.11382 A20 2.05194 -0.00020 0.00000 0.00286 0.00201 2.05396 A21 2.05194 -0.00020 0.00000 0.00275 0.00201 2.05396 A22 2.06783 0.00015 0.00000 0.00293 0.00084 2.06867 A23 2.08419 -0.00015 0.00000 -0.00114 -0.00150 2.08269 A24 1.99596 0.00010 0.00000 0.00051 0.00395 1.99991 A25 1.81405 0.00015 0.00000 0.00089 0.00073 1.81478 A26 1.76659 0.00028 0.00000 -0.00059 -0.00130 1.76529 A27 1.61376 -0.00063 0.00000 -0.00441 -0.00540 1.60836 A28 1.81405 0.00015 0.00000 0.00068 0.00073 1.81478 A29 1.61376 -0.00063 0.00000 -0.00410 -0.00540 1.60836 A30 1.76659 0.00028 0.00000 -0.00082 -0.00130 1.76529 D1 3.06542 -0.00010 0.00000 -0.00270 -0.00336 3.06206 D2 0.31384 0.00022 0.00000 -0.01525 -0.01541 0.29843 D3 -0.64125 0.00013 0.00000 0.00170 0.00419 -0.63706 D4 2.89035 0.00045 0.00000 -0.01084 -0.00786 2.88249 D5 -1.11558 0.00048 0.00000 -0.00027 0.00151 -1.11407 D6 -3.06542 0.00010 0.00000 0.00083 0.00336 -3.06206 D7 0.64125 -0.00013 0.00000 -0.00371 -0.00419 0.63706 D8 1.63600 0.00016 0.00000 0.01229 0.01356 1.64957 D9 -0.31384 -0.00022 0.00000 0.01340 0.01541 -0.29843 D10 -2.89035 -0.00045 0.00000 0.00885 0.00786 -2.88249 D11 0.00000 0.00000 0.00000 0.00227 0.00000 0.00000 D12 2.09717 -0.00001 0.00000 0.00436 -0.00066 2.09651 D13 -2.17137 -0.00002 0.00000 0.00372 0.00194 -2.16943 D14 2.17137 0.00002 0.00000 0.00093 -0.00194 2.16943 D15 -2.01465 0.00001 0.00000 0.00302 -0.00259 -2.01724 D16 0.00000 0.00000 0.00000 0.00237 0.00000 0.00000 D17 -2.09717 0.00001 0.00000 0.00035 0.00066 -2.09651 D18 0.00000 0.00000 0.00000 0.00244 0.00000 0.00000 D19 2.01465 -0.00001 0.00000 0.00179 0.00259 2.01724 D20 1.11558 -0.00048 0.00000 -0.00191 -0.00151 1.11407 D21 -1.63600 -0.00016 0.00000 -0.01445 -0.01356 -1.64957 D22 -0.64125 0.00013 0.00000 0.00170 0.00419 -0.63706 D23 2.89035 0.00045 0.00000 -0.01084 -0.00786 2.88249 D24 3.06542 -0.00010 0.00000 -0.00270 -0.00336 3.06206 D25 0.31384 0.00022 0.00000 -0.01525 -0.01541 0.29843 D26 0.64125 -0.00013 0.00000 -0.00371 -0.00419 0.63706 D27 -3.06542 0.00010 0.00000 0.00083 0.00336 -3.06206 D28 -2.89035 -0.00045 0.00000 0.00885 0.00786 -2.88249 D29 -0.31384 -0.00022 0.00000 0.01340 0.01541 -0.29843 D30 1.11558 -0.00048 0.00000 -0.00191 -0.00151 1.11407 D31 -1.63600 -0.00016 0.00000 -0.01445 -0.01356 -1.64957 D32 0.00000 0.00000 0.00000 0.00227 0.00000 0.00000 D33 -2.09717 0.00001 0.00000 0.00035 0.00066 -2.09651 D34 2.17137 0.00002 0.00000 0.00093 -0.00194 2.16943 D35 -2.17137 -0.00002 0.00000 0.00372 0.00194 -2.16943 D36 2.01465 -0.00001 0.00000 0.00179 0.00259 2.01724 D37 0.00000 0.00000 0.00000 0.00237 0.00000 0.00000 D38 2.09717 -0.00001 0.00000 0.00436 -0.00066 2.09651 D39 0.00000 0.00000 0.00000 0.00244 0.00000 0.00000 D40 -2.01465 0.00001 0.00000 0.00302 -0.00259 -2.01724 D41 -1.11558 0.00048 0.00000 -0.00027 0.00151 -1.11407 D42 1.63600 0.00016 0.00000 0.01229 0.01356 1.64957 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.030304 0.001800 NO RMS Displacement 0.007257 0.001200 NO Predicted change in Energy=-6.313601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446295 3.537284 -0.116335 2 6 0 -1.208233 2.385658 -0.040311 3 6 0 -0.663817 1.197082 0.410767 4 6 0 0.814445 0.736611 -1.023568 5 6 0 0.738004 1.779415 -1.928713 6 6 0 1.031968 3.076812 -1.550670 7 1 0 -0.876567 4.425878 -0.539570 8 1 0 -2.094099 2.330547 -0.650567 9 1 0 0.123495 1.639777 -2.802262 10 1 0 1.826788 3.238468 -0.842896 11 1 0 0.892508 3.874820 -2.256075 12 1 0 0.291891 3.716581 0.646389 13 1 0 -1.259733 0.303623 0.388918 14 1 0 0.061011 1.232676 1.205859 15 1 0 1.595908 0.754564 -0.283426 16 1 0 0.509343 -0.247435 -1.327587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382958 0.000000 3 C 2.408671 1.382958 0.000000 4 C 3.202547 2.788795 2.110594 0.000000 5 C 2.788795 2.778746 2.788795 1.382958 0.000000 6 C 2.110594 2.788795 3.202547 2.408671 1.382958 7 H 1.074180 2.126443 3.372466 4.087110 3.397106 8 H 2.111132 1.077130 2.111132 3.337573 3.155663 9 H 3.337573 3.155663 3.337573 2.111132 1.077130 10 H 2.405012 3.253118 3.455726 2.704953 2.119737 11 H 2.546529 3.397106 4.087110 3.372466 2.126443 12 H 1.076483 2.119737 2.704953 3.455726 3.253118 13 H 3.372466 2.126443 1.074180 2.546529 3.397106 14 H 2.704953 2.119737 1.076483 2.405012 3.253118 15 H 3.455726 3.253118 2.405012 1.076483 2.119737 16 H 4.087110 3.397106 2.546529 1.074180 2.126443 6 7 8 9 10 6 C 0.000000 7 H 2.546529 0.000000 8 H 3.337573 2.425926 0.000000 9 H 2.111132 3.725890 3.166177 0.000000 10 H 1.076483 2.968177 4.029226 3.048957 0.000000 11 H 1.074180 2.525803 3.725890 2.425926 1.809668 12 H 2.405012 1.809668 3.048957 4.029226 2.191454 13 H 4.087110 4.242864 2.425926 3.725890 4.433655 14 H 3.455726 3.757940 3.048957 4.029226 3.367278 15 H 2.704953 4.433655 4.029226 3.048957 2.556579 16 H 3.372466 4.937771 3.725890 2.425926 3.757940 11 12 13 14 15 11 H 0.000000 12 H 2.968177 0.000000 13 H 4.937771 3.757940 0.000000 14 H 4.433655 2.556579 1.809668 0.000000 15 H 3.757940 3.367278 2.968177 2.191454 0.000000 16 H 4.242864 4.433655 2.525803 2.968177 1.809668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204335 1.055297 0.178101 2 6 0 0.000000 1.389373 -0.413964 3 6 0 -1.204335 1.055297 0.178101 4 6 0 -1.204335 -1.055297 0.178101 5 6 0 0.000000 -1.389373 -0.413964 6 6 0 1.204335 -1.055297 0.178101 7 1 0 2.121432 1.262901 -0.341222 8 1 0 0.000000 1.583088 -1.473532 9 1 0 0.000000 -1.583088 -1.473532 10 1 0 1.278289 -1.095727 1.251279 11 1 0 2.121432 -1.262901 -0.341222 12 1 0 1.278289 1.095727 1.251279 13 1 0 -2.121432 1.262901 -0.341222 14 1 0 -1.278289 1.095727 1.251279 15 1 0 -1.278289 -1.095727 1.251279 16 1 0 -2.121432 -1.262901 -0.341222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473237 3.8029177 2.4013586 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3605797065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602594694 A.U. after 9 cycles Convg = 0.3221D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001341079 0.001022463 0.002130062 2 6 0.000277058 0.000062504 0.000391837 3 6 -0.001414437 0.000233243 0.002307824 4 6 0.002241558 -0.000905581 -0.001239528 5 6 0.000397348 0.000025034 0.000275121 6 6 0.002314916 -0.000116361 -0.001417290 7 1 0.000088129 0.000300556 0.000395456 8 1 0.001174463 -0.000224538 -0.000512217 9 1 -0.000534067 0.000307661 0.001145542 10 1 -0.001600540 0.000089155 -0.000488551 11 1 0.000469979 0.000181612 0.000024952 12 1 -0.000468051 -0.000263610 -0.001587387 13 1 0.000049580 -0.000114173 0.000488869 14 1 -0.000476899 -0.000358806 -0.001565945 15 1 -0.001609389 -0.000006041 -0.000467109 16 1 0.000431430 -0.000233118 0.000118365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314916 RMS 0.000974983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001507162 RMS 0.000530947 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00601 0.01170 0.01403 0.02065 0.03822 Eigenvalues --- 0.04113 0.04205 0.05355 0.05525 0.06230 Eigenvalues --- 0.06286 0.06497 0.06738 0.06922 0.07028 Eigenvalues --- 0.07894 0.08220 0.08294 0.08295 0.08689 Eigenvalues --- 0.09936 0.10185 0.14910 0.14936 0.15953 Eigenvalues --- 0.16088 0.19299 0.27849 0.36030 0.36030 Eigenvalues --- 0.36030 0.36063 0.36063 0.36063 0.36070 Eigenvalues --- 0.36108 0.36367 0.38230 0.39351 0.41491 Eigenvalues --- 0.43136 0.468241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21849 0.21849 0.21531 0.21531 0.21531 D19 D37 D16 D38 D12 1 0.21531 0.21212 0.21212 0.21100 0.21100 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.00309 0.00000 0.00601 2 R2 0.00416 0.00000 -0.00114 0.01170 3 R3 0.00346 0.00000 0.00000 0.01403 4 R4 -0.06450 -0.00309 0.00000 0.02065 5 R5 0.00000 0.00000 -0.00049 0.03822 6 R6 0.57964 0.00000 0.00000 0.04113 7 R7 -0.00416 0.00000 0.00000 0.04205 8 R8 -0.00346 0.00000 0.00000 0.05355 9 R9 -0.06450 0.00309 0.00000 0.05525 10 R10 -0.00346 0.00000 0.00000 0.06230 11 R11 -0.00416 0.00000 -0.00032 0.06286 12 R12 0.06450 -0.00309 0.00000 0.06497 13 R13 0.00000 0.00000 0.00000 0.06738 14 R14 0.00346 0.00000 0.00000 0.06922 15 R15 0.00416 0.00000 -0.00022 0.07028 16 R16 -0.57964 0.00000 0.00000 0.07894 17 A1 -0.04742 -0.01135 0.00000 0.08220 18 A2 -0.02242 0.00965 -0.00106 0.08294 19 A3 -0.01961 -0.00124 0.00000 0.08295 20 A4 0.00000 0.00000 0.00000 0.08689 21 A5 -0.00982 0.00477 0.00000 0.09936 22 A6 0.00982 -0.00477 -0.00005 0.10185 23 A7 -0.10814 -0.00919 0.00000 0.14910 24 A8 0.04742 0.01135 0.00000 0.14936 25 A9 0.02242 -0.00965 0.00048 0.15953 26 A10 -0.04654 -0.01038 0.00000 0.16088 27 A11 -0.00943 0.01403 0.00000 0.19299 28 A12 0.01961 0.00124 0.00282 0.27849 29 A13 -0.10814 0.00919 0.00000 0.36030 30 A14 -0.00943 -0.01403 0.00000 0.36030 31 A15 -0.04654 0.01038 0.00000 0.36030 32 A16 0.02242 0.00965 0.00000 0.36063 33 A17 0.04742 -0.01135 0.00000 0.36063 34 A18 0.01961 -0.00124 0.00000 0.36063 35 A19 0.00000 0.00000 0.00138 0.36070 36 A20 0.00982 0.00477 -0.00251 0.36108 37 A21 -0.00982 -0.00477 0.00000 0.36367 38 A22 -0.02242 -0.00965 -0.00233 0.38230 39 A23 -0.04742 0.01135 0.00000 0.39351 40 A24 -0.01961 0.00124 0.00000 0.41491 41 A25 0.10814 0.00919 0.00000 0.43136 42 A26 0.04654 0.01038 -0.00041 0.46824 43 A27 0.00943 -0.01403 0.000001000.00000 44 A28 0.10814 -0.00919 0.000001000.00000 45 A29 0.00943 0.01403 0.000001000.00000 46 A30 0.04654 -0.01038 0.000001000.00000 47 D1 0.16560 -0.08333 0.000001000.00000 48 D2 0.16355 -0.08234 0.000001000.00000 49 D3 -0.01320 -0.08935 0.000001000.00000 50 D4 -0.01525 -0.08836 0.000001000.00000 51 D5 0.05478 -0.09718 0.000001000.00000 52 D6 0.16560 -0.08333 0.000001000.00000 53 D7 -0.01320 -0.08935 0.000001000.00000 54 D8 0.05274 -0.09618 0.000001000.00000 55 D9 0.16355 -0.08234 0.000001000.00000 56 D10 -0.01525 -0.08836 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 0.00025 0.21100 0.000001000.00000 59 D13 0.01186 0.20782 0.000001000.00000 60 D14 -0.01186 0.20782 0.000001000.00000 61 D15 -0.01161 0.21531 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 -0.00025 0.21100 0.000001000.00000 64 D18 0.00000 0.21849 0.000001000.00000 65 D19 0.01161 0.21531 0.000001000.00000 66 D20 -0.05478 -0.09718 0.000001000.00000 67 D21 -0.05274 -0.09618 0.000001000.00000 68 D22 0.01320 -0.08935 0.000001000.00000 69 D23 0.01525 -0.08836 0.000001000.00000 70 D24 -0.16560 -0.08333 0.000001000.00000 71 D25 -0.16355 -0.08234 0.000001000.00000 72 D26 0.01320 -0.08935 0.000001000.00000 73 D27 -0.16560 -0.08333 0.000001000.00000 74 D28 0.01525 -0.08836 0.000001000.00000 75 D29 -0.16355 -0.08234 0.000001000.00000 76 D30 0.05478 -0.09718 0.000001000.00000 77 D31 0.05274 -0.09618 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 0.00025 0.21100 0.000001000.00000 80 D34 0.01186 0.20782 0.000001000.00000 81 D35 -0.01186 0.20782 0.000001000.00000 82 D36 -0.01161 0.21531 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 -0.00025 0.21100 0.000001000.00000 85 D39 0.00000 0.21849 0.000001000.00000 86 D40 0.01161 0.21531 0.000001000.00000 87 D41 -0.05478 -0.09718 0.000001000.00000 88 D42 -0.05274 -0.09618 0.000001000.00000 RFO step: Lambda0=6.012987147D-03 Lambda=-1.99315441D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693187 RMS(Int)= 0.00008215 Iteration 2 RMS(Cart)= 0.00007632 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004985 ClnCor: largest displacement from symmetrization is 1.23D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00025 0.00000 0.00007 -0.00060 2.61281 R2 2.02991 0.00006 0.00000 -0.00016 -0.00016 2.02975 R3 2.03426 -0.00149 0.00000 -0.00472 0.00055 2.03481 R4 2.61341 0.00025 0.00000 -0.00002 -0.00060 2.61281 R5 2.03548 -0.00066 0.00000 -0.00148 -0.00148 2.03400 R6 3.98845 0.00151 0.00000 0.03255 0.03323 4.02167 R7 2.02991 0.00006 0.00000 -0.00016 -0.00016 2.02975 R8 2.03426 -0.00149 0.00000 -0.00472 0.00055 2.03481 R9 2.61341 0.00025 0.00000 0.00007 -0.00060 2.61281 R10 2.03426 -0.00149 0.00000 -0.00472 0.00055 2.03481 R11 2.02991 0.00006 0.00000 -0.00016 -0.00016 2.02975 R12 2.61341 0.00025 0.00000 -0.00002 -0.00060 2.61281 R13 2.03548 -0.00066 0.00000 -0.00148 -0.00148 2.03400 R14 2.03426 -0.00149 0.00000 -0.00472 0.00055 2.03481 R15 2.02991 0.00006 0.00000 -0.00016 -0.00016 2.02975 R16 3.98845 0.00151 0.00000 0.03255 0.03323 4.02167 A1 2.08269 0.00017 0.00000 0.00447 0.00426 2.08695 A2 2.06867 0.00022 0.00000 0.00514 0.00186 2.07053 A3 1.99991 -0.00017 0.00000 0.00144 0.00603 2.00594 A4 2.11382 0.00138 0.00000 0.01151 0.01336 2.12718 A5 2.05396 -0.00069 0.00000 -0.00104 -0.00230 2.05166 A6 2.05396 -0.00069 0.00000 -0.00118 -0.00230 2.05166 A7 1.81478 -0.00033 0.00000 -0.00780 -0.00768 1.80710 A8 2.08269 0.00017 0.00000 0.00481 0.00426 2.08695 A9 2.06867 0.00022 0.00000 0.00485 0.00186 2.07053 A10 1.76529 0.00026 0.00000 -0.00319 -0.00385 1.76144 A11 1.60836 -0.00036 0.00000 -0.01000 -0.01171 1.59665 A12 1.99991 -0.00017 0.00000 0.00148 0.00603 2.00594 A13 1.81478 -0.00033 0.00000 -0.00753 -0.00768 1.80710 A14 1.60836 -0.00036 0.00000 -0.01043 -0.01171 1.59665 A15 1.76529 0.00026 0.00000 -0.00287 -0.00385 1.76144 A16 2.06867 0.00022 0.00000 0.00514 0.00186 2.07053 A17 2.08269 0.00017 0.00000 0.00447 0.00426 2.08695 A18 1.99991 -0.00017 0.00000 0.00144 0.00603 2.00594 A19 2.11382 0.00138 0.00000 0.01151 0.01336 2.12718 A20 2.05396 -0.00069 0.00000 -0.00104 -0.00230 2.05166 A21 2.05396 -0.00069 0.00000 -0.00118 -0.00230 2.05166 A22 2.06867 0.00022 0.00000 0.00485 0.00186 2.07053 A23 2.08269 0.00017 0.00000 0.00481 0.00426 2.08695 A24 1.99991 -0.00017 0.00000 0.00148 0.00603 2.00594 A25 1.81478 -0.00033 0.00000 -0.00753 -0.00768 1.80710 A26 1.76529 0.00026 0.00000 -0.00287 -0.00385 1.76144 A27 1.60836 -0.00036 0.00000 -0.01043 -0.01171 1.59665 A28 1.81478 -0.00033 0.00000 -0.00780 -0.00768 1.80710 A29 1.60836 -0.00036 0.00000 -0.01000 -0.01171 1.59665 A30 1.76529 0.00026 0.00000 -0.00319 -0.00385 1.76144 D1 3.06206 0.00007 0.00000 0.00131 0.00041 3.06248 D2 0.29843 0.00024 0.00000 -0.02575 -0.02599 0.27244 D3 -0.63706 0.00045 0.00000 0.02311 0.02639 -0.61067 D4 2.88249 0.00061 0.00000 -0.00396 0.00000 2.88248 D5 -1.11407 0.00010 0.00000 -0.01093 -0.00854 -1.12261 D6 -3.06206 -0.00007 0.00000 -0.00383 -0.00041 -3.06248 D7 0.63706 -0.00045 0.00000 -0.02580 -0.02639 0.61067 D8 1.64957 -0.00006 0.00000 0.01617 0.01786 1.66743 D9 -0.29843 -0.00024 0.00000 0.02327 0.02599 -0.27244 D10 -2.88249 -0.00061 0.00000 0.00129 0.00000 -2.88248 D11 0.00000 0.00000 0.00000 0.00307 0.00000 0.00000 D12 2.09651 0.00006 0.00000 0.00381 -0.00295 2.09356 D13 -2.16943 -0.00017 0.00000 0.00244 0.00004 -2.16939 D14 2.16943 0.00017 0.00000 0.00383 -0.00004 2.16939 D15 -2.01724 0.00022 0.00000 0.00457 -0.00299 -2.02023 D16 0.00000 0.00000 0.00000 0.00320 0.00000 0.00000 D17 -2.09651 -0.00006 0.00000 0.00255 0.00295 -2.09356 D18 0.00000 0.00000 0.00000 0.00330 0.00000 0.00000 D19 2.01724 -0.00022 0.00000 0.00192 0.00299 2.02023 D20 1.11407 -0.00010 0.00000 0.00800 0.00854 1.12261 D21 -1.64957 0.00006 0.00000 -0.01907 -0.01786 -1.66743 D22 -0.63706 0.00045 0.00000 0.02311 0.02639 -0.61067 D23 2.88249 0.00061 0.00000 -0.00396 0.00000 2.88248 D24 3.06206 0.00007 0.00000 0.00131 0.00041 3.06248 D25 0.29843 0.00024 0.00000 -0.02575 -0.02599 0.27244 D26 0.63706 -0.00045 0.00000 -0.02580 -0.02639 0.61067 D27 -3.06206 -0.00007 0.00000 -0.00383 -0.00041 -3.06248 D28 -2.88249 -0.00061 0.00000 0.00129 0.00000 -2.88248 D29 -0.29843 -0.00024 0.00000 0.02327 0.02599 -0.27244 D30 1.11407 -0.00010 0.00000 0.00800 0.00854 1.12261 D31 -1.64957 0.00006 0.00000 -0.01907 -0.01786 -1.66743 D32 0.00000 0.00000 0.00000 0.00307 0.00000 0.00000 D33 -2.09651 -0.00006 0.00000 0.00255 0.00295 -2.09356 D34 2.16943 0.00017 0.00000 0.00383 -0.00004 2.16939 D35 -2.16943 -0.00017 0.00000 0.00244 0.00004 -2.16939 D36 2.01724 -0.00022 0.00000 0.00192 0.00299 2.02023 D37 0.00000 0.00000 0.00000 0.00320 0.00000 0.00000 D38 2.09651 0.00006 0.00000 0.00381 -0.00295 2.09356 D39 0.00000 0.00000 0.00000 0.00330 0.00000 0.00000 D40 -2.01724 0.00022 0.00000 0.00457 -0.00299 -2.02023 D41 -1.11407 0.00010 0.00000 -0.01093 -0.00854 -1.12261 D42 1.64957 -0.00006 0.00000 0.01617 0.01786 1.66743 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.021614 0.001800 NO RMS Displacement 0.006648 0.001200 NO Predicted change in Energy=-6.668189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452941 3.543206 -0.112151 2 6 0 -1.205428 2.385529 -0.039725 3 6 0 -0.671229 1.194770 0.416806 4 6 0 0.819348 0.730462 -1.029477 5 6 0 0.738575 1.779982 -1.925959 6 6 0 1.037636 3.078898 -1.558434 7 1 0 -0.883227 4.429208 -0.540560 8 1 0 -2.097729 2.333400 -0.639396 9 1 0 0.134932 1.637937 -2.805711 10 1 0 1.824165 3.244300 -0.841877 11 1 0 0.892457 3.876091 -2.263478 12 1 0 0.294594 3.720753 0.642241 13 1 0 -1.266908 0.301414 0.389175 14 1 0 0.062774 1.226734 1.203989 15 1 0 1.592345 0.750280 -0.280129 16 1 0 0.508777 -0.251703 -1.333743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382641 0.000000 3 C 2.417146 1.382641 0.000000 4 C 3.220517 2.796171 2.128177 0.000000 5 C 2.796171 2.775557 2.796171 1.382641 0.000000 6 C 2.128177 2.796171 3.220517 2.417146 1.382641 7 H 1.074095 2.128679 3.379805 4.101039 3.401173 8 H 2.108778 1.076348 2.108778 3.351255 3.163248 9 H 3.351255 3.163248 3.351255 2.108778 1.076348 10 H 2.409784 3.249518 3.465811 2.713711 2.120841 11 H 2.559125 3.401173 4.101039 3.379805 2.128679 12 H 1.076773 2.120841 2.713711 3.465811 3.249518 13 H 3.379805 2.128679 1.074095 2.559125 3.401173 14 H 2.713711 2.120841 1.076773 2.409784 3.249518 15 H 3.465811 3.249518 2.409784 1.076773 2.120841 16 H 4.101039 3.401173 2.559125 1.074095 2.128679 6 7 8 9 10 6 C 0.000000 7 H 2.559125 0.000000 8 H 3.351255 2.424292 0.000000 9 H 2.108778 3.736141 3.187690 0.000000 10 H 1.076773 2.970652 4.031375 3.048041 0.000000 11 H 1.074095 2.535240 3.736141 2.424292 1.813337 12 H 2.409784 1.813337 3.048041 4.031375 2.183850 13 H 4.101039 4.248565 2.424292 3.736141 4.441936 14 H 3.465811 3.767521 3.048041 4.031375 3.370258 15 H 2.713711 4.441936 4.031375 3.048041 2.566990 16 H 3.379805 4.947499 3.736141 2.424292 3.767521 11 12 13 14 15 11 H 0.000000 12 H 2.970652 0.000000 13 H 4.947499 3.767521 0.000000 14 H 4.441936 2.566990 1.813337 0.000000 15 H 3.767521 3.370258 2.970652 2.183850 0.000000 16 H 4.248565 4.441936 2.535240 2.970652 1.813337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208573 1.064088 0.177146 2 6 0 0.000000 1.387778 -0.411303 3 6 0 -1.208573 1.064088 0.177146 4 6 0 -1.208573 -1.064088 0.177146 5 6 0 0.000000 -1.387778 -0.411303 6 6 0 1.208573 -1.064088 0.177146 7 1 0 2.124283 1.267620 -0.346048 8 1 0 0.000000 1.593845 -1.467741 9 1 0 0.000000 -1.593845 -1.467741 10 1 0 1.283495 -1.091925 1.250948 11 1 0 2.124283 -1.267620 -0.346048 12 1 0 1.283495 1.091925 1.250948 13 1 0 -2.124283 1.267620 -0.346048 14 1 0 -1.283495 1.091925 1.250948 15 1 0 -1.283495 -1.091925 1.250948 16 1 0 -2.124283 -1.267620 -0.346048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5269488 3.7807730 2.3847596 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9272315710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602630453 A.U. after 9 cycles Convg = 0.4048D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000562653 -0.001483278 0.001688614 2 6 -0.001794275 0.000652005 0.002154285 3 6 0.000880507 0.001936331 0.000918388 4 6 0.001482669 0.001748761 0.000334120 5 6 0.002216203 -0.000597239 -0.001737016 6 6 0.001164815 -0.001670849 0.001104345 7 1 -0.000104253 0.000103481 0.000844991 8 1 0.000999035 -0.000426124 -0.001479608 9 1 -0.001519911 0.000358515 0.000964484 10 1 -0.001504420 0.000236520 -0.001275951 11 1 0.000834062 -0.000188799 -0.000065440 12 1 -0.001170778 0.000132593 -0.001599678 13 1 -0.000087313 0.000285727 0.000803942 14 1 -0.001238177 -0.000592509 -0.001436358 15 1 -0.001571819 -0.000488582 -0.001112630 16 1 0.000851002 -0.000006553 -0.000106489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216203 RMS 0.001150295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001911676 RMS 0.000614832 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00601 0.01416 0.01515 0.02044 0.02622 Eigenvalues --- 0.04133 0.04140 0.05325 0.05536 0.06268 Eigenvalues --- 0.06285 0.06459 0.06677 0.06892 0.06898 Eigenvalues --- 0.07891 0.08087 0.08203 0.08293 0.08705 Eigenvalues --- 0.09862 0.10136 0.15065 0.15085 0.15790 Eigenvalues --- 0.15959 0.19306 0.26326 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36063 0.36063 0.36063 Eigenvalues --- 0.36111 0.36367 0.37818 0.39357 0.41526 Eigenvalues --- 0.43169 0.465661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21867 0.21867 0.21548 0.21548 0.21548 D40 D16 D37 D12 D38 1 0.21548 0.21230 0.21230 0.21097 0.21097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.00306 0.00000 0.00601 2 R2 0.00416 0.00000 0.00000 0.01416 3 R3 0.00346 0.00000 -0.00016 0.01515 4 R4 -0.06452 -0.00306 0.00000 0.02044 5 R5 0.00000 0.00000 0.00095 0.02622 6 R6 0.57978 0.00000 0.00000 0.04133 7 R7 -0.00416 0.00000 0.00000 0.04140 8 R8 -0.00346 0.00000 0.00000 0.05325 9 R9 -0.06452 0.00306 0.00000 0.05536 10 R10 -0.00346 0.00000 0.00030 0.06268 11 R11 -0.00416 0.00000 0.00000 0.06285 12 R12 0.06452 -0.00306 0.00000 0.06459 13 R13 0.00000 0.00000 0.00000 0.06677 14 R14 0.00346 0.00000 0.00097 0.06892 15 R15 0.00416 0.00000 0.00000 0.06898 16 R16 -0.57978 0.00000 0.00000 0.07891 17 A1 -0.04611 -0.01144 0.00117 0.08087 18 A2 -0.02065 0.00989 0.00000 0.08203 19 A3 -0.01844 -0.00123 0.00000 0.08293 20 A4 0.00000 0.00000 0.00000 0.08705 21 A5 -0.01001 0.00438 0.00000 0.09862 22 A6 0.01001 -0.00438 0.00034 0.10136 23 A7 -0.10817 -0.00913 0.00000 0.15065 24 A8 0.04611 0.01144 0.00000 0.15085 25 A9 0.02065 -0.00989 0.00274 0.15790 26 A10 -0.04649 -0.01054 0.00000 0.15959 27 A11 -0.00899 0.01415 0.00000 0.19306 28 A12 0.01844 0.00123 -0.00054 0.26326 29 A13 -0.10817 0.00913 0.00000 0.36030 30 A14 -0.00899 -0.01415 0.00000 0.36030 31 A15 -0.04649 0.01054 0.00000 0.36030 32 A16 0.02065 0.00989 -0.00255 0.36052 33 A17 0.04611 -0.01144 0.00000 0.36063 34 A18 0.01844 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01001 0.00438 -0.00282 0.36111 37 A21 -0.01001 -0.00438 0.00000 0.36367 38 A22 -0.02065 -0.00989 -0.00004 0.37818 39 A23 -0.04611 0.01144 0.00000 0.39357 40 A24 -0.01844 0.00123 0.00000 0.41526 41 A25 0.10817 0.00913 0.00000 0.43169 42 A26 0.04649 0.01054 -0.00275 0.46566 43 A27 0.00899 -0.01415 0.000001000.00000 44 A28 0.10817 -0.00913 0.000001000.00000 45 A29 0.00899 0.01415 0.000001000.00000 46 A30 0.04649 -0.01054 0.000001000.00000 47 D1 0.16593 -0.08311 0.000001000.00000 48 D2 0.16402 -0.08227 0.000001000.00000 49 D3 -0.01373 -0.08910 0.000001000.00000 50 D4 -0.01565 -0.08826 0.000001000.00000 51 D5 0.05417 -0.09718 0.000001000.00000 52 D6 0.16593 -0.08311 0.000001000.00000 53 D7 -0.01373 -0.08910 0.000001000.00000 54 D8 0.05226 -0.09634 0.000001000.00000 55 D9 0.16402 -0.08227 0.000001000.00000 56 D10 -0.01565 -0.08826 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 0.00065 0.21097 0.000001000.00000 59 D13 0.01186 0.20778 0.000001000.00000 60 D14 -0.01186 0.20778 0.000001000.00000 61 D15 -0.01121 0.21548 0.000001000.00000 62 D16 0.00000 0.21230 0.000001000.00000 63 D17 -0.00065 0.21097 0.000001000.00000 64 D18 0.00000 0.21867 0.000001000.00000 65 D19 0.01121 0.21548 0.000001000.00000 66 D20 -0.05417 -0.09718 0.000001000.00000 67 D21 -0.05226 -0.09634 0.000001000.00000 68 D22 0.01373 -0.08910 0.000001000.00000 69 D23 0.01565 -0.08826 0.000001000.00000 70 D24 -0.16593 -0.08311 0.000001000.00000 71 D25 -0.16402 -0.08227 0.000001000.00000 72 D26 0.01373 -0.08910 0.000001000.00000 73 D27 -0.16593 -0.08311 0.000001000.00000 74 D28 0.01565 -0.08826 0.000001000.00000 75 D29 -0.16402 -0.08227 0.000001000.00000 76 D30 0.05417 -0.09718 0.000001000.00000 77 D31 0.05226 -0.09634 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 0.00065 0.21097 0.000001000.00000 80 D34 0.01186 0.20778 0.000001000.00000 81 D35 -0.01186 0.20778 0.000001000.00000 82 D36 -0.01121 0.21548 0.000001000.00000 83 D37 0.00000 0.21230 0.000001000.00000 84 D38 -0.00065 0.21097 0.000001000.00000 85 D39 0.00000 0.21867 0.000001000.00000 86 D40 0.01121 0.21548 0.000001000.00000 87 D41 -0.05417 -0.09718 0.000001000.00000 88 D42 -0.05226 -0.09634 0.000001000.00000 RFO step: Lambda0=6.012604431D-03 Lambda=-1.73722222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541522 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 ClnCor: largest displacement from symmetrization is 1.24D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00115 0.00000 -0.00105 -0.00172 2.61109 R2 2.02975 -0.00021 0.00000 -0.00045 -0.00045 2.02929 R3 2.03481 -0.00191 0.00000 -0.00513 0.00018 2.03499 R4 2.61281 -0.00115 0.00000 -0.00114 -0.00172 2.61109 R5 2.03400 0.00002 0.00000 0.00075 0.00075 2.03475 R6 4.02167 0.00139 0.00000 0.00730 0.00799 4.02966 R7 2.02975 -0.00021 0.00000 -0.00045 -0.00045 2.02929 R8 2.03481 -0.00191 0.00000 -0.00513 0.00018 2.03499 R9 2.61281 -0.00115 0.00000 -0.00105 -0.00172 2.61109 R10 2.03481 -0.00191 0.00000 -0.00513 0.00018 2.03499 R11 2.02975 -0.00021 0.00000 -0.00045 -0.00045 2.02929 R12 2.61281 -0.00115 0.00000 -0.00114 -0.00172 2.61109 R13 2.03400 0.00002 0.00000 0.00075 0.00075 2.03475 R14 2.03481 -0.00191 0.00000 -0.00513 0.00018 2.03499 R15 2.02975 -0.00021 0.00000 -0.00045 -0.00045 2.02929 R16 4.02167 0.00139 0.00000 0.00730 0.00799 4.02966 A1 2.08695 -0.00019 0.00000 0.00002 -0.00012 2.08683 A2 2.07053 0.00028 0.00000 0.00356 0.00035 2.07088 A3 2.00594 -0.00026 0.00000 -0.00367 0.00104 2.00697 A4 2.12718 -0.00096 0.00000 -0.00727 -0.00531 2.12187 A5 2.05166 0.00037 0.00000 0.00250 0.00137 2.05303 A6 2.05166 0.00037 0.00000 0.00236 0.00137 2.05303 A7 1.80710 0.00030 0.00000 -0.00081 -0.00076 1.80634 A8 2.08695 -0.00019 0.00000 0.00037 -0.00012 2.08683 A9 2.07053 0.00028 0.00000 0.00326 0.00035 2.07088 A10 1.76144 0.00019 0.00000 -0.00129 -0.00193 1.75951 A11 1.59665 -0.00014 0.00000 0.00208 0.00035 1.59700 A12 2.00594 -0.00026 0.00000 -0.00363 0.00104 2.00697 A13 1.80710 0.00030 0.00000 -0.00053 -0.00076 1.80634 A14 1.59665 -0.00014 0.00000 0.00165 0.00035 1.59700 A15 1.76144 0.00019 0.00000 -0.00097 -0.00193 1.75951 A16 2.07053 0.00028 0.00000 0.00356 0.00035 2.07088 A17 2.08695 -0.00019 0.00000 0.00002 -0.00012 2.08683 A18 2.00594 -0.00026 0.00000 -0.00367 0.00104 2.00697 A19 2.12718 -0.00096 0.00000 -0.00727 -0.00531 2.12187 A20 2.05166 0.00037 0.00000 0.00250 0.00137 2.05303 A21 2.05166 0.00037 0.00000 0.00236 0.00137 2.05303 A22 2.07053 0.00028 0.00000 0.00326 0.00035 2.07088 A23 2.08695 -0.00019 0.00000 0.00037 -0.00012 2.08683 A24 2.00594 -0.00026 0.00000 -0.00363 0.00104 2.00697 A25 1.80710 0.00030 0.00000 -0.00053 -0.00076 1.80634 A26 1.76144 0.00019 0.00000 -0.00097 -0.00193 1.75951 A27 1.59665 -0.00014 0.00000 0.00165 0.00035 1.59700 A28 1.80710 0.00030 0.00000 -0.00081 -0.00076 1.80634 A29 1.59665 -0.00014 0.00000 0.00208 0.00035 1.59700 A30 1.76144 0.00019 0.00000 -0.00129 -0.00193 1.75951 D1 3.06248 0.00026 0.00000 0.00249 0.00159 3.06407 D2 0.27244 0.00084 0.00000 0.00968 0.00946 0.28190 D3 -0.61067 -0.00019 0.00000 0.00122 0.00451 -0.60616 D4 2.88248 0.00039 0.00000 0.00841 0.01238 2.89486 D5 -1.12261 0.00008 0.00000 -0.00701 -0.00459 -1.12720 D6 -3.06248 -0.00026 0.00000 -0.00502 -0.00159 -3.06407 D7 0.61067 0.00019 0.00000 -0.00393 -0.00451 0.60616 D8 1.66743 -0.00050 0.00000 -0.01418 -0.01246 1.65497 D9 -0.27244 -0.00084 0.00000 -0.01218 -0.00946 -0.28190 D10 -2.88248 -0.00039 0.00000 -0.01110 -0.01238 -2.89486 D11 0.00000 0.00000 0.00000 0.00309 0.00000 0.00000 D12 2.09356 0.00030 0.00000 0.00720 0.00034 2.09391 D13 -2.16939 0.00002 0.00000 0.00369 0.00125 -2.16815 D14 2.16939 -0.00002 0.00000 0.00263 -0.00125 2.16815 D15 -2.02023 0.00028 0.00000 0.00674 -0.00091 -2.02113 D16 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 D17 -2.09356 -0.00030 0.00000 -0.00078 -0.00034 -2.09391 D18 0.00000 0.00000 0.00000 0.00333 0.00000 0.00000 D19 2.02023 -0.00028 0.00000 -0.00018 0.00091 2.02113 D20 1.12261 -0.00008 0.00000 0.00405 0.00459 1.12720 D21 -1.66743 0.00050 0.00000 0.01124 0.01246 -1.65497 D22 -0.61067 -0.00019 0.00000 0.00122 0.00451 -0.60616 D23 2.88248 0.00039 0.00000 0.00841 0.01238 2.89486 D24 3.06248 0.00026 0.00000 0.00249 0.00159 3.06407 D25 0.27244 0.00084 0.00000 0.00968 0.00946 0.28190 D26 0.61067 0.00019 0.00000 -0.00393 -0.00451 0.60616 D27 -3.06248 -0.00026 0.00000 -0.00502 -0.00159 -3.06407 D28 -2.88248 -0.00039 0.00000 -0.01110 -0.01238 -2.89486 D29 -0.27244 -0.00084 0.00000 -0.01218 -0.00946 -0.28190 D30 1.12261 -0.00008 0.00000 0.00405 0.00459 1.12720 D31 -1.66743 0.00050 0.00000 0.01124 0.01246 -1.65497 D32 0.00000 0.00000 0.00000 0.00309 0.00000 0.00000 D33 -2.09356 -0.00030 0.00000 -0.00078 -0.00034 -2.09391 D34 2.16939 -0.00002 0.00000 0.00263 -0.00125 2.16815 D35 -2.16939 0.00002 0.00000 0.00369 0.00125 -2.16815 D36 2.02023 -0.00028 0.00000 -0.00018 0.00091 2.02113 D37 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 D38 2.09356 0.00030 0.00000 0.00720 0.00034 2.09391 D39 0.00000 0.00000 0.00000 0.00333 0.00000 0.00000 D40 -2.02023 0.00028 0.00000 0.00674 -0.00091 -2.02113 D41 -1.12261 0.00008 0.00000 -0.00701 -0.00459 -1.12720 D42 1.66743 -0.00050 0.00000 -0.01418 -0.01246 1.65497 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.022754 0.001800 NO RMS Displacement 0.004812 0.001200 NO Predicted change in Energy=-5.293337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454674 3.541156 -0.110168 2 6 0 -1.208770 2.385366 -0.041831 3 6 0 -0.672495 1.197737 0.417658 4 6 0 0.821043 0.732508 -1.031497 5 6 0 0.736457 1.779437 -1.929253 6 6 0 1.038864 3.075926 -1.559323 7 1 0 -0.882041 4.428103 -0.538942 8 1 0 -2.094816 2.330479 -0.651165 9 1 0 0.122892 1.639674 -2.802970 10 1 0 1.825585 3.238083 -0.842091 11 1 0 0.893683 3.874974 -2.261897 12 1 0 0.292517 3.715626 0.645420 13 1 0 -1.265482 0.302875 0.390216 14 1 0 0.061756 1.233003 1.204601 15 1 0 1.594824 0.755459 -0.282911 16 1 0 0.510241 -0.250254 -1.332740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381731 0.000000 3 C 2.411982 1.381731 0.000000 4 C 3.219441 2.798485 2.132404 0.000000 5 C 2.798485 2.777304 2.798485 1.381731 0.000000 6 C 2.132404 2.798485 3.219441 2.411982 1.381731 7 H 1.073855 2.127592 3.375537 4.098844 3.401166 8 H 2.109142 1.076743 2.109142 3.346699 3.154879 9 H 3.346699 3.154879 3.346699 2.109142 1.076743 10 H 2.413948 3.251900 3.462713 2.706083 2.120323 11 H 2.561140 3.401166 4.098844 3.375537 2.127592 12 H 1.076869 2.120323 2.706083 3.462713 3.251900 13 H 3.375537 2.127592 1.073855 2.561140 3.401166 14 H 2.706083 2.120323 1.076869 2.413948 3.251900 15 H 3.462713 3.251900 2.413948 1.076869 2.120323 16 H 4.098844 3.401166 2.561140 1.073855 2.127592 6 7 8 9 10 6 C 0.000000 7 H 2.561140 0.000000 8 H 3.346699 2.425581 0.000000 9 H 2.109142 3.729752 3.166339 0.000000 10 H 1.076869 2.973093 4.028615 3.049446 0.000000 11 H 1.073855 2.535295 3.729752 2.425581 1.813814 12 H 2.413948 1.813814 3.049446 4.028615 2.188844 13 H 4.098844 4.245923 2.425581 3.729752 4.437197 14 H 3.462713 3.760233 3.049446 4.028615 3.364578 15 H 2.706083 4.437197 4.028615 3.049446 2.555260 16 H 3.375537 4.945258 3.729752 2.425581 3.760233 11 12 13 14 15 11 H 0.000000 12 H 2.973093 0.000000 13 H 4.945258 3.760233 0.000000 14 H 4.437197 2.555260 1.813814 0.000000 15 H 3.760233 3.364578 2.973093 2.188844 0.000000 16 H 4.245923 4.437197 2.535295 2.973093 1.813814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205991 1.066202 0.178232 2 6 0 0.000000 1.388652 -0.414046 3 6 0 -1.205991 1.066202 0.178232 4 6 0 -1.205991 -1.066202 0.178232 5 6 0 0.000000 -1.388652 -0.414046 6 6 0 1.205991 -1.066202 0.178232 7 1 0 2.122961 1.267647 -0.343063 8 1 0 0.000000 1.583170 -1.473074 9 1 0 0.000000 -1.583170 -1.473074 10 1 0 1.277630 -1.094422 1.252345 11 1 0 2.122961 -1.267647 -0.343063 12 1 0 1.277630 1.094422 1.252345 13 1 0 -2.122961 1.267647 -0.343063 14 1 0 -1.277630 1.094422 1.252345 15 1 0 -1.277630 -1.094422 1.252345 16 1 0 -2.122961 -1.267647 -0.343063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380171 3.7712249 2.3864961 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9632207348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602708397 A.U. after 9 cycles Convg = 0.2942D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000719008 -0.000404584 0.001159789 2 6 -0.001029512 0.000399949 0.001350817 3 6 0.000824119 0.000726238 0.000905085 4 6 0.001099117 0.000640577 0.000638258 5 6 0.001388732 -0.000353322 -0.000995565 6 6 0.000994007 -0.000490245 0.000892962 7 1 0.000000655 0.000351938 0.000761635 8 1 0.000961756 -0.000261583 -0.000764468 9 1 -0.000789538 0.000283937 0.000934784 10 1 -0.001518556 0.000238879 -0.001406050 11 1 0.000832622 0.000092784 -0.000045610 12 1 -0.001294175 0.000168985 -0.001623764 13 1 -0.000031011 0.000011265 0.000838368 14 1 -0.001366899 -0.000613411 -0.001447539 15 1 -0.001591280 -0.000543517 -0.001229825 16 1 0.000800957 -0.000247889 0.000031123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623764 RMS 0.000884164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002009909 RMS 0.000505367 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01227 0.01419 0.01888 0.02051 Eigenvalues --- 0.04142 0.04148 0.05326 0.05536 0.06284 Eigenvalues --- 0.06400 0.06460 0.06666 0.06868 0.06896 Eigenvalues --- 0.07896 0.08021 0.08204 0.08289 0.08696 Eigenvalues --- 0.09850 0.10197 0.15017 0.15037 0.15505 Eigenvalues --- 0.15949 0.19267 0.26561 0.36030 0.36030 Eigenvalues --- 0.36030 0.36063 0.36063 0.36063 0.36078 Eigenvalues --- 0.36110 0.36367 0.37870 0.39373 0.41510 Eigenvalues --- 0.43169 0.464541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21875 0.21875 0.21559 0.21559 0.21559 D40 D16 D37 D12 D38 1 0.21559 0.21242 0.21242 0.21107 0.21107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.00308 0.00000 0.00600 2 R2 0.00416 0.00000 0.00106 0.01227 3 R3 0.00346 0.00000 0.00000 0.01419 4 R4 -0.06457 -0.00308 0.00000 0.01888 5 R5 0.00000 0.00000 0.00000 0.02051 6 R6 0.57952 0.00000 0.00000 0.04142 7 R7 -0.00416 0.00000 0.00000 0.04148 8 R8 -0.00346 0.00000 0.00000 0.05326 9 R9 -0.06457 0.00308 0.00000 0.05536 10 R10 -0.00346 0.00000 0.00000 0.06284 11 R11 -0.00416 0.00000 -0.00005 0.06400 12 R12 0.06457 -0.00308 0.00000 0.06460 13 R13 0.00000 0.00000 0.00000 0.06666 14 R14 0.00346 0.00000 0.00083 0.06868 15 R15 0.00416 0.00000 0.00000 0.06896 16 R16 -0.57952 0.00000 0.00000 0.07896 17 A1 -0.04582 -0.01143 0.00112 0.08021 18 A2 -0.02056 0.00985 0.00000 0.08204 19 A3 -0.01835 -0.00123 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.01005 0.00450 0.00000 0.09850 22 A6 0.01005 -0.00450 -0.00007 0.10197 23 A7 -0.10819 -0.00923 0.00000 0.15017 24 A8 0.04582 0.01143 0.00000 0.15037 25 A9 0.02056 -0.00985 0.00113 0.15505 26 A10 -0.04627 -0.01055 0.00000 0.15949 27 A11 -0.00921 0.01415 0.00000 0.19267 28 A12 0.01835 0.00123 0.00094 0.26561 29 A13 -0.10819 0.00923 0.00000 0.36030 30 A14 -0.00921 -0.01415 0.00000 0.36030 31 A15 -0.04627 0.01055 0.00000 0.36030 32 A16 0.02056 0.00985 0.00000 0.36063 33 A17 0.04582 -0.01143 0.00000 0.36063 34 A18 0.01835 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00212 0.36078 36 A20 0.01005 0.00450 -0.00334 0.36110 37 A21 -0.01005 -0.00450 0.00000 0.36367 38 A22 -0.02056 -0.00985 -0.00120 0.37870 39 A23 -0.04582 0.01143 0.00000 0.39373 40 A24 -0.01835 0.00123 0.00000 0.41510 41 A25 0.10819 0.00923 0.00000 0.43169 42 A26 0.04627 0.01055 -0.00039 0.46454 43 A27 0.00921 -0.01415 0.000001000.00000 44 A28 0.10819 -0.00923 0.000001000.00000 45 A29 0.00921 0.01415 0.000001000.00000 46 A30 0.04627 -0.01055 0.000001000.00000 47 D1 0.16613 -0.08287 0.000001000.00000 48 D2 0.16415 -0.08199 0.000001000.00000 49 D3 -0.01361 -0.08898 0.000001000.00000 50 D4 -0.01558 -0.08809 0.000001000.00000 51 D5 0.05464 -0.09703 0.000001000.00000 52 D6 0.16613 -0.08287 0.000001000.00000 53 D7 -0.01361 -0.08898 0.000001000.00000 54 D8 0.05267 -0.09614 0.000001000.00000 55 D9 0.16415 -0.08199 0.000001000.00000 56 D10 -0.01558 -0.08809 0.000001000.00000 57 D11 0.00000 0.20338 0.000001000.00000 58 D12 0.00049 0.21107 0.000001000.00000 59 D13 0.01162 0.20790 0.000001000.00000 60 D14 -0.01162 0.20790 0.000001000.00000 61 D15 -0.01113 0.21559 0.000001000.00000 62 D16 0.00000 0.21242 0.000001000.00000 63 D17 -0.00049 0.21107 0.000001000.00000 64 D18 0.00000 0.21875 0.000001000.00000 65 D19 0.01113 0.21559 0.000001000.00000 66 D20 -0.05464 -0.09703 0.000001000.00000 67 D21 -0.05267 -0.09614 0.000001000.00000 68 D22 0.01361 -0.08898 0.000001000.00000 69 D23 0.01558 -0.08809 0.000001000.00000 70 D24 -0.16613 -0.08287 0.000001000.00000 71 D25 -0.16415 -0.08199 0.000001000.00000 72 D26 0.01361 -0.08898 0.000001000.00000 73 D27 -0.16613 -0.08287 0.000001000.00000 74 D28 0.01558 -0.08809 0.000001000.00000 75 D29 -0.16415 -0.08199 0.000001000.00000 76 D30 0.05464 -0.09703 0.000001000.00000 77 D31 0.05267 -0.09614 0.000001000.00000 78 D32 0.00000 0.20338 0.000001000.00000 79 D33 0.00049 0.21107 0.000001000.00000 80 D34 0.01162 0.20790 0.000001000.00000 81 D35 -0.01162 0.20790 0.000001000.00000 82 D36 -0.01113 0.21559 0.000001000.00000 83 D37 0.00000 0.21242 0.000001000.00000 84 D38 -0.00049 0.21107 0.000001000.00000 85 D39 0.00000 0.21875 0.000001000.00000 86 D40 0.01113 0.21559 0.000001000.00000 87 D41 -0.05464 -0.09703 0.000001000.00000 88 D42 -0.05267 -0.09614 0.000001000.00000 RFO step: Lambda0=6.001106079D-03 Lambda=-1.74607355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109505 RMS(Int)= 0.00008538 Iteration 2 RMS(Cart)= 0.00008976 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 ClnCor: largest displacement from symmetrization is 4.74D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 -0.00003 0.00000 0.00114 -0.00145 2.60964 R2 2.02929 -0.00001 0.00000 -0.00003 -0.00003 2.02926 R3 2.03499 -0.00201 0.00000 -0.00568 0.01477 2.04976 R4 2.61109 -0.00003 0.00000 0.00079 -0.00145 2.60964 R5 2.03475 -0.00035 0.00000 -0.00075 -0.00078 2.03397 R6 4.02966 0.00087 0.00000 0.01342 0.01599 4.04565 R7 2.02929 -0.00001 0.00000 -0.00003 -0.00003 2.02926 R8 2.03499 -0.00201 0.00000 -0.00568 0.01477 2.04976 R9 2.61109 -0.00003 0.00000 0.00114 -0.00145 2.60964 R10 2.03499 -0.00201 0.00000 -0.00568 0.01477 2.04976 R11 2.02929 -0.00001 0.00000 -0.00003 -0.00003 2.02926 R12 2.61109 -0.00003 0.00000 0.00079 -0.00145 2.60964 R13 2.03475 -0.00035 0.00000 -0.00075 -0.00078 2.03397 R14 2.03499 -0.00201 0.00000 -0.00568 0.01477 2.04976 R15 2.02929 -0.00001 0.00000 -0.00003 -0.00003 2.02926 R16 4.02966 0.00087 0.00000 0.01342 0.01599 4.04565 A1 2.08683 0.00000 0.00000 0.00265 0.00210 2.08893 A2 2.07088 0.00024 0.00000 0.00348 -0.00878 2.06210 A3 2.00697 -0.00035 0.00000 -0.00337 0.01444 2.02142 A4 2.12187 0.00038 0.00000 0.00103 0.00859 2.13045 A5 2.05303 -0.00024 0.00000 -0.00222 -0.00656 2.04647 A6 2.05303 -0.00024 0.00000 -0.00274 -0.00656 2.04647 A7 1.80634 -0.00004 0.00000 -0.00524 -0.00500 1.80134 A8 2.08683 0.00000 0.00000 0.00398 0.00210 2.08893 A9 2.07088 0.00024 0.00000 0.00234 -0.00878 2.06210 A10 1.75951 0.00031 0.00000 -0.00133 -0.00382 1.75569 A11 1.59700 -0.00007 0.00000 0.00031 -0.00624 1.59076 A12 2.00697 -0.00035 0.00000 -0.00323 0.01444 2.02142 A13 1.80634 -0.00004 0.00000 -0.00417 -0.00500 1.80134 A14 1.59700 -0.00007 0.00000 -0.00134 -0.00624 1.59076 A15 1.75951 0.00031 0.00000 -0.00010 -0.00382 1.75569 A16 2.07088 0.00024 0.00000 0.00348 -0.00878 2.06210 A17 2.08683 0.00000 0.00000 0.00265 0.00210 2.08893 A18 2.00697 -0.00035 0.00000 -0.00337 0.01444 2.02142 A19 2.12187 0.00038 0.00000 0.00103 0.00859 2.13045 A20 2.05303 -0.00024 0.00000 -0.00222 -0.00656 2.04647 A21 2.05303 -0.00024 0.00000 -0.00274 -0.00656 2.04647 A22 2.07088 0.00024 0.00000 0.00234 -0.00878 2.06210 A23 2.08683 0.00000 0.00000 0.00398 0.00210 2.08893 A24 2.00697 -0.00035 0.00000 -0.00323 0.01444 2.02142 A25 1.80634 -0.00004 0.00000 -0.00417 -0.00500 1.80134 A26 1.75951 0.00031 0.00000 -0.00010 -0.00382 1.75569 A27 1.59700 -0.00007 0.00000 -0.00134 -0.00624 1.59076 A28 1.80634 -0.00004 0.00000 -0.00524 -0.00500 1.80134 A29 1.59700 -0.00007 0.00000 0.00031 -0.00624 1.59076 A30 1.75951 0.00031 0.00000 -0.00133 -0.00382 1.75569 D1 3.06407 0.00023 0.00000 0.00185 -0.00152 3.06255 D2 0.28190 0.00059 0.00000 0.01474 0.01388 0.29578 D3 -0.60616 -0.00011 0.00000 0.00654 0.01889 -0.58727 D4 2.89486 0.00025 0.00000 0.01943 0.03429 2.92915 D5 -1.12720 0.00013 0.00000 -0.01490 -0.00573 -1.13293 D6 -3.06407 -0.00023 0.00000 -0.01147 0.00152 -3.06255 D7 0.60616 0.00011 0.00000 -0.01686 -0.01889 0.58727 D8 1.65497 -0.00023 0.00000 -0.02769 -0.02113 1.63384 D9 -0.28190 -0.00059 0.00000 -0.02426 -0.01388 -0.29578 D10 -2.89486 -0.00025 0.00000 -0.02965 -0.03429 -2.92915 D11 0.00000 0.00000 0.00000 0.01180 0.00000 0.00000 D12 2.09391 0.00022 0.00000 0.01434 -0.01173 2.08218 D13 -2.16815 -0.00012 0.00000 0.01057 0.00123 -2.16692 D14 2.16815 0.00012 0.00000 0.01356 -0.00123 2.16692 D15 -2.02113 0.00034 0.00000 0.01610 -0.01296 -2.03409 D16 0.00000 0.00000 0.00000 0.01233 0.00000 0.00000 D17 -2.09391 -0.00022 0.00000 0.01016 0.01173 -2.08218 D18 0.00000 0.00000 0.00000 0.01270 0.00000 0.00000 D19 2.02113 -0.00034 0.00000 0.00893 0.01296 2.03409 D20 1.12720 -0.00013 0.00000 0.00364 0.00573 1.13293 D21 -1.65497 0.00023 0.00000 0.01653 0.02113 -1.63384 D22 -0.60616 -0.00011 0.00000 0.00654 0.01889 -0.58727 D23 2.89486 0.00025 0.00000 0.01943 0.03429 2.92915 D24 3.06407 0.00023 0.00000 0.00185 -0.00152 3.06255 D25 0.28190 0.00059 0.00000 0.01474 0.01388 0.29578 D26 0.60616 0.00011 0.00000 -0.01686 -0.01889 0.58727 D27 -3.06407 -0.00023 0.00000 -0.01147 0.00152 -3.06255 D28 -2.89486 -0.00025 0.00000 -0.02965 -0.03429 -2.92915 D29 -0.28190 -0.00059 0.00000 -0.02426 -0.01388 -0.29578 D30 1.12720 -0.00013 0.00000 0.00364 0.00573 1.13293 D31 -1.65497 0.00023 0.00000 0.01653 0.02113 -1.63384 D32 0.00000 0.00000 0.00000 0.01180 0.00000 0.00000 D33 -2.09391 -0.00022 0.00000 0.01016 0.01173 -2.08218 D34 2.16815 0.00012 0.00000 0.01356 -0.00123 2.16692 D35 -2.16815 -0.00012 0.00000 0.01057 0.00123 -2.16692 D36 2.02113 -0.00034 0.00000 0.00893 0.01296 2.03409 D37 0.00000 0.00000 0.00000 0.01233 0.00000 0.00000 D38 2.09391 0.00022 0.00000 0.01434 -0.01173 2.08218 D39 0.00000 0.00000 0.00000 0.01270 0.00000 0.00000 D40 -2.02113 0.00034 0.00000 0.01610 -0.01296 -2.03409 D41 -1.12720 0.00013 0.00000 -0.01490 -0.00573 -1.13293 D42 1.65497 -0.00023 0.00000 -0.02769 -0.02113 1.63384 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.041327 0.001800 NO RMS Displacement 0.009342 0.001200 NO Predicted change in Energy= 4.062235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460485 3.543832 -0.110789 2 6 0 -1.208115 2.384627 -0.044841 3 6 0 -0.678706 1.196116 0.418005 4 6 0 0.820760 0.729040 -1.036902 5 6 0 0.733379 1.779861 -1.928640 6 6 0 1.038981 3.076756 -1.565696 7 1 0 -0.887795 4.428313 -0.544643 8 1 0 -2.080445 2.324348 -0.672454 9 1 0 0.101022 1.644832 -2.789096 10 1 0 1.826317 3.231893 -0.835919 11 1 0 0.888211 3.875096 -2.267872 12 1 0 0.296514 3.708419 0.648423 13 1 0 -1.271405 0.301274 0.384922 14 1 0 0.067071 1.239977 1.204409 15 1 0 1.596874 0.763451 -0.279933 16 1 0 0.504601 -0.251943 -1.338307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380963 0.000000 3 C 2.416405 1.380963 0.000000 4 C 3.228363 2.800266 2.140868 0.000000 5 C 2.800266 2.771974 2.800266 1.380963 0.000000 6 C 2.140868 2.800266 3.228363 2.416405 1.380963 7 H 1.073839 2.128159 3.378980 4.104400 3.399699 8 H 2.104015 1.076333 2.104015 3.330889 3.129229 9 H 3.330889 3.129229 3.330889 2.104015 1.076333 10 H 2.419211 3.248298 3.462925 2.704776 2.120601 11 H 2.565487 3.399699 4.104400 3.378980 2.128159 12 H 1.084684 2.120601 2.704776 3.462925 3.248298 13 H 3.378980 2.128159 1.073839 2.565487 3.399699 14 H 2.704776 2.120601 1.084684 2.419211 3.248298 15 H 3.462925 3.248298 2.419211 1.084684 2.120601 16 H 4.104400 3.399699 2.565487 1.073839 2.128159 6 7 8 9 10 6 C 0.000000 7 H 2.565487 0.000000 8 H 3.330889 2.421863 0.000000 9 H 2.104015 3.709865 3.114597 0.000000 10 H 1.084684 2.980380 4.014118 3.051279 0.000000 11 H 1.073839 2.535698 3.709865 2.421863 1.828727 12 H 2.419211 1.828727 3.051279 4.014118 2.184180 13 H 4.104400 4.247787 2.421863 3.709865 4.435635 14 H 3.462925 3.759846 3.051279 4.014118 3.350465 15 H 2.704776 4.435635 4.014118 3.051279 2.540663 16 H 3.378980 4.947066 3.709865 2.421863 3.759846 11 12 13 14 15 11 H 0.000000 12 H 2.980380 0.000000 13 H 4.947066 3.759846 0.000000 14 H 4.435635 2.540663 1.828727 0.000000 15 H 3.759846 3.350465 2.980380 2.184180 0.000000 16 H 4.247787 4.435635 2.535698 2.980380 1.828727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208203 1.070434 0.177179 2 6 0 0.000000 1.385987 -0.412507 3 6 0 -1.208203 1.070434 0.177179 4 6 0 -1.208203 -1.070434 0.177179 5 6 0 0.000000 -1.385987 -0.412507 6 6 0 1.208203 -1.070434 0.177179 7 1 0 2.123894 1.267849 -0.347860 8 1 0 0.000000 1.557299 -1.475119 9 1 0 0.000000 -1.557299 -1.475119 10 1 0 1.270332 -1.092090 1.259866 11 1 0 2.123894 -1.267849 -0.347860 12 1 0 1.270332 1.092090 1.259866 13 1 0 -2.123894 1.267849 -0.347860 14 1 0 -1.270332 1.092090 1.259866 15 1 0 -1.270332 -1.092090 1.259866 16 1 0 -2.123894 -1.267849 -0.347860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278376 3.7676436 2.3834392 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8040030818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602282349 A.U. after 9 cycles Convg = 0.9326D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005929460 -0.001903798 0.005234011 2 6 -0.002415165 0.000011818 -0.000944215 3 6 0.006373702 0.002875542 0.004157523 4 6 0.004956951 0.003316853 0.005532173 5 6 -0.000940841 -0.000447427 -0.002374727 6 6 0.004512710 -0.001462487 0.006608661 7 1 0.000592476 0.000447442 0.001476671 8 1 -0.000396401 0.000031311 -0.000024572 9 1 -0.000021305 -0.000085529 -0.000388522 10 1 -0.004951363 0.000832913 -0.006313922 11 1 0.001553672 0.000148034 0.000544037 12 1 -0.005849565 0.001112699 -0.005442411 13 1 0.000562659 0.000126666 0.001548922 14 1 -0.006164524 -0.002275754 -0.004679203 15 1 -0.005266322 -0.002555540 -0.005550714 16 1 0.001523856 -0.000172742 0.000616288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608661 RMS 0.003384113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007722917 RMS 0.001754304 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01431 0.01583 0.02062 0.02314 Eigenvalues --- 0.04117 0.04161 0.05320 0.05572 0.06308 Eigenvalues --- 0.06449 0.06451 0.06660 0.06834 0.06885 Eigenvalues --- 0.07913 0.07995 0.08189 0.08279 0.08704 Eigenvalues --- 0.09790 0.10146 0.14870 0.14962 0.14985 Eigenvalues --- 0.15865 0.19298 0.24472 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36367 0.36713 0.37632 0.39384 0.41544 Eigenvalues --- 0.43190 0.463501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21891 0.21891 0.21576 0.21576 0.21576 D15 D37 D16 D33 D17 1 0.21576 0.21261 0.21261 0.21103 0.21103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.00306 0.00000 0.00600 2 R2 0.00416 0.00000 0.00000 0.01431 3 R3 0.00346 0.00000 -0.00048 0.01583 4 R4 -0.06457 -0.00306 0.00000 0.02062 5 R5 0.00000 0.00000 0.00031 0.02314 6 R6 0.57964 0.00000 0.00000 0.04117 7 R7 -0.00416 0.00000 0.00000 0.04161 8 R8 -0.00346 0.00000 0.00000 0.05320 9 R9 -0.06457 0.00306 0.00000 0.05572 10 R10 -0.00346 0.00000 0.00000 0.06308 11 R11 -0.00416 0.00000 0.00000 0.06449 12 R12 0.06457 -0.00306 -0.00051 0.06451 13 R13 0.00000 0.00000 0.00000 0.06660 14 R14 0.00346 0.00000 0.00333 0.06834 15 R15 0.00416 0.00000 0.00000 0.06885 16 R16 -0.57964 0.00000 0.00000 0.07913 17 A1 -0.04492 -0.01155 0.00291 0.07995 18 A2 -0.01939 0.01002 0.00000 0.08189 19 A3 -0.01786 -0.00125 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00993 0.00463 0.00000 0.09790 22 A6 0.00993 -0.00463 0.00046 0.10146 23 A7 -0.10827 -0.00929 0.00208 0.14870 24 A8 0.04492 0.01155 0.00000 0.14962 25 A9 0.01939 -0.01002 0.00000 0.14985 26 A10 -0.04632 -0.01063 0.00000 0.15865 27 A11 -0.00977 0.01416 0.00000 0.19298 28 A12 0.01786 0.00125 -0.00246 0.24472 29 A13 -0.10827 0.00929 0.00423 0.36027 30 A14 -0.00977 -0.01416 0.00000 0.36030 31 A15 -0.04632 0.01063 0.00000 0.36030 32 A16 0.01939 0.01002 0.00000 0.36030 33 A17 0.04492 -0.01155 0.00000 0.36063 34 A18 0.01786 -0.00125 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00993 0.00463 0.00000 0.36367 37 A21 -0.00993 -0.00463 -0.01455 0.36713 38 A22 -0.01939 -0.01002 -0.00319 0.37632 39 A23 -0.04492 0.01155 0.00000 0.39384 40 A24 -0.01786 0.00125 0.00000 0.41544 41 A25 0.10827 0.00929 0.00000 0.43190 42 A26 0.04632 0.01063 -0.00059 0.46350 43 A27 0.00977 -0.01416 0.000001000.00000 44 A28 0.10827 -0.00929 0.000001000.00000 45 A29 0.00977 0.01416 0.000001000.00000 46 A30 0.04632 -0.01063 0.000001000.00000 47 D1 0.16636 -0.08274 0.000001000.00000 48 D2 0.16435 -0.08180 0.000001000.00000 49 D3 -0.01347 -0.08891 0.000001000.00000 50 D4 -0.01548 -0.08797 0.000001000.00000 51 D5 0.05428 -0.09704 0.000001000.00000 52 D6 0.16636 -0.08274 0.000001000.00000 53 D7 -0.01347 -0.08891 0.000001000.00000 54 D8 0.05227 -0.09610 0.000001000.00000 55 D9 0.16435 -0.08180 0.000001000.00000 56 D10 -0.01548 -0.08797 0.000001000.00000 57 D11 0.00000 0.20316 0.000001000.00000 58 D12 0.00066 0.21103 0.000001000.00000 59 D13 0.01145 0.20788 0.000001000.00000 60 D14 -0.01145 0.20788 0.000001000.00000 61 D15 -0.01078 0.21576 0.000001000.00000 62 D16 0.00000 0.21261 0.000001000.00000 63 D17 -0.00066 0.21103 0.000001000.00000 64 D18 0.00000 0.21891 0.000001000.00000 65 D19 0.01078 0.21576 0.000001000.00000 66 D20 -0.05428 -0.09704 0.000001000.00000 67 D21 -0.05227 -0.09610 0.000001000.00000 68 D22 0.01347 -0.08891 0.000001000.00000 69 D23 0.01548 -0.08797 0.000001000.00000 70 D24 -0.16636 -0.08274 0.000001000.00000 71 D25 -0.16435 -0.08180 0.000001000.00000 72 D26 0.01347 -0.08891 0.000001000.00000 73 D27 -0.16636 -0.08274 0.000001000.00000 74 D28 0.01548 -0.08797 0.000001000.00000 75 D29 -0.16435 -0.08180 0.000001000.00000 76 D30 0.05428 -0.09704 0.000001000.00000 77 D31 0.05227 -0.09610 0.000001000.00000 78 D32 0.00000 0.20316 0.000001000.00000 79 D33 0.00066 0.21103 0.000001000.00000 80 D34 0.01145 0.20788 0.000001000.00000 81 D35 -0.01145 0.20788 0.000001000.00000 82 D36 -0.01078 0.21576 0.000001000.00000 83 D37 0.00000 0.21261 0.000001000.00000 84 D38 -0.00066 0.21103 0.000001000.00000 85 D39 0.00000 0.21891 0.000001000.00000 86 D40 0.01078 0.21576 0.000001000.00000 87 D41 -0.05428 -0.09704 0.000001000.00000 88 D42 -0.05227 -0.09610 0.000001000.00000 RFO step: Lambda0=6.001507909D-03 Lambda=-9.94691796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756326 RMS(Int)= 0.00006240 Iteration 2 RMS(Cart)= 0.00006476 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 ClnCor: largest displacement from symmetrization is 1.41D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60964 0.00024 0.00000 0.00118 0.00040 2.61004 R2 2.02926 -0.00046 0.00000 -0.00061 -0.00061 2.02866 R3 2.04976 -0.00772 0.00000 -0.02055 -0.01446 2.03530 R4 2.60964 0.00024 0.00000 0.00107 0.00040 2.61004 R5 2.03397 0.00033 0.00000 0.00078 0.00078 2.03476 R6 4.04565 0.00098 0.00000 0.00541 0.00621 4.05186 R7 2.02926 -0.00046 0.00000 -0.00061 -0.00061 2.02866 R8 2.04976 -0.00772 0.00000 -0.02055 -0.01446 2.03530 R9 2.60964 0.00024 0.00000 0.00118 0.00040 2.61004 R10 2.04976 -0.00772 0.00000 -0.02055 -0.01446 2.03530 R11 2.02926 -0.00046 0.00000 -0.00061 -0.00061 2.02866 R12 2.60964 0.00024 0.00000 0.00107 0.00040 2.61004 R13 2.03397 0.00033 0.00000 0.00078 0.00078 2.03476 R14 2.04976 -0.00772 0.00000 -0.02055 -0.01446 2.03530 R15 2.02926 -0.00046 0.00000 -0.00061 -0.00061 2.02866 R16 4.04565 0.00098 0.00000 0.00541 0.00621 4.05186 A1 2.08893 -0.00009 0.00000 -0.00001 -0.00018 2.08875 A2 2.06210 0.00087 0.00000 0.01167 0.00799 2.07009 A3 2.02142 -0.00117 0.00000 -0.01596 -0.01061 2.01080 A4 2.13045 -0.00128 0.00000 -0.00770 -0.00544 2.12502 A5 2.04647 0.00063 0.00000 0.00514 0.00384 2.05031 A6 2.04647 0.00063 0.00000 0.00498 0.00384 2.05031 A7 1.80134 0.00026 0.00000 0.00060 0.00065 1.80199 A8 2.08893 -0.00009 0.00000 0.00039 -0.00018 2.08875 A9 2.06210 0.00087 0.00000 0.01132 0.00799 2.07009 A10 1.75569 0.00024 0.00000 0.00263 0.00189 1.75758 A11 1.59076 0.00026 0.00000 0.00481 0.00281 1.59357 A12 2.02142 -0.00117 0.00000 -0.01591 -0.01061 2.01080 A13 1.80134 0.00026 0.00000 0.00092 0.00065 1.80199 A14 1.59076 0.00026 0.00000 0.00432 0.00281 1.59357 A15 1.75569 0.00024 0.00000 0.00300 0.00189 1.75758 A16 2.06210 0.00087 0.00000 0.01167 0.00799 2.07009 A17 2.08893 -0.00009 0.00000 -0.00001 -0.00018 2.08875 A18 2.02142 -0.00117 0.00000 -0.01596 -0.01061 2.01080 A19 2.13045 -0.00128 0.00000 -0.00770 -0.00544 2.12502 A20 2.04647 0.00063 0.00000 0.00514 0.00384 2.05031 A21 2.04647 0.00063 0.00000 0.00498 0.00384 2.05031 A22 2.06210 0.00087 0.00000 0.01132 0.00799 2.07009 A23 2.08893 -0.00009 0.00000 0.00039 -0.00018 2.08875 A24 2.02142 -0.00117 0.00000 -0.01591 -0.01061 2.01080 A25 1.80134 0.00026 0.00000 0.00092 0.00065 1.80199 A26 1.75569 0.00024 0.00000 0.00300 0.00189 1.75758 A27 1.59076 0.00026 0.00000 0.00432 0.00281 1.59357 A28 1.80134 0.00026 0.00000 0.00060 0.00065 1.80199 A29 1.59076 0.00026 0.00000 0.00481 0.00281 1.59357 A30 1.75569 0.00024 0.00000 0.00263 0.00189 1.75758 D1 3.06255 0.00060 0.00000 0.00533 0.00434 3.06689 D2 0.29578 0.00051 0.00000 -0.00315 -0.00340 0.29239 D3 -0.58727 -0.00057 0.00000 -0.00835 -0.00464 -0.59190 D4 2.92915 -0.00067 0.00000 -0.01683 -0.01237 2.91678 D5 -1.13293 -0.00016 0.00000 -0.00434 -0.00162 -1.13455 D6 -3.06255 -0.00060 0.00000 -0.00820 -0.00434 -3.06689 D7 0.58727 0.00057 0.00000 0.00527 0.00464 0.59190 D8 1.63384 -0.00006 0.00000 0.00417 0.00612 1.63995 D9 -0.29578 -0.00051 0.00000 0.00031 0.00340 -0.29239 D10 -2.92915 0.00067 0.00000 0.01378 0.01237 -2.91678 D11 0.00000 0.00000 0.00000 0.00352 0.00000 0.00000 D12 2.08218 0.00101 0.00000 0.01699 0.00920 2.09137 D13 -2.16692 -0.00010 0.00000 0.00195 -0.00084 -2.16775 D14 2.16692 0.00010 0.00000 0.00526 0.00084 2.16775 D15 -2.03409 0.00112 0.00000 0.01873 0.01003 -2.02406 D16 0.00000 0.00000 0.00000 0.00369 0.00000 0.00000 D17 -2.08218 -0.00101 0.00000 -0.00968 -0.00920 -2.09137 D18 0.00000 0.00000 0.00000 0.00379 0.00000 0.00000 D19 2.03409 -0.00112 0.00000 -0.01125 -0.01003 2.02406 D20 1.13293 0.00016 0.00000 0.00097 0.00162 1.13455 D21 -1.63384 0.00006 0.00000 -0.00750 -0.00612 -1.63995 D22 -0.58727 -0.00057 0.00000 -0.00835 -0.00464 -0.59190 D23 2.92915 -0.00067 0.00000 -0.01683 -0.01237 2.91678 D24 3.06255 0.00060 0.00000 0.00533 0.00434 3.06689 D25 0.29578 0.00051 0.00000 -0.00315 -0.00340 0.29239 D26 0.58727 0.00057 0.00000 0.00527 0.00464 0.59190 D27 -3.06255 -0.00060 0.00000 -0.00820 -0.00434 -3.06689 D28 -2.92915 0.00067 0.00000 0.01378 0.01237 -2.91678 D29 -0.29578 -0.00051 0.00000 0.00031 0.00340 -0.29239 D30 1.13293 0.00016 0.00000 0.00097 0.00162 1.13455 D31 -1.63384 0.00006 0.00000 -0.00750 -0.00612 -1.63995 D32 0.00000 0.00000 0.00000 0.00352 0.00000 0.00000 D33 -2.08218 -0.00101 0.00000 -0.00968 -0.00920 -2.09137 D34 2.16692 0.00010 0.00000 0.00526 0.00084 2.16775 D35 -2.16692 -0.00010 0.00000 0.00195 -0.00084 -2.16775 D36 2.03409 -0.00112 0.00000 -0.01125 -0.01003 2.02406 D37 0.00000 0.00000 0.00000 0.00369 0.00000 0.00000 D38 2.08218 0.00101 0.00000 0.01699 0.00920 2.09137 D39 0.00000 0.00000 0.00000 0.00379 0.00000 0.00000 D40 -2.03409 0.00112 0.00000 0.01873 0.01003 -2.02406 D41 -1.13293 -0.00016 0.00000 -0.00434 -0.00162 -1.13455 D42 1.63384 -0.00006 0.00000 0.00417 0.00612 1.63995 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.017209 0.001800 NO RMS Displacement 0.005498 0.001200 NO Predicted change in Energy=-4.533549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461073 3.542692 -0.108613 2 6 0 -1.211571 2.384972 -0.044732 3 6 0 -0.678998 1.198157 0.419465 4 6 0 0.822768 0.730364 -1.037674 5 6 0 0.733522 1.779086 -1.932024 6 6 0 1.040694 3.074900 -1.565752 7 1 0 -0.887041 4.429180 -0.538883 8 1 0 -2.088151 2.326234 -0.667259 9 1 0 0.106399 1.642643 -2.796595 10 1 0 1.824874 3.234948 -0.845026 11 1 0 0.893973 3.874402 -2.266972 12 1 0 0.288751 3.713442 0.645449 13 1 0 -1.270588 0.302822 0.390529 14 1 0 0.058436 1.235614 1.203549 15 1 0 1.594559 0.757120 -0.286925 16 1 0 0.510426 -0.251955 -1.337560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381175 0.000000 3 C 2.413132 1.381175 0.000000 4 C 3.228094 2.803961 2.144152 0.000000 5 C 2.803961 2.777113 2.803961 1.381175 0.000000 6 C 2.144152 2.803961 3.228094 2.413132 1.381175 7 H 1.073518 2.127977 3.376569 4.105298 3.404419 8 H 2.106950 1.076746 2.106950 3.340278 3.140198 9 H 3.340278 3.140198 3.340278 2.106950 1.076746 10 H 2.421273 3.253141 3.466530 2.704490 2.119469 11 H 2.569960 3.404419 4.105298 3.376569 2.127977 12 H 1.077033 2.119469 2.704490 3.466530 3.253141 13 H 3.376569 2.127977 1.073518 2.569960 3.404419 14 H 2.704490 2.119469 1.077033 2.421273 3.253141 15 H 3.466530 3.253141 2.421273 1.077033 2.119469 16 H 4.105298 3.404419 2.569960 1.073518 2.127977 6 7 8 9 10 6 C 0.000000 7 H 2.569960 0.000000 8 H 3.340278 2.425185 0.000000 9 H 2.106950 3.721420 3.133276 0.000000 10 H 1.077033 2.978993 4.021085 3.049133 0.000000 11 H 1.073518 2.542849 3.721420 2.425185 1.815877 12 H 2.421273 1.815877 3.049133 4.021085 2.193204 13 H 4.105298 4.247086 2.425185 3.721420 4.439127 14 H 3.466530 3.758837 3.049133 4.021085 3.363673 15 H 2.704490 4.439127 4.021085 3.049133 2.550324 16 H 3.376569 4.950134 3.721420 2.425185 3.758837 11 12 13 14 15 11 H 0.000000 12 H 2.978993 0.000000 13 H 4.950134 3.758837 0.000000 14 H 4.439127 2.550324 1.815877 0.000000 15 H 3.758837 3.363673 2.978993 2.193204 0.000000 16 H 4.247086 4.439127 2.542849 2.978993 1.815877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206566 1.072076 0.178555 2 6 0 0.000000 1.388557 -0.414473 3 6 0 -1.206566 1.072076 0.178555 4 6 0 -1.206566 -1.072076 0.178555 5 6 0 0.000000 -1.388557 -0.414473 6 6 0 1.206566 -1.072076 0.178555 7 1 0 2.123543 1.271425 -0.342841 8 1 0 0.000000 1.566638 -1.476391 9 1 0 0.000000 -1.566638 -1.476391 10 1 0 1.275162 -1.096602 1.253122 11 1 0 2.123543 -1.271425 -0.342841 12 1 0 1.275162 1.096602 1.253122 13 1 0 -2.123543 1.271425 -0.342841 14 1 0 -1.275162 1.096602 1.253122 15 1 0 -1.275162 -1.096602 1.253122 16 1 0 -2.123543 -1.271425 -0.342841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342645 3.7546805 2.3797464 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7764083849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602735274 A.U. after 9 cycles Convg = 0.3226D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001769698 -0.001139970 0.001030325 2 6 -0.001027324 0.000124038 0.000126743 3 6 0.001981600 0.001139766 0.000516842 4 6 0.000877752 0.001483609 0.001587888 5 6 0.000139171 -0.000239320 -0.001005088 6 6 0.000665850 -0.000796127 0.002101371 7 1 0.000070315 0.000456034 0.000678891 8 1 0.000330928 -0.000042467 -0.000051978 9 1 -0.000056213 0.000078125 0.000323658 10 1 -0.001394798 0.000494956 -0.001825248 11 1 0.000786981 0.000232796 -0.000016478 12 1 -0.001612641 0.000562813 -0.001613879 13 1 0.000015975 -0.000128573 0.000810567 14 1 -0.001748889 -0.000903007 -0.001283721 15 1 -0.001531046 -0.000970864 -0.001495090 16 1 0.000732642 -0.000351811 0.000115197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101371 RMS 0.001011976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002163406 RMS 0.000516171 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01429 0.01593 0.01968 0.02057 Eigenvalues --- 0.04128 0.04154 0.05316 0.05547 0.06302 Eigenvalues --- 0.06321 0.06451 0.06643 0.06745 0.06890 Eigenvalues --- 0.07683 0.07899 0.08191 0.08280 0.08695 Eigenvalues --- 0.09806 0.10319 0.14307 0.14987 0.15008 Eigenvalues --- 0.15877 0.19253 0.24539 0.35958 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36367 0.37220 0.37777 0.39388 0.41521 Eigenvalues --- 0.43185 0.463441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21891 0.21891 0.21575 0.21575 0.21575 D36 D16 D37 D12 D38 1 0.21575 0.21258 0.21258 0.21113 0.21113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00599 2 R2 0.00416 0.00000 0.00000 0.01429 3 R3 0.00346 0.00000 0.00010 0.01593 4 R4 -0.06461 -0.00308 -0.00032 0.01968 5 R5 0.00000 0.00000 0.00000 0.02057 6 R6 0.57944 0.00000 0.00000 0.04128 7 R7 -0.00416 0.00000 0.00000 0.04154 8 R8 -0.00346 0.00000 0.00000 0.05316 9 R9 -0.06461 0.00308 0.00000 0.05547 10 R10 -0.00346 0.00000 0.00000 0.06302 11 R11 -0.00416 0.00000 0.00135 0.06321 12 R12 0.06461 -0.00308 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00346 0.00000 0.00096 0.06745 15 R15 0.00416 0.00000 0.00000 0.06890 16 R16 -0.57944 0.00000 0.00088 0.07683 17 A1 -0.04519 -0.01148 0.00000 0.07899 18 A2 -0.01985 0.00993 0.00000 0.08191 19 A3 -0.01794 -0.00124 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08695 21 A5 -0.01002 0.00457 0.00000 0.09806 22 A6 0.01002 -0.00457 -0.00020 0.10319 23 A7 -0.10821 -0.00929 0.00073 0.14307 24 A8 0.04519 0.01148 0.00000 0.14987 25 A9 0.01985 -0.00993 0.00000 0.15008 26 A10 -0.04612 -0.01061 0.00000 0.15877 27 A11 -0.00927 0.01420 0.00000 0.19253 28 A12 0.01794 0.00124 0.00004 0.24539 29 A13 -0.10821 0.00929 0.00166 0.35958 30 A14 -0.00927 -0.01420 0.00000 0.36030 31 A15 -0.04612 0.01061 0.00000 0.36030 32 A16 0.01985 0.00993 0.00000 0.36030 33 A17 0.04519 -0.01148 0.00000 0.36063 34 A18 0.01794 -0.00124 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.01002 0.00457 0.00000 0.36367 37 A21 -0.01002 -0.00457 -0.00354 0.37220 38 A22 -0.01985 -0.00993 0.00199 0.37777 39 A23 -0.04519 0.01148 0.00000 0.39388 40 A24 -0.01794 0.00124 0.00000 0.41521 41 A25 0.10821 0.00929 0.00000 0.43185 42 A26 0.04612 0.01061 -0.00002 0.46344 43 A27 0.00927 -0.01420 0.000001000.00000 44 A28 0.10821 -0.00929 0.000001000.00000 45 A29 0.00927 0.01420 0.000001000.00000 46 A30 0.04612 -0.01061 0.000001000.00000 47 D1 0.16638 -0.08263 0.000001000.00000 48 D2 0.16438 -0.08172 0.000001000.00000 49 D3 -0.01365 -0.08881 0.000001000.00000 50 D4 -0.01565 -0.08790 0.000001000.00000 51 D5 0.05464 -0.09693 0.000001000.00000 52 D6 0.16638 -0.08263 0.000001000.00000 53 D7 -0.01365 -0.08881 0.000001000.00000 54 D8 0.05264 -0.09602 0.000001000.00000 55 D9 0.16438 -0.08172 0.000001000.00000 56 D10 -0.01565 -0.08789 0.000001000.00000 57 D11 0.00000 0.20334 0.000001000.00000 58 D12 0.00056 0.21113 0.000001000.00000 59 D13 0.01146 0.20796 0.000001000.00000 60 D14 -0.01146 0.20796 0.000001000.00000 61 D15 -0.01091 0.21575 0.000001000.00000 62 D16 0.00000 0.21258 0.000001000.00000 63 D17 -0.00056 0.21113 0.000001000.00000 64 D18 0.00000 0.21891 0.000001000.00000 65 D19 0.01091 0.21575 0.000001000.00000 66 D20 -0.05464 -0.09693 0.000001000.00000 67 D21 -0.05264 -0.09602 0.000001000.00000 68 D22 0.01365 -0.08881 0.000001000.00000 69 D23 0.01565 -0.08790 0.000001000.00000 70 D24 -0.16638 -0.08263 0.000001000.00000 71 D25 -0.16438 -0.08172 0.000001000.00000 72 D26 0.01365 -0.08881 0.000001000.00000 73 D27 -0.16638 -0.08263 0.000001000.00000 74 D28 0.01565 -0.08789 0.000001000.00000 75 D29 -0.16438 -0.08172 0.000001000.00000 76 D30 0.05464 -0.09693 0.000001000.00000 77 D31 0.05264 -0.09602 0.000001000.00000 78 D32 0.00000 0.20334 0.000001000.00000 79 D33 0.00056 0.21113 0.000001000.00000 80 D34 0.01146 0.20796 0.000001000.00000 81 D35 -0.01146 0.20796 0.000001000.00000 82 D36 -0.01091 0.21575 0.000001000.00000 83 D37 0.00000 0.21258 0.000001000.00000 84 D38 -0.00056 0.21113 0.000001000.00000 85 D39 0.00000 0.21891 0.000001000.00000 86 D40 0.01091 0.21575 0.000001000.00000 87 D41 -0.05464 -0.09693 0.000001000.00000 88 D42 -0.05264 -0.09602 0.000001000.00000 RFO step: Lambda0=5.992909475D-03 Lambda=-1.14236406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290158 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 7.40D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 0.00005 0.00000 0.00073 0.00033 2.61037 R2 2.02866 0.00008 0.00000 0.00063 0.00063 2.02928 R3 2.03530 -0.00216 0.00000 -0.00555 -0.00237 2.03293 R4 2.61004 0.00005 0.00000 0.00068 0.00033 2.61037 R5 2.03476 -0.00024 0.00000 -0.00062 -0.00062 2.03414 R6 4.05186 0.00016 0.00000 -0.00574 -0.00533 4.04653 R7 2.02866 0.00008 0.00000 0.00063 0.00063 2.02928 R8 2.03530 -0.00216 0.00000 -0.00555 -0.00237 2.03293 R9 2.61004 0.00005 0.00000 0.00073 0.00033 2.61037 R10 2.03530 -0.00216 0.00000 -0.00555 -0.00237 2.03293 R11 2.02866 0.00008 0.00000 0.00063 0.00063 2.02928 R12 2.61004 0.00005 0.00000 0.00068 0.00033 2.61037 R13 2.03476 -0.00024 0.00000 -0.00062 -0.00062 2.03414 R14 2.03530 -0.00216 0.00000 -0.00555 -0.00237 2.03293 R15 2.02866 0.00008 0.00000 0.00063 0.00063 2.02928 R16 4.05186 0.00016 0.00000 -0.00574 -0.00533 4.04653 A1 2.08875 -0.00004 0.00000 -0.00021 -0.00031 2.08845 A2 2.07009 0.00037 0.00000 0.00470 0.00277 2.07286 A3 2.01080 -0.00050 0.00000 -0.00771 -0.00491 2.00589 A4 2.12502 -0.00005 0.00000 -0.00217 -0.00098 2.12404 A5 2.05031 0.00001 0.00000 0.00086 0.00018 2.05049 A6 2.05031 0.00001 0.00000 0.00077 0.00018 2.05049 A7 1.80199 0.00005 0.00000 0.00110 0.00114 1.80312 A8 2.08875 -0.00004 0.00000 0.00000 -0.00031 2.08845 A9 2.07009 0.00037 0.00000 0.00452 0.00277 2.07286 A10 1.75758 0.00027 0.00000 0.00308 0.00269 1.76027 A11 1.59357 0.00000 0.00000 0.00186 0.00082 1.59439 A12 2.01080 -0.00050 0.00000 -0.00769 -0.00491 2.00589 A13 1.80199 0.00005 0.00000 0.00127 0.00114 1.80312 A14 1.59357 0.00000 0.00000 0.00160 0.00082 1.59439 A15 1.75758 0.00027 0.00000 0.00328 0.00269 1.76027 A16 2.07009 0.00037 0.00000 0.00470 0.00277 2.07286 A17 2.08875 -0.00004 0.00000 -0.00021 -0.00031 2.08845 A18 2.01080 -0.00050 0.00000 -0.00771 -0.00491 2.00589 A19 2.12502 -0.00005 0.00000 -0.00217 -0.00098 2.12404 A20 2.05031 0.00001 0.00000 0.00086 0.00018 2.05049 A21 2.05031 0.00001 0.00000 0.00077 0.00018 2.05049 A22 2.07009 0.00037 0.00000 0.00452 0.00277 2.07286 A23 2.08875 -0.00004 0.00000 0.00000 -0.00031 2.08845 A24 2.01080 -0.00050 0.00000 -0.00769 -0.00491 2.00589 A25 1.80199 0.00005 0.00000 0.00127 0.00114 1.80312 A26 1.75758 0.00027 0.00000 0.00328 0.00269 1.76027 A27 1.59357 0.00000 0.00000 0.00160 0.00082 1.59439 A28 1.80199 0.00005 0.00000 0.00110 0.00114 1.80312 A29 1.59357 0.00000 0.00000 0.00186 0.00082 1.59439 A30 1.75758 0.00027 0.00000 0.00308 0.00269 1.76027 D1 3.06689 0.00028 0.00000 0.00269 0.00217 3.06906 D2 0.29239 0.00036 0.00000 0.00414 0.00401 0.29640 D3 -0.59190 -0.00022 0.00000 -0.00633 -0.00438 -0.59629 D4 2.91678 -0.00015 0.00000 -0.00488 -0.00254 2.91424 D5 -1.13455 0.00007 0.00000 0.00041 0.00183 -1.13272 D6 -3.06689 -0.00028 0.00000 -0.00419 -0.00217 -3.06906 D7 0.59190 0.00022 0.00000 0.00472 0.00438 0.59629 D8 1.63995 -0.00001 0.00000 -0.00103 -0.00001 1.63994 D9 -0.29239 -0.00036 0.00000 -0.00563 -0.00401 -0.29640 D10 -2.91678 0.00015 0.00000 0.00328 0.00254 -2.91424 D11 0.00000 0.00000 0.00000 0.00185 0.00000 0.00000 D12 2.09137 0.00039 0.00000 0.00739 0.00330 2.09468 D13 -2.16775 -0.00008 0.00000 0.00023 -0.00123 -2.16898 D14 2.16775 0.00008 0.00000 0.00354 0.00123 2.16898 D15 -2.02406 0.00048 0.00000 0.00909 0.00453 -2.01953 D16 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D17 -2.09137 -0.00039 0.00000 -0.00356 -0.00330 -2.09468 D18 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D19 2.02406 -0.00048 0.00000 -0.00517 -0.00453 2.01953 D20 1.13455 -0.00007 0.00000 -0.00216 -0.00183 1.13272 D21 -1.63995 0.00001 0.00000 -0.00071 0.00001 -1.63994 D22 -0.59190 -0.00022 0.00000 -0.00633 -0.00438 -0.59629 D23 2.91678 -0.00015 0.00000 -0.00488 -0.00254 2.91424 D24 3.06689 0.00028 0.00000 0.00269 0.00217 3.06906 D25 0.29239 0.00036 0.00000 0.00414 0.00401 0.29640 D26 0.59190 0.00022 0.00000 0.00472 0.00438 0.59629 D27 -3.06689 -0.00028 0.00000 -0.00419 -0.00217 -3.06906 D28 -2.91678 0.00015 0.00000 0.00328 0.00254 -2.91424 D29 -0.29239 -0.00036 0.00000 -0.00563 -0.00401 -0.29640 D30 1.13455 -0.00007 0.00000 -0.00216 -0.00183 1.13272 D31 -1.63995 0.00001 0.00000 -0.00071 0.00001 -1.63994 D32 0.00000 0.00000 0.00000 0.00185 0.00000 0.00000 D33 -2.09137 -0.00039 0.00000 -0.00356 -0.00330 -2.09468 D34 2.16775 0.00008 0.00000 0.00354 0.00123 2.16898 D35 -2.16775 -0.00008 0.00000 0.00023 -0.00123 -2.16898 D36 2.02406 -0.00048 0.00000 -0.00517 -0.00453 2.01953 D37 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D38 2.09137 0.00039 0.00000 0.00739 0.00330 2.09468 D39 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D40 -2.02406 0.00048 0.00000 0.00909 0.00453 -2.01953 D41 -1.13455 0.00007 0.00000 0.00041 0.00183 -1.13272 D42 1.63995 -0.00001 0.00000 -0.00103 -0.00001 1.63994 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.006579 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-4.491821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460425 3.542168 -0.109852 2 6 0 -1.211952 2.384971 -0.044897 3 6 0 -0.678318 1.197982 0.418147 4 6 0 0.821473 0.730805 -1.037075 5 6 0 0.733358 1.779016 -1.932400 6 6 0 1.039366 3.074991 -1.565074 7 1 0 -0.887508 4.429848 -0.537380 8 1 0 -2.088589 2.326381 -0.666791 9 1 0 0.106881 1.642503 -2.797019 10 1 0 1.823392 3.238069 -0.846736 11 1 0 0.895600 3.874419 -2.267500 12 1 0 0.288049 3.716321 0.642982 13 1 0 -1.271105 0.302949 0.392154 14 1 0 0.057143 1.232133 1.202515 15 1 0 1.592486 0.753881 -0.287203 16 1 0 0.512003 -0.252480 -1.337966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381347 0.000000 3 C 2.412772 1.381347 0.000000 4 C 3.225952 2.802767 2.141331 0.000000 5 C 2.802767 2.777423 2.802767 1.381347 0.000000 6 C 2.141331 2.802767 3.225952 2.412772 1.381347 7 H 1.073851 2.128222 3.376648 4.105269 3.405906 8 H 2.106950 1.076418 2.106950 3.339376 3.140821 9 H 3.339376 3.140821 3.339376 2.106950 1.076418 10 H 2.418945 3.253312 3.467051 2.706741 2.120301 11 H 2.569949 3.405906 4.105269 3.376648 2.128222 12 H 1.075780 2.120301 2.706741 3.467051 3.253312 13 H 3.376648 2.128222 1.073851 2.569949 3.405906 14 H 2.706741 2.120301 1.075780 2.418945 3.253312 15 H 3.467051 3.253312 2.418945 1.075780 2.120301 16 H 4.105269 3.405906 2.569949 1.073851 2.128222 6 7 8 9 10 6 C 0.000000 7 H 2.569949 0.000000 8 H 3.339376 2.425679 0.000000 9 H 2.106950 3.723449 3.134589 0.000000 10 H 1.075780 2.977418 4.020840 3.048910 0.000000 11 H 1.073851 2.545838 3.723449 2.425679 1.812267 12 H 2.418945 1.812267 3.048910 4.020840 2.192091 13 H 4.105269 4.247644 2.425679 3.723449 4.441362 14 H 3.467051 3.760982 3.048910 4.020840 3.367915 15 H 2.706741 4.441362 4.020840 3.048910 2.556871 16 H 3.376648 4.952148 3.723449 2.425679 3.760982 11 12 13 14 15 11 H 0.000000 12 H 2.977418 0.000000 13 H 4.952148 3.760982 0.000000 14 H 4.441362 2.556871 1.812267 0.000000 15 H 3.760982 3.367915 2.977418 2.192091 0.000000 16 H 4.247644 4.441362 2.545838 2.977418 1.812267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206386 1.070665 0.178538 2 6 0 0.000000 1.388712 -0.414419 3 6 0 -1.206386 1.070665 0.178538 4 6 0 -1.206386 -1.070665 0.178538 5 6 0 0.000000 -1.388712 -0.414419 6 6 0 1.206386 -1.070665 0.178538 7 1 0 2.123822 1.272919 -0.341617 8 1 0 0.000000 1.567295 -1.475920 9 1 0 0.000000 -1.567295 -1.475920 10 1 0 1.278435 -1.096046 1.251603 11 1 0 2.123822 -1.272919 -0.341617 12 1 0 1.278435 1.096046 1.251603 13 1 0 -2.123822 1.272919 -0.341617 14 1 0 -1.278435 1.096046 1.251603 15 1 0 -1.278435 -1.096046 1.251603 16 1 0 -2.123822 -1.272919 -0.341617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344772 3.7586754 2.3808957 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8219505803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602783663 A.U. after 8 cycles Convg = 0.3272D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000852515 -0.000433891 0.000457196 2 6 -0.000406600 0.000139217 0.000450293 3 6 0.000932820 0.000430069 0.000262600 4 6 0.000399030 0.000596342 0.000780527 5 6 0.000463536 -0.000131826 -0.000393985 6 6 0.000318725 -0.000267618 0.000975124 7 1 0.000029845 0.000155364 0.000409818 8 1 0.000152547 -0.000045852 -0.000140621 9 1 -0.000145000 0.000046832 0.000148084 10 1 -0.000772152 0.000152961 -0.000994490 11 1 0.000438178 0.000028170 0.000013618 12 1 -0.000914551 0.000197317 -0.000856322 13 1 0.000018292 0.000031079 0.000437811 14 1 -0.000968105 -0.000378846 -0.000726549 15 1 -0.000825707 -0.000423202 -0.000864716 16 1 0.000426626 -0.000096115 0.000041612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994490 RMS 0.000511695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001203613 RMS 0.000282708 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01426 0.01709 0.01802 0.02058 Eigenvalues --- 0.04130 0.04146 0.05314 0.05494 0.05539 Eigenvalues --- 0.06297 0.06456 0.06643 0.06893 0.07033 Eigenvalues --- 0.07642 0.07887 0.08192 0.08283 0.08697 Eigenvalues --- 0.09823 0.10274 0.12654 0.14976 0.14997 Eigenvalues --- 0.15896 0.19255 0.23929 0.35941 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36367 0.37015 0.38245 0.39380 0.41515 Eigenvalues --- 0.43181 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21887 0.21887 0.21568 0.21568 0.21568 D19 D37 D16 D38 D12 1 0.21568 0.21249 0.21249 0.21113 0.21113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00600 2 R2 0.00416 0.00000 0.00000 0.01426 3 R3 0.00346 0.00000 0.00006 0.01709 4 R4 -0.06461 -0.00308 -0.00030 0.01802 5 R5 0.00000 0.00000 0.00000 0.02058 6 R6 0.57945 0.00000 0.00000 0.04130 7 R7 -0.00416 0.00000 0.00000 0.04146 8 R8 -0.00346 0.00000 0.00000 0.05314 9 R9 -0.06461 0.00308 0.00077 0.05494 10 R10 -0.00346 0.00000 0.00000 0.05539 11 R11 -0.00416 0.00000 0.00000 0.06297 12 R12 0.06461 -0.00308 0.00000 0.06456 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00346 0.00000 0.00000 0.06893 15 R15 0.00416 0.00000 0.00040 0.07033 16 R16 -0.57945 0.00000 -0.00032 0.07642 17 A1 -0.04558 -0.01145 0.00000 0.07887 18 A2 -0.02012 0.00990 0.00000 0.08192 19 A3 -0.01807 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08697 21 A5 -0.00997 0.00460 0.00000 0.09823 22 A6 0.00997 -0.00460 0.00009 0.10274 23 A7 -0.10820 -0.00924 0.00043 0.12654 24 A8 0.04558 0.01145 0.00000 0.14976 25 A9 0.02012 -0.00990 0.00000 0.14997 26 A10 -0.04612 -0.01058 0.00000 0.15896 27 A11 -0.00904 0.01420 0.00000 0.19255 28 A12 0.01807 0.00123 0.00017 0.23929 29 A13 -0.10820 0.00924 0.00075 0.35941 30 A14 -0.00904 -0.01420 0.00000 0.36030 31 A15 -0.04612 0.01058 0.00000 0.36030 32 A16 0.02012 0.00990 0.00000 0.36030 33 A17 0.04558 -0.01145 0.00000 0.36063 34 A18 0.01807 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00997 0.00460 0.00000 0.36367 37 A21 -0.00997 -0.00460 -0.00143 0.37015 38 A22 -0.02012 -0.00990 0.00180 0.38245 39 A23 -0.04558 0.01145 0.00000 0.39380 40 A24 -0.01807 0.00123 0.00000 0.41515 41 A25 0.10820 0.00924 0.00000 0.43181 42 A26 0.04612 0.01058 0.00009 0.46157 43 A27 0.00904 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00924 0.000001000.00000 45 A29 0.00904 0.01420 0.000001000.00000 46 A30 0.04612 -0.01058 0.000001000.00000 47 D1 0.16629 -0.08274 0.000001000.00000 48 D2 0.16429 -0.08182 0.000001000.00000 49 D3 -0.01373 -0.08885 0.000001000.00000 50 D4 -0.01573 -0.08792 0.000001000.00000 51 D5 0.05465 -0.09698 0.000001000.00000 52 D6 0.16629 -0.08274 0.000001000.00000 53 D7 -0.01373 -0.08885 0.000001000.00000 54 D8 0.05264 -0.09605 0.000001000.00000 55 D9 0.16429 -0.08182 0.000001000.00000 56 D10 -0.01573 -0.08792 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 0.00061 0.21113 0.000001000.00000 59 D13 0.01164 0.20794 0.000001000.00000 60 D14 -0.01164 0.20794 0.000001000.00000 61 D15 -0.01103 0.21568 0.000001000.00000 62 D16 0.00000 0.21249 0.000001000.00000 63 D17 -0.00061 0.21113 0.000001000.00000 64 D18 0.00000 0.21887 0.000001000.00000 65 D19 0.01103 0.21568 0.000001000.00000 66 D20 -0.05465 -0.09698 0.000001000.00000 67 D21 -0.05264 -0.09605 0.000001000.00000 68 D22 0.01373 -0.08885 0.000001000.00000 69 D23 0.01573 -0.08792 0.000001000.00000 70 D24 -0.16629 -0.08274 0.000001000.00000 71 D25 -0.16429 -0.08182 0.000001000.00000 72 D26 0.01373 -0.08885 0.000001000.00000 73 D27 -0.16629 -0.08274 0.000001000.00000 74 D28 0.01573 -0.08792 0.000001000.00000 75 D29 -0.16429 -0.08182 0.000001000.00000 76 D30 0.05465 -0.09698 0.000001000.00000 77 D31 0.05264 -0.09605 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 0.00061 0.21113 0.000001000.00000 80 D34 0.01164 0.20794 0.000001000.00000 81 D35 -0.01164 0.20794 0.000001000.00000 82 D36 -0.01103 0.21568 0.000001000.00000 83 D37 0.00000 0.21249 0.000001000.00000 84 D38 -0.00061 0.21113 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.01103 0.21568 0.000001000.00000 87 D41 -0.05465 -0.09698 0.000001000.00000 88 D42 -0.05264 -0.09605 0.000001000.00000 RFO step: Lambda0=5.995346621D-03 Lambda=-3.66998723D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192251 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 4.85D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 -0.00004 0.00000 0.00018 -0.00009 2.61028 R2 2.02928 -0.00005 0.00000 0.00012 0.00012 2.02941 R3 2.03293 -0.00120 0.00000 -0.00304 -0.00096 2.03197 R4 2.61037 -0.00004 0.00000 0.00014 -0.00009 2.61028 R5 2.03414 -0.00004 0.00000 0.00001 0.00001 2.03414 R6 4.04653 0.00022 0.00000 -0.00245 -0.00218 4.04435 R7 2.02928 -0.00005 0.00000 0.00012 0.00012 2.02941 R8 2.03293 -0.00120 0.00000 -0.00304 -0.00096 2.03197 R9 2.61037 -0.00004 0.00000 0.00018 -0.00009 2.61028 R10 2.03293 -0.00120 0.00000 -0.00304 -0.00096 2.03197 R11 2.02928 -0.00005 0.00000 0.00012 0.00012 2.02941 R12 2.61037 -0.00004 0.00000 0.00014 -0.00009 2.61028 R13 2.03414 -0.00004 0.00000 0.00001 0.00001 2.03414 R14 2.03293 -0.00120 0.00000 -0.00304 -0.00096 2.03197 R15 2.02928 -0.00005 0.00000 0.00012 0.00012 2.02941 R16 4.04653 0.00022 0.00000 -0.00245 -0.00218 4.04435 A1 2.08845 -0.00003 0.00000 -0.00019 -0.00025 2.08819 A2 2.07286 0.00013 0.00000 0.00171 0.00045 2.07331 A3 2.00589 -0.00022 0.00000 -0.00428 -0.00244 2.00345 A4 2.12404 0.00003 0.00000 -0.00067 0.00011 2.12414 A5 2.05049 -0.00003 0.00000 -0.00027 -0.00072 2.04978 A6 2.05049 -0.00003 0.00000 -0.00033 -0.00072 2.04978 A7 1.80312 0.00003 0.00000 0.00097 0.00099 1.80412 A8 2.08845 -0.00003 0.00000 -0.00005 -0.00025 2.08819 A9 2.07286 0.00013 0.00000 0.00159 0.00045 2.07331 A10 1.76027 0.00017 0.00000 0.00306 0.00281 1.76308 A11 1.59439 0.00001 0.00000 0.00115 0.00048 1.59487 A12 2.00589 -0.00022 0.00000 -0.00426 -0.00244 2.00345 A13 1.80312 0.00003 0.00000 0.00108 0.00099 1.80412 A14 1.59439 0.00001 0.00000 0.00098 0.00048 1.59487 A15 1.76027 0.00017 0.00000 0.00319 0.00281 1.76308 A16 2.07286 0.00013 0.00000 0.00171 0.00045 2.07331 A17 2.08845 -0.00003 0.00000 -0.00019 -0.00025 2.08819 A18 2.00589 -0.00022 0.00000 -0.00428 -0.00244 2.00345 A19 2.12404 0.00003 0.00000 -0.00067 0.00011 2.12414 A20 2.05049 -0.00003 0.00000 -0.00027 -0.00072 2.04978 A21 2.05049 -0.00003 0.00000 -0.00033 -0.00072 2.04978 A22 2.07286 0.00013 0.00000 0.00159 0.00045 2.07331 A23 2.08845 -0.00003 0.00000 -0.00005 -0.00025 2.08819 A24 2.00589 -0.00022 0.00000 -0.00426 -0.00244 2.00345 A25 1.80312 0.00003 0.00000 0.00108 0.00099 1.80412 A26 1.76027 0.00017 0.00000 0.00319 0.00281 1.76308 A27 1.59439 0.00001 0.00000 0.00098 0.00048 1.59487 A28 1.80312 0.00003 0.00000 0.00097 0.00099 1.80412 A29 1.59439 0.00001 0.00000 0.00115 0.00048 1.59487 A30 1.76027 0.00017 0.00000 0.00306 0.00281 1.76308 D1 3.06906 0.00015 0.00000 0.00228 0.00193 3.07099 D2 0.29640 0.00024 0.00000 0.00620 0.00611 0.30250 D3 -0.59629 -0.00016 0.00000 -0.00472 -0.00344 -0.59973 D4 2.91424 -0.00006 0.00000 -0.00080 0.00073 2.91497 D5 -1.13272 0.00008 0.00000 0.00120 0.00214 -1.13058 D6 -3.06906 -0.00015 0.00000 -0.00326 -0.00193 -3.07099 D7 0.59629 0.00016 0.00000 0.00367 0.00344 0.59973 D8 1.63994 -0.00001 0.00000 -0.00271 -0.00204 1.63790 D9 -0.29640 -0.00024 0.00000 -0.00717 -0.00611 -0.30250 D10 -2.91424 0.00006 0.00000 -0.00024 -0.00073 -2.91497 D11 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D12 2.09468 0.00015 0.00000 0.00345 0.00077 2.09545 D13 -2.16898 -0.00006 0.00000 -0.00034 -0.00129 -2.17027 D14 2.16898 0.00006 0.00000 0.00281 0.00129 2.17027 D15 -2.01953 0.00021 0.00000 0.00505 0.00206 -2.01747 D16 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D17 -2.09468 -0.00015 0.00000 -0.00094 -0.00077 -2.09545 D18 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 D19 2.01953 -0.00021 0.00000 -0.00248 -0.00206 2.01747 D20 1.13272 -0.00008 0.00000 -0.00235 -0.00214 1.13058 D21 -1.63994 0.00001 0.00000 0.00156 0.00204 -1.63790 D22 -0.59629 -0.00016 0.00000 -0.00472 -0.00344 -0.59973 D23 2.91424 -0.00006 0.00000 -0.00080 0.00073 2.91497 D24 3.06906 0.00015 0.00000 0.00228 0.00193 3.07099 D25 0.29640 0.00024 0.00000 0.00620 0.00611 0.30250 D26 0.59629 0.00016 0.00000 0.00367 0.00344 0.59973 D27 -3.06906 -0.00015 0.00000 -0.00326 -0.00193 -3.07099 D28 -2.91424 0.00006 0.00000 -0.00024 -0.00073 -2.91497 D29 -0.29640 -0.00024 0.00000 -0.00717 -0.00611 -0.30250 D30 1.13272 -0.00008 0.00000 -0.00235 -0.00214 1.13058 D31 -1.63994 0.00001 0.00000 0.00156 0.00204 -1.63790 D32 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D33 -2.09468 -0.00015 0.00000 -0.00094 -0.00077 -2.09545 D34 2.16898 0.00006 0.00000 0.00281 0.00129 2.17027 D35 -2.16898 -0.00006 0.00000 -0.00034 -0.00129 -2.17027 D36 2.01953 -0.00021 0.00000 -0.00248 -0.00206 2.01747 D37 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 D38 2.09468 0.00015 0.00000 0.00345 0.00077 2.09545 D39 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 D40 -2.01953 0.00021 0.00000 0.00505 0.00206 -2.01747 D41 -1.13272 0.00008 0.00000 0.00120 0.00214 -1.13058 D42 1.63994 -0.00001 0.00000 -0.00271 -0.00204 1.63790 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.003704 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.277992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460409 3.541987 -0.110627 2 6 0 -1.212289 2.385158 -0.044203 3 6 0 -0.678301 1.197811 0.417370 4 6 0 0.820681 0.730885 -1.037067 5 6 0 0.734069 1.778877 -1.932723 6 6 0 1.038573 3.075062 -1.565064 7 1 0 -0.888914 4.430352 -0.535466 8 1 0 -2.088022 2.326204 -0.667340 9 1 0 0.106315 1.642679 -2.796470 10 1 0 1.822640 3.239307 -0.847796 11 1 0 0.897549 3.873877 -2.268842 12 1 0 0.287404 3.717525 0.641818 13 1 0 -1.272501 0.303563 0.394044 14 1 0 0.056251 1.230682 1.201949 15 1 0 1.591487 0.752464 -0.287665 16 1 0 0.513963 -0.252912 -1.339333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381300 0.000000 3 C 2.412762 1.381300 0.000000 4 C 3.225178 2.802743 2.140176 0.000000 5 C 2.802743 2.778920 2.802743 1.381300 0.000000 6 C 2.140176 2.802743 3.225178 2.412762 1.381300 7 H 1.073917 2.128080 3.376622 4.106138 3.408331 8 H 2.106462 1.076422 2.106462 3.338008 3.140854 9 H 3.338008 3.140854 3.338008 2.106462 1.076422 10 H 2.418128 3.253633 3.467428 2.707752 2.120120 11 H 2.571399 3.408331 4.106138 3.376622 2.128080 12 H 1.075273 2.120120 2.707752 3.467428 3.253633 13 H 3.376622 2.128080 1.073917 2.571399 3.408331 14 H 2.707752 2.120120 1.075273 2.418128 3.253633 15 H 3.467428 3.253633 2.418128 1.075273 2.120120 16 H 4.106138 3.408331 2.571399 1.073917 2.128080 6 7 8 9 10 6 C 0.000000 7 H 2.571399 0.000000 8 H 3.338008 2.425426 0.000000 9 H 2.106462 3.724747 3.132973 0.000000 10 H 1.075273 2.978030 4.019901 3.048331 0.000000 11 H 1.073917 2.550629 3.724747 2.425426 1.810482 12 H 2.418128 1.810482 3.048331 4.019901 2.191938 13 H 4.106138 4.247530 2.425426 3.724747 4.443045 14 H 3.467428 3.761626 3.048331 4.019901 3.369890 15 H 2.707752 4.443045 4.019901 3.048331 2.559602 16 H 3.376622 4.954515 3.724747 2.425426 3.761626 11 12 13 14 15 11 H 0.000000 12 H 2.978030 0.000000 13 H 4.954515 3.761626 0.000000 14 H 4.443045 2.559602 1.810482 0.000000 15 H 3.761626 3.369890 2.978030 2.191938 0.000000 16 H 4.247530 4.443045 2.550629 2.978030 1.810482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206381 1.070088 0.178274 2 6 0 0.000000 1.389460 -0.413870 3 6 0 -1.206381 1.070088 0.178274 4 6 0 -1.206381 -1.070088 0.178274 5 6 0 0.000000 -1.389460 -0.413870 6 6 0 1.206381 -1.070088 0.178274 7 1 0 2.123765 1.275314 -0.340942 8 1 0 0.000000 1.566486 -1.475635 9 1 0 0.000000 -1.566486 -1.475635 10 1 0 1.279801 -1.095969 1.250725 11 1 0 2.123765 -1.275314 -0.340942 12 1 0 1.279801 1.095969 1.250725 13 1 0 -2.123765 1.275314 -0.340942 14 1 0 -1.279801 1.095969 1.250725 15 1 0 -1.279801 -1.095969 1.250725 16 1 0 -2.123765 -1.275314 -0.340942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350993 3.7591900 2.3806497 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8342029601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602797730 A.U. after 8 cycles Convg = 0.2507D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000614356 -0.000048351 0.000489629 2 6 -0.000291174 0.000008362 -0.000083034 3 6 0.000632172 0.000143327 0.000446456 4 6 0.000480748 0.000190496 0.000593380 5 6 -0.000081987 -0.000056799 -0.000286005 6 6 0.000462931 -0.000001183 0.000636554 7 1 0.000051072 0.000052967 0.000146517 8 1 0.000018172 -0.000001231 0.000002035 9 1 0.000001904 0.000003837 0.000017820 10 1 -0.000520831 0.000059577 -0.000612726 11 1 0.000156631 0.000020086 0.000044095 12 1 -0.000574919 0.000076425 -0.000560245 13 1 0.000046735 0.000006311 0.000157026 14 1 -0.000601096 -0.000205203 -0.000496811 15 1 -0.000547008 -0.000222051 -0.000549292 16 1 0.000152295 -0.000026570 0.000054603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636554 RMS 0.000334499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000779402 RMS 0.000175692 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01425 0.01722 0.01876 0.02061 Eigenvalues --- 0.04130 0.04139 0.05286 0.05313 0.05539 Eigenvalues --- 0.06295 0.06464 0.06648 0.06896 0.07171 Eigenvalues --- 0.07678 0.07877 0.08189 0.08285 0.08702 Eigenvalues --- 0.09838 0.10339 0.10739 0.14956 0.14979 Eigenvalues --- 0.15911 0.19264 0.23032 0.35936 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36367 0.36928 0.38265 0.39380 0.41516 Eigenvalues --- 0.43177 0.458211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21886 0.21886 0.21564 0.21564 0.21564 D36 D16 D37 D12 D38 1 0.21564 0.21241 0.21241 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00308 0.00000 0.00599 2 R2 0.00416 0.00000 0.00000 0.01425 3 R3 0.00346 0.00000 -0.00006 0.01722 4 R4 -0.06460 -0.00308 -0.00007 0.01876 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57949 0.00000 0.00000 0.04130 7 R7 -0.00416 0.00000 0.00000 0.04139 8 R8 -0.00346 0.00000 -0.00024 0.05286 9 R9 -0.06460 0.00308 0.00000 0.05313 10 R10 -0.00346 0.00000 0.00000 0.05539 11 R11 -0.00416 0.00000 0.00000 0.06295 12 R12 0.06460 -0.00308 0.00000 0.06464 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00346 0.00000 0.00000 0.06896 15 R15 0.00416 0.00000 0.00020 0.07171 16 R16 -0.57949 0.00000 0.00020 0.07678 17 A1 -0.04598 -0.01141 0.00000 0.07877 18 A2 -0.02034 0.00987 0.00000 0.08189 19 A3 -0.01824 -0.00123 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.00989 0.00465 0.00000 0.09838 22 A6 0.00989 -0.00465 0.00006 0.10339 23 A7 -0.10821 -0.00919 -0.00002 0.10739 24 A8 0.04598 0.01141 0.00000 0.14956 25 A9 0.02034 -0.00987 0.00000 0.14979 26 A10 -0.04614 -0.01055 0.00000 0.15911 27 A11 -0.00897 0.01420 0.00000 0.19264 28 A12 0.01824 0.00123 -0.00008 0.23032 29 A13 -0.10821 0.00919 0.00046 0.35936 30 A14 -0.00897 -0.01420 0.00000 0.36030 31 A15 -0.04614 0.01055 0.00000 0.36030 32 A16 0.02034 0.00987 0.00000 0.36030 33 A17 0.04598 -0.01141 0.00000 0.36063 34 A18 0.01824 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00989 0.00465 0.00000 0.36367 37 A21 -0.00989 -0.00465 -0.00073 0.36928 38 A22 -0.02034 -0.00987 -0.00131 0.38265 39 A23 -0.04598 0.01141 0.00000 0.39380 40 A24 -0.01824 0.00123 0.00000 0.41516 41 A25 0.10821 0.00919 0.00000 0.43177 42 A26 0.04614 0.01055 0.00033 0.45821 43 A27 0.00897 -0.01420 0.000001000.00000 44 A28 0.10821 -0.00919 0.000001000.00000 45 A29 0.00897 0.01420 0.000001000.00000 46 A30 0.04614 -0.01055 0.000001000.00000 47 D1 0.16619 -0.08281 0.000001000.00000 48 D2 0.16418 -0.08187 0.000001000.00000 49 D3 -0.01373 -0.08884 0.000001000.00000 50 D4 -0.01574 -0.08790 0.000001000.00000 51 D5 0.05459 -0.09699 0.000001000.00000 52 D6 0.16619 -0.08281 0.000001000.00000 53 D7 -0.01373 -0.08884 0.000001000.00000 54 D8 0.05258 -0.09604 0.000001000.00000 55 D9 0.16418 -0.08187 0.000001000.00000 56 D10 -0.01574 -0.08790 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 0.00069 0.21116 0.000001000.00000 59 D13 0.01183 0.20793 0.000001000.00000 60 D14 -0.01183 0.20793 0.000001000.00000 61 D15 -0.01114 0.21564 0.000001000.00000 62 D16 0.00000 0.21241 0.000001000.00000 63 D17 -0.00069 0.21116 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01114 0.21564 0.000001000.00000 66 D20 -0.05459 -0.09699 0.000001000.00000 67 D21 -0.05258 -0.09604 0.000001000.00000 68 D22 0.01373 -0.08884 0.000001000.00000 69 D23 0.01574 -0.08790 0.000001000.00000 70 D24 -0.16619 -0.08281 0.000001000.00000 71 D25 -0.16418 -0.08187 0.000001000.00000 72 D26 0.01373 -0.08884 0.000001000.00000 73 D27 -0.16619 -0.08281 0.000001000.00000 74 D28 0.01574 -0.08790 0.000001000.00000 75 D29 -0.16418 -0.08187 0.000001000.00000 76 D30 0.05459 -0.09699 0.000001000.00000 77 D31 0.05258 -0.09604 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 0.00069 0.21116 0.000001000.00000 80 D34 0.01183 0.20793 0.000001000.00000 81 D35 -0.01183 0.20793 0.000001000.00000 82 D36 -0.01114 0.21564 0.000001000.00000 83 D37 0.00000 0.21241 0.000001000.00000 84 D38 -0.00069 0.21116 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01114 0.21564 0.000001000.00000 87 D41 -0.05459 -0.09699 0.000001000.00000 88 D42 -0.05258 -0.09604 0.000001000.00000 RFO step: Lambda0=5.994201922D-03 Lambda=-9.44996147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087525 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 9.65D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00013 0.00000 0.00033 0.00034 2.61062 R2 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02944 R3 2.03197 -0.00078 0.00000 -0.00198 -0.00202 2.02995 R4 2.61028 0.00013 0.00000 0.00033 0.00034 2.61062 R5 2.03414 -0.00002 0.00000 -0.00011 -0.00011 2.03403 R6 4.04435 0.00007 0.00000 -0.00066 -0.00067 4.04368 R7 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02944 R8 2.03197 -0.00078 0.00000 -0.00198 -0.00202 2.02995 R9 2.61028 0.00013 0.00000 0.00033 0.00034 2.61062 R10 2.03197 -0.00078 0.00000 -0.00198 -0.00202 2.02995 R11 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02944 R12 2.61028 0.00013 0.00000 0.00033 0.00034 2.61062 R13 2.03414 -0.00002 0.00000 -0.00011 -0.00011 2.03403 R14 2.03197 -0.00078 0.00000 -0.00198 -0.00202 2.02995 R15 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02944 R16 4.04435 0.00007 0.00000 -0.00066 -0.00067 4.04368 A1 2.08819 0.00000 0.00000 -0.00013 -0.00013 2.08807 A2 2.07331 0.00008 0.00000 0.00091 0.00094 2.07425 A3 2.00345 -0.00011 0.00000 -0.00169 -0.00173 2.00172 A4 2.12414 -0.00004 0.00000 -0.00016 -0.00018 2.12397 A5 2.04978 0.00002 0.00000 0.00002 0.00003 2.04980 A6 2.04978 0.00002 0.00000 0.00002 0.00003 2.04980 A7 1.80412 0.00001 0.00000 0.00042 0.00042 1.80454 A8 2.08819 0.00000 0.00000 -0.00013 -0.00013 2.08807 A9 2.07331 0.00008 0.00000 0.00092 0.00094 2.07425 A10 1.76308 0.00004 0.00000 0.00108 0.00108 1.76416 A11 1.59487 0.00002 0.00000 0.00021 0.00022 1.59509 A12 2.00345 -0.00011 0.00000 -0.00169 -0.00173 2.00172 A13 1.80412 0.00001 0.00000 0.00042 0.00042 1.80454 A14 1.59487 0.00002 0.00000 0.00021 0.00022 1.59509 A15 1.76308 0.00004 0.00000 0.00108 0.00108 1.76416 A16 2.07331 0.00008 0.00000 0.00091 0.00094 2.07425 A17 2.08819 0.00000 0.00000 -0.00013 -0.00013 2.08807 A18 2.00345 -0.00011 0.00000 -0.00169 -0.00173 2.00172 A19 2.12414 -0.00004 0.00000 -0.00016 -0.00018 2.12397 A20 2.04978 0.00002 0.00000 0.00002 0.00003 2.04980 A21 2.04978 0.00002 0.00000 0.00002 0.00003 2.04980 A22 2.07331 0.00008 0.00000 0.00092 0.00094 2.07425 A23 2.08819 0.00000 0.00000 -0.00013 -0.00013 2.08807 A24 2.00345 -0.00011 0.00000 -0.00169 -0.00173 2.00172 A25 1.80412 0.00001 0.00000 0.00042 0.00042 1.80454 A26 1.76308 0.00004 0.00000 0.00108 0.00108 1.76416 A27 1.59487 0.00002 0.00000 0.00021 0.00022 1.59509 A28 1.80412 0.00001 0.00000 0.00042 0.00042 1.80454 A29 1.59487 0.00002 0.00000 0.00021 0.00022 1.59509 A30 1.76308 0.00004 0.00000 0.00108 0.00108 1.76416 D1 3.07099 0.00006 0.00000 0.00080 0.00081 3.07179 D2 0.30250 0.00005 0.00000 0.00118 0.00118 0.30369 D3 -0.59973 -0.00004 0.00000 -0.00157 -0.00160 -0.60133 D4 2.91497 -0.00005 0.00000 -0.00119 -0.00122 2.91375 D5 -1.13058 0.00000 0.00000 0.00079 0.00077 -1.12980 D6 -3.07099 -0.00006 0.00000 -0.00078 -0.00081 -3.07179 D7 0.59973 0.00004 0.00000 0.00159 0.00160 0.60133 D8 1.63790 0.00000 0.00000 0.00041 0.00040 1.63830 D9 -0.30250 -0.00005 0.00000 -0.00116 -0.00118 -0.30369 D10 -2.91497 0.00005 0.00000 0.00121 0.00122 -2.91375 D11 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D12 2.09545 0.00009 0.00000 0.00106 0.00111 2.09656 D13 -2.17027 -0.00002 0.00000 -0.00050 -0.00048 -2.17075 D14 2.17027 0.00002 0.00000 0.00045 0.00048 2.17075 D15 -2.01747 0.00010 0.00000 0.00153 0.00159 -2.01588 D16 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D17 -2.09545 -0.00009 0.00000 -0.00111 -0.00111 -2.09656 D18 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D19 2.01747 -0.00010 0.00000 -0.00158 -0.00159 2.01588 D20 1.13058 0.00000 0.00000 -0.00077 -0.00077 1.12980 D21 -1.63790 0.00000 0.00000 -0.00039 -0.00040 -1.63830 D22 -0.59973 -0.00004 0.00000 -0.00157 -0.00160 -0.60133 D23 2.91497 -0.00005 0.00000 -0.00119 -0.00122 2.91375 D24 3.07099 0.00006 0.00000 0.00080 0.00081 3.07179 D25 0.30250 0.00005 0.00000 0.00118 0.00118 0.30369 D26 0.59973 0.00004 0.00000 0.00159 0.00160 0.60133 D27 -3.07099 -0.00006 0.00000 -0.00078 -0.00081 -3.07179 D28 -2.91497 0.00005 0.00000 0.00121 0.00122 -2.91375 D29 -0.30250 -0.00005 0.00000 -0.00116 -0.00118 -0.30369 D30 1.13058 0.00000 0.00000 -0.00077 -0.00077 1.12980 D31 -1.63790 0.00000 0.00000 -0.00039 -0.00040 -1.63830 D32 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D33 -2.09545 -0.00009 0.00000 -0.00111 -0.00111 -2.09656 D34 2.17027 0.00002 0.00000 0.00045 0.00048 2.17075 D35 -2.17027 -0.00002 0.00000 -0.00050 -0.00048 -2.17075 D36 2.01747 -0.00010 0.00000 -0.00158 -0.00159 2.01588 D37 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D38 2.09545 0.00009 0.00000 0.00106 0.00111 2.09656 D39 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D40 -2.01747 0.00010 0.00000 0.00153 0.00159 -2.01588 D41 -1.13058 0.00000 0.00000 0.00079 0.00077 -1.12980 D42 1.63790 0.00000 0.00000 0.00041 0.00040 1.63830 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.002617 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-4.722671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460179 3.542055 -0.110671 2 6 0 -1.212417 2.385274 -0.043744 3 6 0 -0.678088 1.197691 0.417369 4 6 0 0.820647 0.730842 -1.036829 5 6 0 0.734539 1.778807 -1.932844 6 6 0 1.038557 3.075207 -1.564869 7 1 0 -0.889165 4.430728 -0.534420 8 1 0 -2.088433 2.326456 -0.666393 9 1 0 0.107286 1.642500 -2.796862 10 1 0 1.822061 3.240488 -0.848825 11 1 0 0.898655 3.873831 -2.269112 12 1 0 0.286775 3.718722 0.640838 13 1 0 -1.272772 0.303717 0.395139 14 1 0 0.055383 1.229313 1.201547 15 1 0 1.590669 0.751079 -0.288116 16 1 0 0.515047 -0.253180 -1.339553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381479 0.000000 3 C 2.412956 1.381479 0.000000 4 C 3.225090 2.802982 2.139824 0.000000 5 C 2.802982 2.779772 2.802982 1.381479 0.000000 6 C 2.139824 2.802982 3.225090 2.412956 1.381479 7 H 1.073933 2.128177 3.376830 4.106705 3.409500 8 H 2.106590 1.076362 2.106590 3.338555 3.142131 9 H 3.338555 3.142131 3.338555 2.106590 1.076362 10 H 2.417526 3.253859 3.467998 2.708597 2.119980 11 H 2.572037 3.409500 4.106705 3.376830 2.128177 12 H 1.074205 2.119980 2.708597 3.467998 3.253859 13 H 3.376830 2.128177 1.073933 2.572037 3.409500 14 H 2.708597 2.119980 1.074205 2.417526 3.253859 15 H 3.467998 3.253859 2.417526 1.074205 2.119980 16 H 4.106705 3.409500 2.572037 1.073933 2.128177 6 7 8 9 10 6 C 0.000000 7 H 2.572037 0.000000 8 H 3.338555 2.425618 0.000000 9 H 2.106590 3.726362 3.134944 0.000000 10 H 1.074205 2.977628 4.020037 3.047765 0.000000 11 H 1.073933 2.552565 3.726362 2.425618 1.808596 12 H 2.417526 1.808596 3.047765 4.020037 2.192010 13 H 4.106705 4.247758 2.425618 3.726362 4.444104 14 H 3.467998 3.762288 3.047765 4.020037 3.371943 15 H 2.708597 4.444104 4.020037 3.047765 2.562244 16 H 3.376830 4.955708 3.726362 2.425618 3.762288 11 12 13 14 15 11 H 0.000000 12 H 2.977628 0.000000 13 H 4.955708 3.762288 0.000000 14 H 4.444104 2.562244 1.808596 0.000000 15 H 3.762288 3.371943 2.977628 2.192010 0.000000 16 H 4.247758 4.444104 2.552565 2.977628 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206478 1.069912 0.178298 2 6 0 0.000000 1.389886 -0.413744 3 6 0 -1.206478 1.069912 0.178298 4 6 0 -1.206478 -1.069912 0.178298 5 6 0 0.000000 -1.389886 -0.413744 6 6 0 1.206478 -1.069912 0.178298 7 1 0 2.123879 1.276283 -0.340468 8 1 0 0.000000 1.567472 -1.475355 9 1 0 0.000000 -1.567472 -1.475355 10 1 0 1.281122 -1.096005 1.249589 11 1 0 2.123879 -1.276283 -0.340468 12 1 0 1.281122 1.096005 1.249589 13 1 0 -2.123879 1.276283 -0.340468 14 1 0 -1.281122 1.096005 1.249589 15 1 0 -1.281122 -1.096005 1.249589 16 1 0 -2.123879 -1.276283 -0.340468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346811 3.7589010 2.3800483 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8303882409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802440 A.U. after 8 cycles Convg = 0.2320D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000022126 -0.000056667 0.000016331 2 6 -0.000018966 -0.000006545 -0.000036887 3 6 -0.000011176 0.000061142 -0.000010204 4 6 0.000008761 0.000054932 -0.000029548 5 6 -0.000037474 -0.000000780 -0.000018930 6 6 -0.000002189 -0.000062877 -0.000003013 7 1 0.000001250 0.000001278 0.000002983 8 1 -0.000004364 -0.000002694 -0.000013760 9 1 -0.000014005 0.000000309 -0.000004406 10 1 0.000022626 0.000020738 0.000021189 11 1 0.000003254 0.000000653 0.000001039 12 1 0.000026936 0.000019395 0.000017007 13 1 0.000001124 -0.000000085 0.000003290 14 1 0.000023765 -0.000014717 0.000024690 15 1 0.000019455 -0.000013374 0.000028872 16 1 0.000003128 -0.000000709 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062877 RMS 0.000023022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041587 RMS 0.000013534 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01424 0.01719 0.01758 0.02061 Eigenvalues --- 0.04130 0.04136 0.05116 0.05312 0.05537 Eigenvalues --- 0.06294 0.06466 0.06648 0.06676 0.06897 Eigenvalues --- 0.07615 0.07872 0.08189 0.08286 0.08704 Eigenvalues --- 0.09809 0.09844 0.10381 0.14954 0.14977 Eigenvalues --- 0.15917 0.19265 0.22498 0.35979 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36367 0.37042 0.38220 0.39379 0.41515 Eigenvalues --- 0.43176 0.458961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21885 0.21885 0.21561 0.21561 0.21561 D19 D37 D16 D38 D12 1 0.21561 0.21238 0.21238 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00307 0.00000 0.00599 2 R2 0.00416 0.00000 0.00000 0.01424 3 R3 0.00346 0.00000 0.00000 0.01719 4 R4 -0.06460 -0.00307 0.00002 0.01758 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57950 0.00000 0.00000 0.04130 7 R7 -0.00416 0.00000 0.00000 0.04136 8 R8 -0.00346 0.00000 0.00001 0.05116 9 R9 -0.06460 0.00307 0.00000 0.05312 10 R10 -0.00346 0.00000 0.00000 0.05537 11 R11 -0.00416 0.00000 0.00000 0.06294 12 R12 0.06460 -0.00307 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00346 0.00000 0.00004 0.06676 15 R15 0.00416 0.00000 0.00000 0.06897 16 R16 -0.57950 0.00000 0.00000 0.07615 17 A1 -0.04613 -0.01139 0.00000 0.07872 18 A2 -0.02043 0.00986 0.00000 0.08189 19 A3 -0.01829 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00987 0.00465 -0.00003 0.09809 22 A6 0.00987 -0.00465 0.00000 0.09844 23 A7 -0.10820 -0.00917 -0.00001 0.10381 24 A8 0.04613 0.01139 0.00000 0.14954 25 A9 0.02043 -0.00986 0.00000 0.14977 26 A10 -0.04615 -0.01054 0.00000 0.15917 27 A11 -0.00888 0.01420 0.00000 0.19265 28 A12 0.01829 0.00123 -0.00007 0.22498 29 A13 -0.10820 0.00917 -0.00002 0.35979 30 A14 -0.00888 -0.01420 0.00000 0.36030 31 A15 -0.04615 0.01054 0.00000 0.36030 32 A16 0.02043 0.00986 0.00000 0.36030 33 A17 0.04613 -0.01139 0.00000 0.36063 34 A18 0.01829 -0.00123 0.00000 0.36063 35 A19 0.00000 0.00000 0.00000 0.36063 36 A20 0.00987 0.00465 0.00000 0.36367 37 A21 -0.00987 -0.00465 0.00004 0.37042 38 A22 -0.02043 -0.00986 0.00005 0.38220 39 A23 -0.04613 0.01139 0.00000 0.39379 40 A24 -0.01829 0.00123 0.00000 0.41515 41 A25 0.10820 0.00917 0.00000 0.43176 42 A26 0.04615 0.01054 -0.00006 0.45896 43 A27 0.00888 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00917 0.000001000.00000 45 A29 0.00888 0.01420 0.000001000.00000 46 A30 0.04615 -0.01054 0.000001000.00000 47 D1 0.16615 -0.08284 0.000001000.00000 48 D2 0.16414 -0.08190 0.000001000.00000 49 D3 -0.01376 -0.08885 0.000001000.00000 50 D4 -0.01577 -0.08790 0.000001000.00000 51 D5 0.05458 -0.09699 0.000001000.00000 52 D6 0.16615 -0.08284 0.000001000.00000 53 D7 -0.01376 -0.08885 0.000001000.00000 54 D8 0.05257 -0.09605 0.000001000.00000 55 D9 0.16414 -0.08190 0.000001000.00000 56 D10 -0.01577 -0.08790 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00072 0.21117 0.000001000.00000 59 D13 0.01190 0.20793 0.000001000.00000 60 D14 -0.01190 0.20793 0.000001000.00000 61 D15 -0.01118 0.21561 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00072 0.21117 0.000001000.00000 64 D18 0.00000 0.21885 0.000001000.00000 65 D19 0.01118 0.21561 0.000001000.00000 66 D20 -0.05458 -0.09699 0.000001000.00000 67 D21 -0.05257 -0.09605 0.000001000.00000 68 D22 0.01376 -0.08885 0.000001000.00000 69 D23 0.01577 -0.08790 0.000001000.00000 70 D24 -0.16615 -0.08284 0.000001000.00000 71 D25 -0.16414 -0.08190 0.000001000.00000 72 D26 0.01376 -0.08885 0.000001000.00000 73 D27 -0.16615 -0.08284 0.000001000.00000 74 D28 0.01577 -0.08790 0.000001000.00000 75 D29 -0.16414 -0.08190 0.000001000.00000 76 D30 0.05458 -0.09699 0.000001000.00000 77 D31 0.05257 -0.09605 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00072 0.21117 0.000001000.00000 80 D34 0.01190 0.20793 0.000001000.00000 81 D35 -0.01190 0.20793 0.000001000.00000 82 D36 -0.01118 0.21561 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00072 0.21117 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.01118 0.21561 0.000001000.00000 87 D41 -0.05458 -0.09699 0.000001000.00000 88 D42 -0.05257 -0.09605 0.000001000.00000 RFO step: Lambda0=5.994155911D-03 Lambda=-9.70494969D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021796 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00003 0.00000 -0.00008 -0.00003 2.61059 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.02995 0.00003 0.00000 0.00009 -0.00034 2.02961 R4 2.61062 -0.00003 0.00000 -0.00008 -0.00003 2.61059 R5 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R6 4.04368 0.00000 0.00000 0.00024 0.00018 4.04386 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02995 0.00003 0.00000 0.00009 -0.00034 2.02961 R9 2.61062 -0.00003 0.00000 -0.00008 -0.00003 2.61059 R10 2.02995 0.00003 0.00000 0.00009 -0.00034 2.02961 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61062 -0.00003 0.00000 -0.00008 -0.00003 2.61059 R13 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R14 2.02995 0.00003 0.00000 0.00009 -0.00034 2.02961 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04368 0.00000 0.00000 0.00024 0.00018 4.04386 A1 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A2 2.07425 0.00001 0.00000 0.00014 0.00040 2.07465 A3 2.00172 -0.00001 0.00000 -0.00008 -0.00047 2.00126 A4 2.12397 -0.00004 0.00000 -0.00017 -0.00033 2.12364 A5 2.04980 0.00002 0.00000 0.00007 0.00017 2.04997 A6 2.04980 0.00002 0.00000 0.00009 0.00017 2.04997 A7 1.80454 0.00000 0.00000 -0.00008 -0.00008 1.80445 A8 2.08807 0.00000 0.00000 -0.00002 0.00002 2.08809 A9 2.07425 0.00001 0.00000 0.00016 0.00040 2.07465 A10 1.76416 -0.00001 0.00000 -0.00005 0.00000 1.76416 A11 1.59509 0.00000 0.00000 0.00002 0.00016 1.59525 A12 2.00172 -0.00001 0.00000 -0.00009 -0.00047 2.00126 A13 1.80454 0.00000 0.00000 -0.00010 -0.00008 1.80445 A14 1.59509 0.00000 0.00000 0.00005 0.00016 1.59525 A15 1.76416 -0.00001 0.00000 -0.00008 0.00000 1.76416 A16 2.07425 0.00001 0.00000 0.00014 0.00040 2.07465 A17 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A18 2.00172 -0.00001 0.00000 -0.00008 -0.00047 2.00126 A19 2.12397 -0.00004 0.00000 -0.00017 -0.00033 2.12364 A20 2.04980 0.00002 0.00000 0.00007 0.00017 2.04997 A21 2.04980 0.00002 0.00000 0.00009 0.00017 2.04997 A22 2.07425 0.00001 0.00000 0.00016 0.00040 2.07465 A23 2.08807 0.00000 0.00000 -0.00002 0.00002 2.08809 A24 2.00172 -0.00001 0.00000 -0.00009 -0.00047 2.00126 A25 1.80454 0.00000 0.00000 -0.00010 -0.00008 1.80445 A26 1.76416 -0.00001 0.00000 -0.00008 0.00000 1.76416 A27 1.59509 0.00000 0.00000 0.00005 0.00016 1.59525 A28 1.80454 0.00000 0.00000 -0.00008 -0.00008 1.80445 A29 1.59509 0.00000 0.00000 0.00002 0.00016 1.59525 A30 1.76416 -0.00001 0.00000 -0.00005 0.00000 1.76416 D1 3.07179 0.00001 0.00000 0.00023 0.00031 3.07210 D2 0.30369 0.00000 0.00000 0.00024 0.00026 0.30394 D3 -0.60133 0.00001 0.00000 0.00035 0.00008 -0.60124 D4 2.91375 0.00000 0.00000 0.00035 0.00003 2.91379 D5 -1.12980 -0.00001 0.00000 -0.00016 -0.00035 -1.13016 D6 -3.07179 -0.00001 0.00000 -0.00003 -0.00031 -3.07210 D7 0.60133 -0.00001 0.00000 -0.00013 -0.00008 0.60124 D8 1.63830 -0.00001 0.00000 -0.00016 -0.00030 1.63800 D9 -0.30369 0.00000 0.00000 -0.00004 -0.00026 -0.30394 D10 -2.91375 0.00000 0.00000 -0.00014 -0.00003 -2.91379 D11 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 D12 2.09656 0.00001 0.00000 -0.00011 0.00045 2.09700 D13 -2.17075 0.00001 0.00000 -0.00019 0.00001 -2.17075 D14 2.17075 -0.00001 0.00000 -0.00032 -0.00001 2.17075 D15 -2.01588 0.00001 0.00000 -0.00018 0.00044 -2.01544 D16 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D17 -2.09656 -0.00001 0.00000 -0.00041 -0.00045 -2.09700 D18 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00000 D19 2.01588 -0.00001 0.00000 -0.00035 -0.00044 2.01544 D20 1.12980 0.00001 0.00000 0.00040 0.00035 1.13016 D21 -1.63830 0.00001 0.00000 0.00040 0.00030 -1.63800 D22 -0.60133 0.00001 0.00000 0.00035 0.00008 -0.60124 D23 2.91375 0.00000 0.00000 0.00035 0.00003 2.91379 D24 3.07179 0.00001 0.00000 0.00023 0.00031 3.07210 D25 0.30369 0.00000 0.00000 0.00024 0.00026 0.30394 D26 0.60133 -0.00001 0.00000 -0.00013 -0.00008 0.60124 D27 -3.07179 -0.00001 0.00000 -0.00003 -0.00031 -3.07210 D28 -2.91375 0.00000 0.00000 -0.00014 -0.00003 -2.91379 D29 -0.30369 0.00000 0.00000 -0.00004 -0.00026 -0.30394 D30 1.12980 0.00001 0.00000 0.00040 0.00035 1.13016 D31 -1.63830 0.00001 0.00000 0.00040 0.00030 -1.63800 D32 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 D33 -2.09656 -0.00001 0.00000 -0.00041 -0.00045 -2.09700 D34 2.17075 -0.00001 0.00000 -0.00032 -0.00001 2.17075 D35 -2.17075 0.00001 0.00000 -0.00019 0.00001 -2.17075 D36 2.01588 -0.00001 0.00000 -0.00035 -0.00044 2.01544 D37 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D38 2.09656 0.00001 0.00000 -0.00011 0.00045 2.09700 D39 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00000 D40 -2.01588 0.00001 0.00000 -0.00018 0.00044 -2.01544 D41 -1.12980 -0.00001 0.00000 -0.00016 -0.00035 -1.13016 D42 1.63830 -0.00001 0.00000 -0.00016 -0.00030 1.63800 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy= 1.870377D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 1.5532 3.2251 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5088 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 3.2251 1.5532 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6373 121.8623 112.7302 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8457 121.8246 112.8566 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6904 116.3127 107.7302 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6943 124.8019 124.8019 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.445 119.6774 115.5122 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.445 115.5122 119.6774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3923 100.0 64.1466 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6373 112.7302 121.8623 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8457 112.8566 121.8246 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0791 111.1824 98.0648 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3919 112.3141 108.851 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6904 107.7302 116.3127 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3923 100.0 64.1466 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3919 112.3141 108.851 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0791 111.1824 98.0648 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8457 112.8566 121.8246 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6373 112.7302 121.8623 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6904 107.7302 116.3127 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6943 124.8019 124.8019 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.445 115.5122 119.6774 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.445 119.6774 115.5122 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8457 121.8246 112.8566 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6373 121.8623 112.7302 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6904 116.3127 107.7302 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3923 64.1466 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0791 98.0648 111.1824 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 108.851 112.3141 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3923 64.1466 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3919 108.851 112.3141 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0791 98.0648 111.1824 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0007 179.0888 -127.2307 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4 0.2001 53.8391 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4534 -1.1545 -4.8934 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9458 179.9568 176.1764 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7329 -114.6261 -95.8436 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0007 127.2307 -179.0888 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4534 4.8934 1.1545 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8678 64.3041 83.0451 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4 -53.8391 -0.2001 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9458 -176.1764 -179.9568 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1238 119.9149 116.9837 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3749 -119.2824 -121.5867 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3749 119.2824 121.5867 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5012 -120.8028 -121.4296 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1238 -119.9149 -116.9837 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5012 120.8028 121.4296 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7329 114.6261 95.8436 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8678 -64.3041 -83.0451 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4534 -4.8934 -1.1545 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9458 176.1764 179.9568 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0007 -127.2307 179.0888 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4 53.8391 0.2001 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4534 1.1545 4.8934 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0007 -179.0888 127.2307 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9458 -179.9568 -176.1764 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4 -0.2001 -53.8391 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7329 95.8436 114.6261 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8678 -83.0451 -64.3041 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1238 -116.9837 -119.9149 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3749 121.5867 119.2824 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3749 -121.5867 -119.2824 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5012 121.4296 120.8028 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1238 116.9837 119.9149 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5012 -121.4296 -120.8028 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7329 -95.8436 -114.6261 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8678 83.0451 64.3041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460179 3.542055 -0.110671 2 6 0 -1.212417 2.385274 -0.043744 3 6 0 -0.678088 1.197691 0.417369 4 6 0 0.820647 0.730842 -1.036829 5 6 0 0.734539 1.778807 -1.932844 6 6 0 1.038557 3.075207 -1.564869 7 1 0 -0.889165 4.430728 -0.534420 8 1 0 -2.088433 2.326456 -0.666393 9 1 0 0.107286 1.642500 -2.796862 10 1 0 1.822061 3.240488 -0.848825 11 1 0 0.898655 3.873831 -2.269112 12 1 0 0.286775 3.718722 0.640838 13 1 0 -1.272772 0.303717 0.395139 14 1 0 0.055383 1.229313 1.201547 15 1 0 1.590669 0.751079 -0.288116 16 1 0 0.515047 -0.253180 -1.339553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381479 0.000000 3 C 2.412956 1.381479 0.000000 4 C 3.225090 2.802982 2.139824 0.000000 5 C 2.802982 2.779772 2.802982 1.381479 0.000000 6 C 2.139824 2.802982 3.225090 2.412956 1.381479 7 H 1.073933 2.128177 3.376830 4.106705 3.409500 8 H 2.106590 1.076362 2.106590 3.338555 3.142131 9 H 3.338555 3.142131 3.338555 2.106590 1.076362 10 H 2.417526 3.253859 3.467998 2.708597 2.119980 11 H 2.572037 3.409500 4.106705 3.376830 2.128177 12 H 1.074205 2.119980 2.708597 3.467998 3.253859 13 H 3.376830 2.128177 1.073933 2.572037 3.409500 14 H 2.708597 2.119980 1.074205 2.417526 3.253859 15 H 3.467998 3.253859 2.417526 1.074205 2.119980 16 H 4.106705 3.409500 2.572037 1.073933 2.128177 6 7 8 9 10 6 C 0.000000 7 H 2.572037 0.000000 8 H 3.338555 2.425618 0.000000 9 H 2.106590 3.726362 3.134944 0.000000 10 H 1.074205 2.977628 4.020037 3.047765 0.000000 11 H 1.073933 2.552565 3.726362 2.425618 1.808596 12 H 2.417526 1.808596 3.047765 4.020037 2.192010 13 H 4.106705 4.247758 2.425618 3.726362 4.444104 14 H 3.467998 3.762288 3.047765 4.020037 3.371943 15 H 2.708597 4.444104 4.020037 3.047765 2.562244 16 H 3.376830 4.955708 3.726362 2.425618 3.762288 11 12 13 14 15 11 H 0.000000 12 H 2.977628 0.000000 13 H 4.955708 3.762288 0.000000 14 H 4.444104 2.562244 1.808596 0.000000 15 H 3.762288 3.371943 2.977628 2.192010 0.000000 16 H 4.247758 4.444104 2.552565 2.977628 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206478 1.069912 0.178298 2 6 0 0.000000 1.389886 -0.413744 3 6 0 -1.206478 1.069912 0.178298 4 6 0 -1.206478 -1.069912 0.178298 5 6 0 0.000000 -1.389886 -0.413744 6 6 0 1.206478 -1.069912 0.178298 7 1 0 2.123879 1.276283 -0.340468 8 1 0 0.000000 1.567472 -1.475355 9 1 0 0.000000 -1.567472 -1.475355 10 1 0 1.281122 -1.096005 1.249589 11 1 0 2.123879 -1.276283 -0.340468 12 1 0 1.281122 1.096005 1.249589 13 1 0 -2.123879 1.276283 -0.340468 14 1 0 -1.281122 1.096005 1.249589 15 1 0 -1.281122 -1.096005 1.249589 16 1 0 -2.123879 -1.276283 -0.340468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346811 3.7589010 2.3800483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03908 -0.94470 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54068 -0.52289 -0.50446 -0.48517 Alpha occ. eigenvalues -- -0.47660 -0.31353 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26437 0.28744 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34071 0.35698 0.37641 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48105 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84101 0.87181 0.96813 Alpha virt. eigenvalues -- 0.96900 0.98634 1.00489 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12989 1.16176 1.18657 Alpha virt. eigenvalues -- 1.25686 1.25780 1.31742 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37299 1.37358 1.40829 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46676 1.47396 1.61233 1.78580 Alpha virt. eigenvalues -- 1.84869 1.86662 1.97395 2.11053 2.63470 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342141 0.439220 -0.105748 -0.020007 -0.032996 0.081175 2 C 0.439220 5.281938 0.439220 -0.032996 -0.085999 -0.032996 3 C -0.105748 0.439220 5.342141 0.081175 -0.032996 -0.020007 4 C -0.020007 -0.032996 0.081175 5.342141 0.439220 -0.105748 5 C -0.032996 -0.085999 -0.032996 0.439220 5.281938 0.439220 6 C 0.081175 -0.032996 -0.020007 -0.105748 0.439220 5.342141 7 H 0.392460 -0.044223 0.003245 0.000120 0.000417 -0.009493 8 H -0.043483 0.407755 -0.043483 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043483 0.407755 -0.043483 10 H -0.016297 -0.000075 0.000332 0.000911 -0.054317 0.395184 11 H -0.009493 0.000417 0.000120 0.003245 -0.044223 0.392460 12 H 0.395184 -0.054317 0.000911 0.000332 -0.000075 -0.016297 13 H 0.003245 -0.044223 0.392460 -0.009493 0.000417 0.000120 14 H 0.000911 -0.054317 0.395184 -0.016297 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016297 0.395184 -0.054317 0.000911 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044223 0.003245 7 8 9 10 11 12 1 C 0.392460 -0.043483 0.000474 -0.016297 -0.009493 0.395184 2 C -0.044223 0.407755 -0.000293 -0.000075 0.000417 -0.054317 3 C 0.003245 -0.043483 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043483 0.000911 0.003245 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054317 -0.044223 -0.000075 6 C -0.009493 0.000474 -0.043483 0.395184 0.392460 -0.016297 7 H 0.468321 -0.002371 -0.000007 0.000227 -0.000081 -0.023481 8 H -0.002371 0.469795 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469795 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477442 -0.023481 -0.001578 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468321 0.000227 12 H -0.023481 0.002375 -0.000006 -0.001578 0.000227 0.477442 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000911 0.000332 0.000120 2 C -0.044223 -0.054317 -0.000075 0.000417 3 C 0.392460 0.395184 -0.016297 -0.009493 4 C -0.009493 -0.016297 0.395184 0.392460 5 C 0.000417 -0.000075 -0.054317 -0.044223 6 C 0.000120 0.000332 0.000911 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468321 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477442 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477442 -0.023481 16 H -0.000081 0.000227 -0.023481 0.468321 Mulliken atomic charges: 1 1 C -0.427240 2 C -0.219455 3 C -0.427240 4 C -0.427240 5 C -0.219455 6 C -0.427240 7 H 0.214958 8 H 0.208737 9 H 0.208737 10 H 0.217641 11 H 0.214958 12 H 0.217641 13 H 0.214958 14 H 0.217641 15 H 0.217641 16 H 0.214958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005359 2 C -0.010717 3 C 0.005359 4 C 0.005359 5 C -0.010717 6 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7140 YY= -44.8219 ZZ= -36.1446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1795 YY= -5.9284 ZZ= 2.7489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4147 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4226 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2519 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8059 YYYY= -435.1754 ZZZZ= -89.1292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4752 XXZZ= -68.2328 YYZZ= -75.9944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288303882409D+02 E-N=-9.960063481337D+02 KE= 2.312136261228D+02 Symmetry A1 KE= 7.439077167960D+01 Symmetry A2 KE= 3.974670557157D+01 Symmetry B1 KE= 4.104594402156D+01 Symmetry B2 KE= 7.603020485010D+01 1|1|UNPC-CHWS-272|FTS|RHF|3-21G|C6H10|JM3109|11-Dec-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.460178 6003,3.5420552075,-0.1106707813|C,-1.2124167442,2.3852735878,-0.043744 4583|C,-0.6780882905,1.1976908638,0.4173688152|C,0.8206469811,0.730842 2602,-1.0368294809|C,0.7345388084,1.7788065897,-1.9328435546|C,1.03855 66713,3.0752066039,-1.5648690775|H,-0.8891649816,4.4307278359,-0.53442 0332|H,-2.088432728,2.3264556515,-0.6663929232|H,0.1072855714,1.642500 2916,-2.79686244|H,1.8220610399,3.2404881072,-0.8488247837|H,0.8986546 288,3.8738308945,-2.2691124292|H,0.2867750494,3.7187220785,0.640838076 6|H,-1.2727724103,0.3037173434,0.3951386596|H,0.0553833633,1.229312736 8,1.2015472974|H,1.5906693538,0.7510787655,-0.2881155629|H,0.515047200 2,-0.253179598,-1.3395534375||Version=IA32W-G09RevB.01|State=1-A1|HF=- 231.6028024|RMSD=2.320e-009|RMSF=2.302e-005|Dipole=0.0441277,0.0057278 ,0.0436403|Quadrupole=-1.1184444,2.0388711,-0.9204267,1.0139004,3.0643 87,-1.0245885|PG=C02V [SGV(C2H2),X(C4H8)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 16:27:27 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\jmboate2.chk Charge = 0 Multiplicity = 1 C,0,-0.4601786003,3.5420552075,-0.1106707813 C,0,-1.2124167442,2.3852735878,-0.0437444583 C,0,-0.6780882905,1.1976908638,0.4173688152 C,0,0.8206469811,0.7308422602,-1.0368294809 C,0,0.7345388084,1.7788065897,-1.9328435546 C,0,1.0385566713,3.0752066039,-1.5648690775 H,0,-0.8891649816,4.4307278359,-0.534420332 H,0,-2.088432728,2.3264556515,-0.6663929232 H,0,0.1072855714,1.6425002916,-2.79686244 H,0,1.8220610399,3.2404881072,-0.8488247837 H,0,0.8986546288,3.8738308945,-2.2691124292 H,0,0.2867750494,3.7187220785,0.6408380766 H,0,-1.2727724103,0.3037173434,0.3951386596 H,0,0.0553833633,1.2293127368,1.2015472974 H,0,1.5906693538,0.7510787655,-0.2881155629 H,0,0.5150472002,-0.253179598,-1.3395534375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6373 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8457 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6943 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.445 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3923 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6373 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8457 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0791 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3919 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6904 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3923 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3919 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0791 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8457 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6373 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6904 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6943 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.445 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.445 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8457 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6373 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6904 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3923 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0791 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3919 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3923 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3919 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0791 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0007 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4534 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9458 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7329 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0007 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4534 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8678 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9458 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1238 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3749 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3749 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5012 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1238 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5012 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7329 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8678 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4534 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9458 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0007 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4534 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0007 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9458 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7329 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8678 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1238 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3749 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3749 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5012 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1238 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5012 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7329 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460179 3.542055 -0.110671 2 6 0 -1.212417 2.385274 -0.043744 3 6 0 -0.678088 1.197691 0.417369 4 6 0 0.820647 0.730842 -1.036829 5 6 0 0.734539 1.778807 -1.932844 6 6 0 1.038557 3.075207 -1.564869 7 1 0 -0.889165 4.430728 -0.534420 8 1 0 -2.088433 2.326456 -0.666393 9 1 0 0.107286 1.642500 -2.796862 10 1 0 1.822061 3.240488 -0.848825 11 1 0 0.898655 3.873831 -2.269112 12 1 0 0.286775 3.718722 0.640838 13 1 0 -1.272772 0.303717 0.395139 14 1 0 0.055383 1.229313 1.201547 15 1 0 1.590669 0.751079 -0.288116 16 1 0 0.515047 -0.253180 -1.339553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381479 0.000000 3 C 2.412956 1.381479 0.000000 4 C 3.225090 2.802982 2.139824 0.000000 5 C 2.802982 2.779772 2.802982 1.381479 0.000000 6 C 2.139824 2.802982 3.225090 2.412956 1.381479 7 H 1.073933 2.128177 3.376830 4.106705 3.409500 8 H 2.106590 1.076362 2.106590 3.338555 3.142131 9 H 3.338555 3.142131 3.338555 2.106590 1.076362 10 H 2.417526 3.253859 3.467998 2.708597 2.119980 11 H 2.572037 3.409500 4.106705 3.376830 2.128177 12 H 1.074205 2.119980 2.708597 3.467998 3.253859 13 H 3.376830 2.128177 1.073933 2.572037 3.409500 14 H 2.708597 2.119980 1.074205 2.417526 3.253859 15 H 3.467998 3.253859 2.417526 1.074205 2.119980 16 H 4.106705 3.409500 2.572037 1.073933 2.128177 6 7 8 9 10 6 C 0.000000 7 H 2.572037 0.000000 8 H 3.338555 2.425618 0.000000 9 H 2.106590 3.726362 3.134944 0.000000 10 H 1.074205 2.977628 4.020037 3.047765 0.000000 11 H 1.073933 2.552565 3.726362 2.425618 1.808596 12 H 2.417526 1.808596 3.047765 4.020037 2.192010 13 H 4.106705 4.247758 2.425618 3.726362 4.444104 14 H 3.467998 3.762288 3.047765 4.020037 3.371943 15 H 2.708597 4.444104 4.020037 3.047765 2.562244 16 H 3.376830 4.955708 3.726362 2.425618 3.762288 11 12 13 14 15 11 H 0.000000 12 H 2.977628 0.000000 13 H 4.955708 3.762288 0.000000 14 H 4.444104 2.562244 1.808596 0.000000 15 H 3.762288 3.371943 2.977628 2.192010 0.000000 16 H 4.247758 4.444104 2.552565 2.977628 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206478 1.069912 0.178298 2 6 0 0.000000 1.389886 -0.413744 3 6 0 -1.206478 1.069912 0.178298 4 6 0 -1.206478 -1.069912 0.178298 5 6 0 0.000000 -1.389886 -0.413744 6 6 0 1.206478 -1.069912 0.178298 7 1 0 2.123879 1.276283 -0.340468 8 1 0 0.000000 1.567472 -1.475355 9 1 0 0.000000 -1.567472 -1.475355 10 1 0 1.281122 -1.096005 1.249589 11 1 0 2.123879 -1.276283 -0.340468 12 1 0 1.281122 1.096005 1.249589 13 1 0 -2.123879 1.276283 -0.340468 14 1 0 -1.281122 1.096005 1.249589 15 1 0 -1.281122 -1.096005 1.249589 16 1 0 -2.123879 -1.276283 -0.340468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346811 3.7589010 2.3800483 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8303882409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\Chair boat\jmboate2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802440 A.U. after 1 cycles Convg = 0.3628D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-13 3.03D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.84D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03908 -0.94470 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54068 -0.52289 -0.50446 -0.48517 Alpha occ. eigenvalues -- -0.47660 -0.31353 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26437 0.28744 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34071 0.35698 0.37641 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48105 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63307 0.84101 0.87181 0.96813 Alpha virt. eigenvalues -- 0.96900 0.98634 1.00489 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12989 1.16176 1.18657 Alpha virt. eigenvalues -- 1.25686 1.25780 1.31742 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37299 1.37358 1.40829 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46676 1.47396 1.61233 1.78580 Alpha virt. eigenvalues -- 1.84869 1.86662 1.97395 2.11053 2.63470 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342141 0.439220 -0.105748 -0.020007 -0.032996 0.081175 2 C 0.439220 5.281938 0.439220 -0.032996 -0.085999 -0.032996 3 C -0.105748 0.439220 5.342141 0.081175 -0.032996 -0.020007 4 C -0.020007 -0.032996 0.081175 5.342141 0.439220 -0.105748 5 C -0.032996 -0.085999 -0.032996 0.439220 5.281938 0.439220 6 C 0.081175 -0.032996 -0.020007 -0.105748 0.439220 5.342141 7 H 0.392460 -0.044223 0.003245 0.000120 0.000417 -0.009493 8 H -0.043483 0.407755 -0.043483 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043483 0.407755 -0.043483 10 H -0.016297 -0.000075 0.000332 0.000911 -0.054317 0.395184 11 H -0.009493 0.000417 0.000120 0.003245 -0.044223 0.392460 12 H 0.395184 -0.054317 0.000911 0.000332 -0.000075 -0.016297 13 H 0.003245 -0.044223 0.392460 -0.009493 0.000417 0.000120 14 H 0.000911 -0.054317 0.395184 -0.016297 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016297 0.395184 -0.054317 0.000911 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044223 0.003245 7 8 9 10 11 12 1 C 0.392460 -0.043483 0.000474 -0.016297 -0.009493 0.395184 2 C -0.044223 0.407755 -0.000293 -0.000075 0.000417 -0.054317 3 C 0.003245 -0.043483 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043483 0.000911 0.003245 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054317 -0.044223 -0.000075 6 C -0.009493 0.000474 -0.043483 0.395184 0.392460 -0.016297 7 H 0.468321 -0.002371 -0.000007 0.000227 -0.000081 -0.023481 8 H -0.002371 0.469795 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469795 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477442 -0.023481 -0.001578 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468321 0.000227 12 H -0.023481 0.002375 -0.000006 -0.001578 0.000227 0.477442 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000911 0.000332 0.000120 2 C -0.044223 -0.054317 -0.000075 0.000417 3 C 0.392460 0.395184 -0.016297 -0.009493 4 C -0.009493 -0.016297 0.395184 0.392460 5 C 0.000417 -0.000075 -0.054317 -0.044223 6 C 0.000120 0.000332 0.000911 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468321 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477442 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477442 -0.023481 16 H -0.000081 0.000227 -0.023481 0.468321 Mulliken atomic charges: 1 1 C -0.427240 2 C -0.219455 3 C -0.427240 4 C -0.427240 5 C -0.219455 6 C -0.427240 7 H 0.214958 8 H 0.208737 9 H 0.208737 10 H 0.217641 11 H 0.214958 12 H 0.217641 13 H 0.214958 14 H 0.217641 15 H 0.217641 16 H 0.214958 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005359 2 C -0.010717 3 C 0.005359 4 C 0.005359 5 C -0.010717 6 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064419 2 C -0.168967 3 C 0.064419 4 C 0.064419 5 C -0.168967 6 C 0.064419 7 H 0.004949 8 H 0.022869 9 H 0.022869 10 H 0.003681 11 H 0.004949 12 H 0.003681 13 H 0.004949 14 H 0.003681 15 H 0.003681 16 H 0.004949 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073049 2 C -0.146098 3 C 0.073049 4 C 0.073049 5 C -0.146098 6 C 0.073049 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7140 YY= -44.8219 ZZ= -36.1446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1795 YY= -5.9284 ZZ= 2.7489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4147 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4226 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2519 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8059 YYYY= -435.1754 ZZZZ= -89.1292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4752 XXZZ= -68.2328 YYZZ= -75.9944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288303882409D+02 E-N=-9.960063481216D+02 KE= 2.312136261132D+02 Symmetry A1 KE= 7.439077167440D+01 Symmetry A2 KE= 3.974670557143D+01 Symmetry B1 KE= 4.104594401964D+01 Symmetry B2 KE= 7.603020484770D+01 Exact polarizability: 74.235 0.000 63.746 0.000 0.000 50.330 Approx polarizability: 74.156 0.000 59.562 0.000 0.000 47.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1296 -4.7908 -1.8332 -0.0010 -0.0010 0.0068 Low frequencies --- 3.6315 155.1617 381.9949 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -840.1296 155.1617 381.9949 Red. masses -- 8.4480 2.2246 5.3873 Frc consts -- 3.5131 0.0316 0.4632 IR Inten -- 1.6214 0.0000 0.0603 Raman Activ -- 26.9972 0.1943 41.9899 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.28 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2572 441.8502 459.1852 Red. masses -- 4.5467 2.1408 2.1545 Frc consts -- 0.4185 0.2463 0.2676 IR Inten -- 0.0000 12.2447 0.0033 Raman Activ -- 21.0749 18.1508 1.7795 Depolar (P) -- 0.7500 0.7500 0.1186 Depolar (U) -- 0.8571 0.8571 0.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.6044 494.1202 858.4253 Red. masses -- 1.7177 1.8145 1.4371 Frc consts -- 0.2138 0.2610 0.6239 IR Inten -- 2.7371 0.0418 0.1279 Raman Activ -- 0.6602 8.2186 5.1475 Depolar (P) -- 0.7500 0.1989 0.7299 Depolar (U) -- 0.8571 0.3319 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.32 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.32 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.3725 872.0327 886.0716 Red. masses -- 1.2606 1.4581 1.0880 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8300 71.9007 7.4822 Raman Activ -- 1.1253 6.2429 0.6320 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2380 1085.2339 1105.7508 Red. masses -- 1.2297 1.0422 1.8293 Frc consts -- 0.6976 0.7232 1.3178 IR Inten -- 0.0000 0.0000 2.6436 Raman Activ -- 0.7753 3.8276 7.1768 Depolar (P) -- 0.7500 0.7500 0.0471 Depolar (U) -- 0.8571 0.8571 0.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3050 1131.0344 1160.6744 Red. masses -- 1.0766 1.9137 1.2592 Frc consts -- 0.7947 1.4424 0.9995 IR Inten -- 0.2028 26.4207 0.1540 Raman Activ -- 0.0001 0.1135 19.2684 Depolar (P) -- 0.7500 0.7500 0.3209 Depolar (U) -- 0.8571 0.8571 0.4859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5613 1188.1251 1198.1517 Red. masses -- 1.2210 1.2187 1.2364 Frc consts -- 0.9723 1.0136 1.0458 IR Inten -- 31.5603 0.0000 0.0000 Raman Activ -- 2.9779 5.4114 6.9386 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.4578 1396.5709 1403.0817 Red. masses -- 1.2707 1.4490 2.0926 Frc consts -- 1.1115 1.6651 2.4272 IR Inten -- 20.3653 3.5497 2.1007 Raman Activ -- 3.2406 7.0382 2.6193 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6592 1423.6425 1583.0132 Red. masses -- 1.8754 1.3469 1.3349 Frc consts -- 2.2206 1.6084 1.9710 IR Inten -- 0.1059 0.0000 10.4124 Raman Activ -- 9.9227 8.8425 0.0173 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7285 1671.3609 1687.0153 Red. masses -- 1.1982 1.2690 1.5067 Frc consts -- 1.8066 2.0885 2.5265 IR Inten -- 0.0000 0.5795 0.0562 Raman Activ -- 9.3194 3.5425 23.4253 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.0857 1747.4836 3302.1084 Red. masses -- 1.2400 2.8544 1.0712 Frc consts -- 2.0794 5.1355 6.8817 IR Inten -- 8.4700 0.0000 0.4467 Raman Activ -- 10.5394 22.1763 20.6873 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.18 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.18 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.18 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3303.0781 3307.3754 3309.1635 Red. masses -- 1.0589 1.0816 1.0751 Frc consts -- 6.8069 6.9707 6.9365 IR Inten -- 0.0000 27.4457 31.0715 Raman Activ -- 27.1152 77.7087 2.1149 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.6872 3324.8162 3379.9586 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8463 6.9324 7.5055 IR Inten -- 31.0311 1.0844 0.0000 Raman Activ -- 0.2965 362.0552 23.3781 Depolar (P) -- 0.7500 0.0783 0.7500 Depolar (U) -- 0.8571 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3384.0548 3397.0394 3403.8645 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5220 7.5741 7.6039 IR Inten -- 1.5543 12.4433 40.1606 Raman Activ -- 36.0986 92.0637 97.4562 Depolar (P) -- 0.7500 0.7500 0.6063 Depolar (U) -- 0.8571 0.8571 0.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98636 480.12470 758.27922 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21763 0.18040 0.11422 Rotational constants (GHZ): 4.53468 3.75890 2.38005 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.6 (Joules/Mol) 95.30297 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.24 549.60 568.69 635.72 660.66 (Kelvin) 661.27 710.93 1235.08 1245.08 1254.66 1274.86 1411.78 1561.41 1590.93 1610.43 1627.30 1669.95 1672.66 1709.44 1723.87 1753.09 2009.35 2018.72 2039.69 2048.30 2277.60 2301.65 2404.71 2427.24 2427.34 2514.24 4750.99 4752.39 4758.57 4761.14 4773.41 4783.66 4863.00 4868.89 4887.58 4897.40 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.562 73.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.058 15.600 8.944 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128746D-56 -56.890266 -130.994679 Total V=0 0.927280D+13 12.967211 29.858106 Vib (Bot) 0.646539D-69 -69.189406 -159.314494 Vib (Bot) 1 0.130485D+01 0.115559 0.266085 Vib (Bot) 2 0.472658D+00 -0.325453 -0.749383 Vib (Bot) 3 0.452498D+00 -0.344384 -0.792973 Vib (Bot) 4 0.390667D+00 -0.408193 -0.939900 Vib (Bot) 5 0.370662D+00 -0.431022 -0.992464 Vib (Bot) 6 0.370196D+00 -0.431568 -0.993723 Vib (Bot) 7 0.334349D+00 -0.475799 -1.095569 Vib (V=0) 0.465663D+01 0.668071 1.538291 Vib (V=0) 1 0.189736D+01 0.278150 0.640465 Vib (V=0) 2 0.118804D+01 0.074833 0.172309 Vib (V=0) 3 0.117435D+01 0.069799 0.160719 Vib (V=0) 4 0.113452D+01 0.054814 0.126213 Vib (V=0) 5 0.112241D+01 0.050150 0.115476 Vib (V=0) 6 0.112213D+01 0.050043 0.115228 Vib (V=0) 7 0.110149D+01 0.041980 0.096663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681306D+05 4.833342 11.129181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022127 -0.000056666 0.000016330 2 6 -0.000018967 -0.000006545 -0.000036886 3 6 -0.000011177 0.000061142 -0.000010205 4 6 0.000008760 0.000054931 -0.000029550 5 6 -0.000037472 -0.000000781 -0.000018931 6 6 -0.000002190 -0.000062877 -0.000003015 7 1 0.000001251 0.000001277 0.000002983 8 1 -0.000004363 -0.000002694 -0.000013759 9 1 -0.000014004 0.000000309 -0.000004405 10 1 0.000022626 0.000020738 0.000021190 11 1 0.000003254 0.000000653 0.000001040 12 1 0.000026937 0.000019396 0.000017007 13 1 0.000001124 -0.000000085 0.000003290 14 1 0.000023766 -0.000014717 0.000024691 15 1 0.000019456 -0.000013374 0.000028873 16 1 0.000003127 -0.000000709 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062877 RMS 0.000023022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041587 RMS 0.000013534 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00294 0.00916 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06445 Eigenvalues --- 0.06456 0.06622 0.06645 0.06912 0.07538 Eigenvalues --- 0.08517 0.08744 0.10158 0.13076 0.13199 Eigenvalues --- 0.14248 0.16304 0.22097 0.38558 0.38613 Eigenvalues --- 0.38965 0.39096 0.39282 0.39615 0.39769 Eigenvalues --- 0.39805 0.39885 0.40191 0.40268 0.48012 Eigenvalues --- 0.48500 0.57763 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R12 R1 1 -0.55519 0.55519 -0.15000 0.15000 0.15000 R9 D4 D23 D10 D28 1 -0.15000 -0.11747 0.11747 -0.11747 0.11747 Angle between quadratic step and forces= 59.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017238 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.72D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R4 2.61062 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R5 2.03403 0.00001 0.00000 0.00002 0.00002 2.03404 R6 4.04368 0.00000 0.00000 0.00030 0.00030 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R9 2.61062 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R10 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61062 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R13 2.03403 0.00001 0.00000 0.00002 0.00002 2.03404 R14 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04368 0.00000 0.00000 0.00030 0.00030 4.04398 A1 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A2 2.07425 0.00001 0.00000 0.00014 0.00014 2.07439 A3 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 A4 2.12397 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A5 2.04980 0.00002 0.00000 0.00009 0.00009 2.04989 A6 2.04980 0.00002 0.00000 0.00009 0.00009 2.04989 A7 1.80454 0.00000 0.00000 -0.00012 -0.00012 1.80442 A8 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A9 2.07425 0.00001 0.00000 0.00014 0.00014 2.07439 A10 1.76416 -0.00001 0.00000 -0.00010 -0.00010 1.76406 A11 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A12 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 A13 1.80454 0.00000 0.00000 -0.00012 -0.00012 1.80442 A14 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A15 1.76416 -0.00001 0.00000 -0.00010 -0.00010 1.76406 A16 2.07425 0.00001 0.00000 0.00014 0.00014 2.07439 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A18 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 A19 2.12397 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A20 2.04980 0.00002 0.00000 0.00009 0.00009 2.04989 A21 2.04980 0.00002 0.00000 0.00009 0.00009 2.04989 A22 2.07425 0.00001 0.00000 0.00014 0.00014 2.07439 A23 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A24 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 A25 1.80454 0.00000 0.00000 -0.00012 -0.00012 1.80442 A26 1.76416 -0.00001 0.00000 -0.00010 -0.00010 1.76406 A27 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A28 1.80454 0.00000 0.00000 -0.00012 -0.00012 1.80442 A29 1.59509 0.00000 0.00000 0.00004 0.00004 1.59512 A30 1.76416 -0.00001 0.00000 -0.00010 -0.00010 1.76406 D1 3.07179 0.00001 0.00000 0.00015 0.00015 3.07194 D2 0.30369 0.00000 0.00000 0.00010 0.00010 0.30379 D3 -0.60133 0.00001 0.00000 0.00033 0.00033 -0.60100 D4 2.91375 0.00000 0.00000 0.00028 0.00028 2.91404 D5 -1.12980 -0.00001 0.00000 -0.00035 -0.00035 -1.13015 D6 -3.07179 -0.00001 0.00000 -0.00015 -0.00015 -3.07194 D7 0.60133 -0.00001 0.00000 -0.00033 -0.00033 0.60100 D8 1.63830 -0.00001 0.00000 -0.00030 -0.00030 1.63801 D9 -0.30369 0.00000 0.00000 -0.00010 -0.00010 -0.30379 D10 -2.91375 0.00000 0.00000 -0.00028 -0.00028 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09656 0.00001 0.00000 0.00013 0.00013 2.09669 D13 -2.17075 0.00001 0.00000 0.00005 0.00005 -2.17070 D14 2.17075 -0.00001 0.00000 -0.00005 -0.00005 2.17070 D15 -2.01588 0.00001 0.00000 0.00008 0.00008 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09656 -0.00001 0.00000 -0.00013 -0.00013 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01588 -0.00001 0.00000 -0.00008 -0.00008 2.01580 D20 1.12980 0.00001 0.00000 0.00035 0.00035 1.13015 D21 -1.63830 0.00001 0.00000 0.00030 0.00030 -1.63801 D22 -0.60133 0.00001 0.00000 0.00033 0.00033 -0.60100 D23 2.91375 0.00000 0.00000 0.00028 0.00028 2.91404 D24 3.07179 0.00001 0.00000 0.00015 0.00015 3.07194 D25 0.30369 0.00000 0.00000 0.00010 0.00010 0.30379 D26 0.60133 -0.00001 0.00000 -0.00033 -0.00033 0.60100 D27 -3.07179 -0.00001 0.00000 -0.00015 -0.00015 -3.07194 D28 -2.91375 0.00000 0.00000 -0.00028 -0.00028 -2.91404 D29 -0.30369 0.00000 0.00000 -0.00010 -0.00010 -0.30379 D30 1.12980 0.00001 0.00000 0.00035 0.00035 1.13015 D31 -1.63830 0.00001 0.00000 0.00030 0.00030 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09656 -0.00001 0.00000 -0.00013 -0.00013 -2.09669 D34 2.17075 -0.00001 0.00000 -0.00005 -0.00005 2.17070 D35 -2.17075 0.00001 0.00000 0.00005 0.00005 -2.17070 D36 2.01588 -0.00001 0.00000 -0.00008 -0.00008 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09656 0.00001 0.00000 0.00013 0.00013 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01588 0.00001 0.00000 0.00008 0.00008 -2.01580 D41 -1.12980 -0.00001 0.00000 -0.00035 -0.00035 -1.13015 D42 1.63830 -0.00001 0.00000 -0.00030 -0.00030 1.63801 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.004635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6373 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8457 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6904 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6943 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.445 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3923 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6373 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8457 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0791 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3919 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6904 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3923 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3919 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0791 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8457 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6373 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6904 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6943 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.445 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.445 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8457 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6373 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6904 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3923 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0791 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3923 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3919 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0791 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0007 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4534 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9458 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7329 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0007 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4534 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8678 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9458 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1238 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3749 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3749 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5012 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1238 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5012 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7329 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8678 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4534 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9458 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0007 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4534 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0007 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9458 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7329 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8678 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1238 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3749 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3749 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5012 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1238 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5012 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7329 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RHF|3-21G|C6H10|JM3109|11-Dec-2011|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-0.4601786003,3.5420552075,-0.1106707813|C,-1.2124167442,2 .3852735878,-0.0437444583|C,-0.6780882905,1.1976908638,0.4173688152|C, 0.8206469811,0.7308422602,-1.0368294809|C,0.7345388084,1.7788065897,-1 .9328435546|C,1.0385566713,3.0752066039,-1.5648690775|H,-0.8891649816, 4.4307278359,-0.534420332|H,-2.088432728,2.3264556515,-0.6663929232|H, 0.1072855714,1.6425002916,-2.79686244|H,1.8220610399,3.2404881072,-0.8 488247837|H,0.8986546288,3.8738308945,-2.2691124292|H,0.2867750494,3.7 187220785,0.6408380766|H,-1.2727724103,0.3037173434,0.3951386596|H,0.0 553833633,1.2293127368,1.2015472974|H,1.5906693538,0.7510787655,-0.288 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 16:27:36 2011.