Entering Link 1 = C:\G03W\l1.exe PID= 1876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_geometry_boat_qst2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(qst2,noeigen) freq rhf/3-21g geom=connectivity ----------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,11=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 2 A8 1 D7 0 H 6 B10 1 A9 10 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 4 A11 5 D10 0 H 3 B13 4 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.31614 B2 1.50893 B3 1.55264 B4 1.50893 B5 3.35922 B6 1.07338 B7 1.07693 B8 1.07693 B9 1.07465 B10 1.07338 B11 1.07465 B12 1.08559 B13 1.08476 B14 1.08476 B15 1.08559 A1 124.81301 A2 100. A3 100. A4 59.59286 A5 121.8653 A6 115.50571 A7 115.50571 A8 117.999 A9 98.07903 A10 121.82336 A11 111.20097 A12 112.31719 A13 112.84402 A14 112.74339 D1 -114.65005 D2 0. D3 -94.83483 D4 179.11307 D5 64.32167 D6 -64.32167 D7 72.80526 D8 -121.41352 D9 -1.05391 D10 119.30533 D11 -119.9015 D12 -4.8675 D13 -127.17954 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 124.81301 C 1 B3 2 A1 3 D1 0 C 1 B4 2 A2 3 D2 0 C 1 B5 2 A3 3 D3 0 H 1 B6 2 A4 3 D4 0 H 2 B7 3 A5 1 D5 0 H 5 B8 6 A6 1 D6 0 H 6 B9 1 A7 2 D7 0 H 6 B10 1 A8 2 D8 0 H 1 B11 2 A9 3 D9 0 H 3 B12 1 A10 2 D10 0 H 3 B13 2 A11 1 D11 0 H 4 B14 5 A12 6 D12 0 H 4 B15 5 A13 6 D13 0 Variables: B1 1.50893 B2 1.31614 B3 3.35922 B4 2.34546 B5 1.55264 B6 1.08559 B7 1.07693 B8 1.07693 B9 1.08476 B10 1.08559 B11 1.08476 B12 1.07338 B13 1.07465 B14 1.07465 B15 1.07338 A1 59.59286 A2 60.68642 A3 100. A4 112.74339 A5 119.67341 A6 115.50571 A7 112.31719 A8 111.20097 A9 112.84402 A10 151.49544 A11 121.82336 A12 121.82336 A13 121.8653 D1 94.83483 D2 114.65005 D3 114.65005 D4 -127.17954 D5 178.93185 D6 64.32167 D7 -119.9015 D8 119.30533 D9 -4.8675 D10 1.57854 D11 1.05391 D12 -1.05391 D13 179.11307 Iteration 1 RMS(Cart)= 0.08474257 RMS(Int)= 0.21993522 Iteration 2 RMS(Cart)= 0.05233120 RMS(Int)= 0.15815448 Iteration 3 RMS(Cart)= 0.05585512 RMS(Int)= 0.10814798 Iteration 4 RMS(Cart)= 0.05794699 RMS(Int)= 0.06616024 Iteration 5 RMS(Cart)= 0.05009676 RMS(Int)= 0.03188768 Iteration 6 RMS(Cart)= 0.03658092 RMS(Int)= 0.01695167 Iteration 7 RMS(Cart)= 0.00063668 RMS(Int)= 0.01694775 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01694775 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01694775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.389 1.5526 3.2253 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.389 3.2253 1.5526 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4518 121.8653 112.7434 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4366 121.8234 112.844 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5866 116.3111 107.7108 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7716 124.813 124.813 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6105 119.6734 115.5057 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6105 115.5057 119.6734 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1932 100.0 64.1281 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4518 112.7434 121.8653 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4366 112.844 121.8234 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.8003 111.201 98.079 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.0722 112.3172 108.7944 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5866 107.7108 116.3111 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1932 100.0 64.1281 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.0722 112.3172 108.7944 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.8003 111.201 98.079 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4366 112.844 121.8234 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4518 112.7434 121.8653 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5866 107.7108 116.3111 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7716 124.813 124.813 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6105 115.5057 119.6734 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6105 119.6734 115.5057 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4366 121.8234 112.844 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4518 121.8653 112.7434 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5866 116.3111 107.7108 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1932 64.1281 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.8003 98.079 111.201 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.0722 108.7944 112.3172 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1932 64.1281 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.0722 108.7944 112.3172 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.8003 98.079 111.201 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.345 179.1131 -127.1795 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6719 0.1812 53.8488 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.4924 -1.0539 -4.8675 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5245 -179.9858 176.1608 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1945 -114.65 -95.8637 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.345 127.1795 -179.1131 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.4924 4.8675 1.0539 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7886 64.3217 83.0682 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6719 -53.8488 -0.1812 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5245 -176.1608 179.9858 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5574 119.9015 117.0008 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5435 -119.3053 -121.5856 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5435 119.3053 121.5856 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.8991 -120.7932 -121.4135 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5574 -119.9015 -117.0008 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.8991 120.7932 121.4135 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1945 114.65 95.8637 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7886 -64.3217 -83.0682 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.4924 -4.8675 -1.0539 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5245 176.1608 -179.9858 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.345 -127.1795 179.1131 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6719 53.8488 0.1812 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.4924 1.0539 4.8675 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.345 -179.1131 127.1795 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5245 179.9858 -176.1608 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6719 -0.1812 -53.8488 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1945 95.8637 114.65 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7886 -83.0682 -64.3217 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5574 -117.0008 -119.9015 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5435 121.5856 119.3053 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5435 -121.5856 -119.3053 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.8991 121.4135 120.7932 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5574 117.0008 119.9015 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.8991 -121.4135 -120.7932 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1945 -95.8637 -114.65 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7886 83.0682 64.3217 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 -0.039762 -0.433280 0.061180 2 6 0 0.054610 -0.003037 1.403278 3 6 0 1.250819 0.398117 2.038416 4 6 0 1.031220 -1.740165 3.080867 5 6 0 -0.129715 -1.797851 2.278283 6 6 0 -0.259361 -2.571562 1.103632 7 1 0 -0.962686 -0.317919 -0.486714 8 1 0 -0.848718 0.004914 1.989555 9 1 0 -0.972054 -1.196030 2.575037 10 1 0 0.551879 -3.216507 0.800814 11 1 0 -1.229625 -2.917156 0.780461 12 1 0 0.839603 -0.414878 -0.565031 13 1 0 1.225253 1.091560 2.865320 14 1 0 2.166423 0.439864 1.467724 15 1 0 1.878699 -2.361765 2.833569 16 1 0 0.958314 -1.507677 4.132495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412530 0.000000 3 C 2.503254 1.412530 0.000000 4 C 3.460269 2.604935 2.388970 0.000000 5 C 2.604935 2.005235 2.604935 1.412530 0.000000 6 C 2.388970 2.604935 3.460269 2.503254 1.412530 7 H 1.079485 2.169358 3.433453 4.327365 3.244880 8 H 2.136599 1.076934 2.136599 2.787549 1.962216 9 H 2.787549 1.962216 2.787549 2.136599 1.076934 10 H 2.939974 3.307057 3.884029 2.758260 2.158719 11 H 2.846538 3.244880 4.327365 3.433453 2.169358 12 H 1.079705 2.158719 2.758260 3.884029 3.307057 13 H 3.433453 2.169358 1.079485 2.846538 3.244880 14 H 2.758260 2.158719 1.079705 2.939974 3.307057 15 H 3.884029 3.307057 2.939974 1.079705 2.158719 16 H 4.327365 3.244880 2.846538 1.079485 2.169358 6 7 8 9 10 6 C 0.000000 7 H 2.846538 0.000000 8 H 2.787549 2.499824 0.000000 9 H 2.136599 3.185198 1.341740 0.000000 10 H 1.079705 3.514748 3.708413 3.090723 0.000000 11 H 1.079485 2.903967 3.185198 2.499824 1.806594 12 H 2.939974 1.806594 3.090723 3.708413 3.130087 13 H 4.327365 4.243800 2.499824 3.185198 4.824423 14 H 3.884029 3.766349 3.090723 3.708413 4.052231 15 H 2.758260 4.824423 3.708413 3.090723 2.573544 16 H 3.433453 5.142262 3.185198 2.499824 3.766349 11 12 13 14 15 11 H 0.000000 12 H 3.514748 0.000000 13 H 5.142262 3.766349 0.000000 14 H 4.824423 2.573544 1.806594 0.000000 15 H 3.766349 4.052231 3.514748 3.130087 0.000000 16 H 4.243800 4.824423 2.903967 3.514748 1.806594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.251627 1.194485 -0.197755 2 6 0 0.000000 1.002617 0.428230 3 6 0 1.251627 1.194485 -0.197755 4 6 0 1.251627 -1.194485 -0.197755 5 6 0 0.000000 -1.002617 0.428230 6 6 0 -1.251627 -1.194485 -0.197755 7 1 0 -2.121900 1.451984 0.386716 8 1 0 0.000000 0.670870 1.452793 9 1 0 0.000000 -0.670870 1.452793 10 1 0 -1.286772 -1.565043 -1.211271 11 1 0 -2.121900 -1.451984 0.386716 12 1 0 -1.286772 1.565043 -1.211271 13 1 0 2.121900 1.451984 0.386716 14 1 0 1.286772 1.565043 -1.211271 15 1 0 1.286772 -1.565043 -1.211271 16 1 0 2.121900 -1.451984 0.386716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3169218 3.9194764 2.3848382 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 228.5883788546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.442788232 A.U. after 11 cycles Convg = 0.3774D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** 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 -- -11.17340 -11.17234 -11.17149 -11.17107 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10982 -1.01752 -0.92859 -0.87975 Alpha occ. eigenvalues -- -0.81917 -0.71517 -0.66627 -0.61342 -0.60489 Alpha occ. eigenvalues -- -0.56935 -0.53890 -0.53813 -0.51158 -0.49311 Alpha occ. eigenvalues -- -0.45419 -0.27063 -0.24881 Alpha virt. eigenvalues -- 0.10733 0.11343 0.24322 0.29529 0.31167 Alpha virt. eigenvalues -- 0.31966 0.34948 0.35068 0.36363 0.36567 Alpha virt. eigenvalues -- 0.37157 0.39874 0.48485 0.50252 0.54407 Alpha virt. eigenvalues -- 0.57972 0.62471 0.82477 0.85917 0.95258 Alpha virt. eigenvalues -- 0.96748 0.98256 1.02403 1.02926 1.03731 Alpha virt. eigenvalues -- 1.04899 1.07004 1.10982 1.16320 1.23476 Alpha virt. eigenvalues -- 1.25116 1.25140 1.26114 1.31593 1.32219 Alpha virt. eigenvalues -- 1.36002 1.36204 1.36922 1.37624 1.38152 Alpha virt. eigenvalues -- 1.45309 1.45417 1.60308 1.62383 1.77648 Alpha virt. eigenvalues -- 1.78673 1.79199 2.06683 2.13651 2.38528 Alpha virt. eigenvalues -- 3.02298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268755 0.469894 -0.075081 -0.004830 -0.061492 0.031923 2 C 0.469894 5.846961 0.469894 -0.061492 -0.502195 -0.061492 3 C -0.075081 0.469894 5.268755 0.031923 -0.061492 -0.004830 4 C -0.004830 -0.061492 0.031923 5.268755 0.469894 -0.075081 5 C -0.061492 -0.502195 -0.061492 0.469894 5.846961 0.469894 6 C 0.031923 -0.061492 -0.004830 -0.075081 0.469894 5.268755 7 H 0.391526 -0.048743 0.002046 -0.000019 0.000564 -0.001847 8 H -0.044259 0.419880 -0.044259 0.001593 -0.038596 0.001593 9 H 0.001593 -0.038596 0.001593 -0.044259 0.419880 -0.044259 10 H -0.001031 0.001207 0.000146 0.000212 -0.052641 0.395341 11 H -0.001847 0.000564 -0.000019 0.002046 -0.048743 0.391526 12 H 0.395341 -0.052641 0.000212 0.000146 0.001207 -0.001031 13 H 0.002046 -0.048743 0.391526 -0.001847 0.000564 -0.000019 14 H 0.000212 -0.052641 0.395341 -0.001031 0.001207 0.000146 15 H 0.000146 0.001207 -0.001031 0.395341 -0.052641 0.000212 16 H -0.000019 0.000564 -0.001847 0.391526 -0.048743 0.002046 7 8 9 10 11 12 1 C 0.391526 -0.044259 0.001593 -0.001031 -0.001847 0.395341 2 C -0.048743 0.419880 -0.038596 0.001207 0.000564 -0.052641 3 C 0.002046 -0.044259 0.001593 0.000146 -0.000019 0.000212 4 C -0.000019 0.001593 -0.044259 0.000212 0.002046 0.000146 5 C 0.000564 -0.038596 0.419880 -0.052641 -0.048743 0.001207 6 C -0.001847 0.001593 -0.044259 0.395341 0.391526 -0.001031 7 H 0.468045 -0.001321 0.000112 0.000005 -0.000129 -0.025687 8 H -0.001321 0.481967 -0.020256 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020256 0.481967 0.002058 -0.001321 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470228 -0.025687 -0.000146 11 H -0.000129 0.000112 -0.001321 -0.025687 0.468045 0.000005 12 H -0.025687 0.002058 -0.000068 -0.000146 0.000005 0.470228 13 H -0.000051 -0.001321 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001567 15 H 0.000001 -0.000068 0.002058 0.001567 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001321 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002046 0.000212 0.000146 -0.000019 2 C -0.048743 -0.052641 0.001207 0.000564 3 C 0.391526 0.395341 -0.001031 -0.001847 4 C -0.001847 -0.001031 0.395341 0.391526 5 C 0.000564 0.001207 -0.052641 -0.048743 6 C -0.000019 0.000146 0.000212 0.002046 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001321 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001321 10 H 0.000001 -0.000015 0.001567 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001567 -0.000015 0.000001 13 H 0.468045 -0.025687 0.000005 -0.000129 14 H -0.025687 0.470228 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470228 -0.025687 16 H -0.000129 0.000005 -0.025687 0.468045 Mulliken atomic charges: 1 1 C -0.372876 2 C -0.343629 3 C -0.372876 4 C -0.372876 5 C -0.343629 6 C -0.372876 7 H 0.215489 8 H 0.240777 9 H 0.240777 10 H 0.208813 11 H 0.215489 12 H 0.208813 13 H 0.215489 14 H 0.208813 15 H 0.208813 16 H 0.215489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051426 2 C -0.102852 3 C 0.051426 4 C 0.051426 5 C -0.102852 6 C 0.051426 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.0001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3217 Tot= 0.3217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8494 YY= -43.1697 ZZ= -36.6143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0284 YY= -4.2919 ZZ= 2.2635 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1970 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9502 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9733 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6624 YYYY= -413.1163 ZZZZ= -91.0948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5013 XXZZ= -71.5636 YYZZ= -74.7399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285883788546D+02 E-N=-9.951308285842D+02 KE= 2.310854692952D+02 Symmetry A1 KE= 7.417105672215D+01 Symmetry A2 KE= 3.956698590906D+01 Symmetry B1 KE= 4.085550569927D+01 Symmetry B2 KE= 7.649192096475D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008880652 0.025504348 0.036080380 2 6 0.040039826 0.137200653 -0.083825551 3 6 -0.033960287 -0.002093948 -0.029554117 4 6 -0.035412714 -0.016236537 -0.022659348 5 6 0.010061810 -0.154701458 0.058482038 6 6 0.007428224 0.011361758 0.042975149 7 1 -0.001668697 -0.013016452 0.009314638 8 1 0.011565440 0.045233640 -0.026569041 9 1 0.001795260 -0.049900613 0.019810638 10 1 0.001066432 0.008026196 0.000021797 11 1 0.001248632 0.015390185 -0.004534114 12 1 -0.000270571 -0.004992477 0.006368637 13 1 -0.003910247 -0.014460467 0.005880470 14 1 -0.003603923 -0.007139835 0.001261772 15 1 -0.002266920 0.005878838 -0.005085067 16 1 -0.000992918 0.013946170 -0.007968282 ------------------------------------------------------------------- Cartesian Forces: Max 0.154701458 RMS 0.038215951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092862299 RMS 0.031522071 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. LST/QST climbing along tangent vector Eigenvalues --- 0.05612 0.01824 0.01923 0.01923 0.03318 Eigenvalues --- 0.03363 0.03886 0.04299 0.05203 0.05209 Eigenvalues --- 0.05216 0.05346 0.00752 0.06105 0.07399 Eigenvalues --- 0.07700 0.07753 0.08066 0.08205 0.08695 Eigenvalues --- 0.08727 0.10220 0.10328 0.12362 0.15989 Eigenvalues --- 0.15997 0.17492 0.21968 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36057 Eigenvalues --- 0.36057 0.36367 0.36367 0.38854 0.41377 Eigenvalues --- 0.42738 0.436051000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.06614 0.00418 0.00345 -0.06614 0.00000 R6 R7 R8 R9 R10 1 0.57357 -0.00418 -0.00345 -0.06614 -0.00345 R11 R12 R13 R14 R15 1 -0.00418 0.06614 0.00000 0.00345 0.00418 R16 A1 A2 A3 A4 1 -0.57357 -0.02826 -0.02763 -0.02611 0.00000 A5 A6 A7 A8 A9 1 -0.01312 0.01312 -0.11184 0.02826 0.02763 A10 A11 A12 A13 A14 1 -0.04188 -0.00845 0.02611 -0.11184 -0.00845 A15 A16 A17 A18 A19 1 -0.04188 0.02763 0.02826 0.02611 0.00000 A20 A21 A22 A23 A24 1 0.01312 -0.01312 -0.02763 -0.02826 -0.02611 A25 A26 A27 A28 A29 1 0.11184 0.04188 0.00845 0.11184 0.00845 A30 D1 D2 D3 D4 1 0.04188 0.16961 0.16949 -0.01342 -0.01354 D5 D6 D7 D8 D9 1 0.05646 0.16961 -0.01342 0.05634 0.16949 D10 D11 D12 D13 D14 1 -0.01354 0.00000 -0.00910 -0.00699 0.00699 D15 D16 D17 D18 D19 1 -0.00211 0.00000 0.00910 0.00000 0.00211 D20 D21 D22 D23 D24 1 -0.05646 -0.05634 0.01342 0.01354 -0.16961 D25 D26 D27 D28 D29 1 -0.16949 0.01342 -0.16961 0.01354 -0.16949 D30 D31 D32 D33 D34 1 0.05646 0.05634 0.00000 -0.00910 -0.00699 D35 D36 D37 D38 D39 1 0.00699 -0.00211 0.00000 0.00910 0.00000 D40 D41 D42 1 0.00211 -0.05646 -0.05634 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06614 0.06614 0.00000 0.05612 2 R2 0.00418 0.00418 0.00000 0.01824 3 R3 0.00345 0.00345 -0.02506 0.01923 4 R4 -0.06614 -0.06614 0.00000 0.01923 5 R5 0.00000 0.00000 0.00000 0.03318 6 R6 0.57357 0.57357 -0.06447 0.03363 7 R7 -0.00418 -0.00418 0.00000 0.03886 8 R8 -0.00345 -0.00345 0.06566 0.04299 9 R9 -0.06614 -0.06614 0.00000 0.05203 10 R10 -0.00345 -0.00345 0.01082 0.05209 11 R11 -0.00418 -0.00418 0.00000 0.05216 12 R12 0.06614 0.06614 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 0.00418 0.00418 0.00000 0.07399 16 R16 -0.57357 -0.57357 -0.00270 0.07700 17 A1 -0.02826 -0.02826 0.00000 0.07753 18 A2 -0.02763 -0.02763 0.00000 0.08066 19 A3 -0.02611 -0.02611 -0.00547 0.08205 20 A4 0.00000 0.00000 0.00000 0.08695 21 A5 -0.01312 -0.01312 0.00000 0.08727 22 A6 0.01312 0.01312 0.00000 0.10220 23 A7 -0.11184 -0.11184 -0.07539 0.10328 24 A8 0.02826 0.02826 0.00000 0.12362 25 A9 0.02763 0.02763 0.00000 0.15989 26 A10 -0.04188 -0.04188 0.00000 0.15997 27 A11 -0.00845 -0.00845 0.00000 0.17492 28 A12 0.02611 0.02611 0.04937 0.21968 29 A13 -0.11184 -0.11184 0.00000 0.36028 30 A14 -0.00845 -0.00845 -0.00281 0.36030 31 A15 -0.04188 -0.04188 -0.00243 0.36030 32 A16 0.02763 0.02763 -0.00149 0.36030 33 A17 0.02826 0.02826 0.00000 0.36054 34 A18 0.02611 0.02611 -0.00400 0.36057 35 A19 0.00000 0.00000 -0.00183 0.36057 36 A20 0.01312 0.01312 -0.00163 0.36057 37 A21 -0.01312 -0.01312 -0.01685 0.36367 38 A22 -0.02763 -0.02763 -0.00034 0.36367 39 A23 -0.02826 -0.02826 0.00000 0.38854 40 A24 -0.02611 -0.02611 0.00000 0.41377 41 A25 0.11184 0.11184 0.00000 0.42738 42 A26 0.04188 0.04188 -0.06454 0.43605 43 A27 0.00845 0.00845 0.000001000.00000 44 A28 0.11184 0.11184 0.000001000.00000 45 A29 0.00845 0.00845 0.000001000.00000 46 A30 0.04188 0.04188 0.000001000.00000 47 D1 0.16961 0.16961 0.000001000.00000 48 D2 0.16949 0.16949 0.000001000.00000 49 D3 -0.01342 -0.01342 0.000001000.00000 50 D4 -0.01354 -0.01354 0.000001000.00000 51 D5 0.05646 0.05646 0.000001000.00000 52 D6 0.16961 0.16961 0.000001000.00000 53 D7 -0.01342 -0.01342 0.000001000.00000 54 D8 0.05634 0.05634 0.000001000.00000 55 D9 0.16949 0.16949 0.000001000.00000 56 D10 -0.01354 -0.01354 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00910 -0.00910 0.000001000.00000 59 D13 -0.00699 -0.00699 0.000001000.00000 60 D14 0.00699 0.00699 0.000001000.00000 61 D15 -0.00211 -0.00211 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00910 0.00910 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00211 0.00211 0.000001000.00000 66 D20 -0.05646 -0.05646 0.000001000.00000 67 D21 -0.05634 -0.05634 0.000001000.00000 68 D22 0.01342 0.01342 0.000001000.00000 69 D23 0.01354 0.01354 0.000001000.00000 70 D24 -0.16961 -0.16961 0.000001000.00000 71 D25 -0.16949 -0.16949 0.000001000.00000 72 D26 0.01342 0.01342 0.000001000.00000 73 D27 -0.16961 -0.16961 0.000001000.00000 74 D28 0.01354 0.01354 0.000001000.00000 75 D29 -0.16949 -0.16949 0.000001000.00000 76 D30 0.05646 0.05646 0.000001000.00000 77 D31 0.05634 0.05634 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00910 -0.00910 0.000001000.00000 80 D34 -0.00699 -0.00699 0.000001000.00000 81 D35 0.00699 0.00699 0.000001000.00000 82 D36 -0.00211 -0.00211 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00910 0.00910 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00211 0.00211 0.000001000.00000 87 D41 -0.05646 -0.05646 0.000001000.00000 88 D42 -0.05634 -0.05634 0.000001000.00000 RFO step: Lambda0=5.612232381D-02 Lambda=-1.07037437D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05224887 RMS(Int)= 0.00114250 Iteration 2 RMS(Cart)= 0.00152425 RMS(Int)= 0.00023666 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00023665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66930 -0.06454 0.00000 -0.02367 -0.02289 2.64640 R2 2.03993 -0.00469 0.00000 -0.00198 -0.00198 2.03795 R3 2.04035 -0.00400 0.00000 -0.00169 -0.00169 2.03866 R4 2.66930 -0.06454 0.00000 -0.02179 -0.02289 2.64640 R5 2.03511 -0.02383 0.00000 -0.00968 -0.00968 2.02543 R6 4.51450 0.09286 0.00000 0.11025 0.12655 4.64105 R7 2.03993 -0.00469 0.00000 -0.00186 -0.00198 2.03795 R8 2.04035 -0.00400 0.00000 -0.00159 -0.00169 2.03866 R9 2.66930 -0.06454 0.00000 -0.02179 -0.02289 2.64640 R10 2.04035 -0.00400 0.00000 -0.00159 -0.00169 2.03866 R11 2.03993 -0.00469 0.00000 -0.00186 -0.00198 2.03795 R12 2.66930 -0.06454 0.00000 -0.02367 -0.02289 2.64640 R13 2.03511 -0.02383 0.00000 -0.00968 -0.00968 2.02543 R14 2.04035 -0.00400 0.00000 -0.00169 -0.00169 2.03866 R15 2.03993 -0.00469 0.00000 -0.00198 -0.00198 2.03795 R16 4.51450 0.09286 0.00000 0.12654 0.12655 4.64105 A1 2.10228 -0.00504 0.00000 -0.00356 -0.00374 2.09854 A2 2.08456 -0.00778 0.00000 -0.00592 -0.00552 2.07904 A3 1.98246 0.01070 0.00000 0.00670 0.00654 1.98900 A4 2.17768 0.04543 0.00000 0.02171 0.02128 2.19895 A5 2.05269 -0.02291 0.00000 -0.01089 -0.01099 2.04171 A6 2.05269 -0.02291 0.00000 -0.01127 -0.01099 2.04171 A7 1.43454 0.03924 0.00000 0.04091 0.03736 1.47191 A8 2.10228 -0.00504 0.00000 -0.00436 -0.00374 2.09854 A9 2.08456 -0.00778 0.00000 -0.00670 -0.00552 2.07904 A10 1.81166 0.01082 0.00000 0.00867 0.00767 1.81933 A11 1.92112 -0.04776 0.00000 -0.04049 -0.04068 1.88044 A12 1.98246 0.01070 0.00000 0.00596 0.00654 1.98900 A13 1.43454 0.03924 0.00000 0.04091 0.03736 1.47191 A14 1.92112 -0.04776 0.00000 -0.04049 -0.04068 1.88044 A15 1.81166 0.01082 0.00000 0.00867 0.00767 1.81933 A16 2.08456 -0.00778 0.00000 -0.00670 -0.00552 2.07904 A17 2.10228 -0.00504 0.00000 -0.00436 -0.00374 2.09854 A18 1.98246 0.01070 0.00000 0.00596 0.00654 1.98900 A19 2.17768 0.04543 0.00000 0.02171 0.02128 2.19895 A20 2.05269 -0.02291 0.00000 -0.01127 -0.01099 2.04171 A21 2.05269 -0.02291 0.00000 -0.01089 -0.01099 2.04171 A22 2.08456 -0.00778 0.00000 -0.00592 -0.00552 2.07904 A23 2.10228 -0.00504 0.00000 -0.00356 -0.00374 2.09854 A24 1.98246 0.01070 0.00000 0.00670 0.00654 1.98900 A25 1.43454 0.03924 0.00000 0.03774 0.03736 1.47191 A26 1.81166 0.01082 0.00000 0.00748 0.00767 1.81933 A27 1.92112 -0.04776 0.00000 -0.04073 -0.04068 1.88044 A28 1.43454 0.03924 0.00000 0.03774 0.03736 1.47191 A29 1.92112 -0.04776 0.00000 -0.04073 -0.04068 1.88044 A30 1.81166 0.01082 0.00000 0.00748 0.00767 1.81933 D1 -2.67638 -0.02907 0.00000 -0.04265 -0.03897 -2.71535 D2 0.48297 -0.00235 0.00000 -0.01154 -0.01156 0.47140 D3 -0.06095 -0.03049 0.00000 -0.04664 -0.04284 -0.10379 D4 3.09839 -0.00377 0.00000 -0.01553 -0.01543 3.08295 D5 -1.83599 0.06418 0.00000 0.07138 0.06927 -1.76672 D6 2.67638 0.02907 0.00000 0.03783 0.03897 2.71535 D7 0.06095 0.03049 0.00000 0.04702 0.04284 0.10379 D8 1.28785 0.03746 0.00000 0.04028 0.04186 1.32971 D9 -0.48297 0.00235 0.00000 0.00673 0.01156 -0.47140 D10 -3.09839 0.00377 0.00000 0.01592 0.01543 -3.08295 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06922 0.00307 0.00000 0.00509 0.00418 2.07340 D13 -2.08643 -0.00264 0.00000 -0.00372 -0.00441 -2.09084 D14 2.08643 0.00264 0.00000 0.00372 0.00441 2.09084 D15 -2.12754 0.00570 0.00000 0.00881 0.00860 -2.11894 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06922 -0.00307 0.00000 -0.00509 -0.00418 -2.07340 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12754 -0.00570 0.00000 -0.00881 -0.00860 2.11894 D20 1.83599 -0.06418 0.00000 -0.07138 -0.06927 1.76672 D21 -1.28785 -0.03746 0.00000 -0.04028 -0.04186 -1.32971 D22 -0.06095 -0.03049 0.00000 -0.04702 -0.04284 -0.10379 D23 3.09839 -0.00377 0.00000 -0.01592 -0.01543 3.08295 D24 -2.67638 -0.02907 0.00000 -0.03783 -0.03897 -2.71535 D25 0.48297 -0.00235 0.00000 -0.00673 -0.01156 0.47140 D26 0.06095 0.03049 0.00000 0.04664 0.04284 0.10379 D27 2.67638 0.02907 0.00000 0.04265 0.03897 2.71535 D28 -3.09839 0.00377 0.00000 0.01553 0.01543 -3.08295 D29 -0.48297 0.00235 0.00000 0.01154 0.01156 -0.47140 D30 1.83599 -0.06418 0.00000 -0.07298 -0.06927 1.76672 D31 -1.28785 -0.03746 0.00000 -0.04188 -0.04186 -1.32971 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06922 -0.00307 0.00000 -0.00483 -0.00418 -2.07340 D34 2.08643 0.00264 0.00000 0.00392 0.00441 2.09084 D35 -2.08643 -0.00264 0.00000 -0.00392 -0.00441 -2.09084 D36 2.12754 -0.00570 0.00000 -0.00875 -0.00860 2.11894 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06922 0.00307 0.00000 0.00483 0.00418 2.07340 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12754 0.00570 0.00000 0.00875 0.00860 -2.11894 D41 -1.83599 0.06418 0.00000 0.07298 0.06927 -1.76672 D42 1.28785 0.03746 0.00000 0.04188 0.04186 1.32971 Item Value Threshold Converged? Maximum Force 0.092862 0.000450 NO RMS Force 0.031522 0.000300 NO Maximum Displacement 0.249205 0.001800 NO RMS Displacement 0.052901 0.001200 NO Predicted change in Energy=-7.881357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038317 -0.400743 0.051492 2 6 0 0.063505 0.074604 1.364826 3 6 0 1.248244 0.428065 2.022568 4 6 0 1.022489 -1.770158 3.094242 5 6 0 -0.136832 -1.876113 2.315836 6 6 0 -0.264072 -2.598965 1.123166 7 1 0 -0.956809 -0.279102 -0.500417 8 1 0 -0.844298 0.136788 1.931219 9 1 0 -0.994089 -1.321751 2.642283 10 1 0 0.558597 -3.212699 0.790925 11 1 0 -1.231334 -2.952205 0.802770 12 1 0 0.844787 -0.426001 -0.567641 13 1 0 1.225872 1.126990 2.843562 14 1 0 2.174786 0.430789 1.469984 15 1 0 1.888595 -2.355909 2.828550 16 1 0 0.951348 -1.546113 4.146749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400417 0.000000 3 C 2.495456 1.400417 0.000000 4 C 3.501276 2.704381 2.455938 0.000000 5 C 2.704381 2.179416 2.704381 1.400417 0.000000 6 C 2.455938 2.704381 3.501276 2.495456 1.400417 7 H 1.078438 2.155290 3.424587 4.366055 3.339773 8 H 2.114691 1.071809 2.114691 2.911006 2.167997 9 H 2.911006 2.167997 2.911006 2.114691 1.071809 10 H 2.968193 3.373550 3.904833 2.757061 2.143696 11 H 2.915076 3.339773 4.366055 3.424587 2.155290 12 H 1.078813 2.143696 2.757061 3.904833 3.373550 13 H 3.424587 2.155290 1.078438 2.915076 3.339773 14 H 2.757061 2.143696 1.078813 2.968193 3.373550 15 H 3.904833 3.373550 2.968193 1.078813 2.143696 16 H 4.366055 3.339773 2.915076 1.078438 2.155290 6 7 8 9 10 6 C 0.000000 7 H 2.915076 0.000000 8 H 2.911006 2.469509 0.000000 9 H 2.114691 3.311355 1.629535 0.000000 10 H 1.078813 3.545421 3.806238 3.068231 0.000000 11 H 1.078438 2.986492 3.311355 2.469509 1.808825 12 H 2.968193 1.808825 3.068231 3.806238 3.113406 13 H 4.366055 4.233602 2.469509 3.311355 4.846800 14 H 3.904833 3.767401 3.068231 3.806238 4.043290 15 H 2.757061 4.846800 3.806238 3.068231 2.579709 16 H 3.424587 5.180977 3.311355 2.469509 3.767401 11 12 13 14 15 11 H 0.000000 12 H 3.545421 0.000000 13 H 5.180977 3.767401 0.000000 14 H 4.846800 2.579709 1.808825 0.000000 15 H 3.767401 4.043290 3.545421 3.113406 0.000000 16 H 4.233602 4.846800 2.986492 3.545421 1.808825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.247728 1.227969 0.195173 2 6 0 0.000000 1.089708 -0.425492 3 6 0 -1.247728 1.227969 0.195173 4 6 0 -1.247728 -1.227969 0.195173 5 6 0 0.000000 -1.089708 -0.425492 6 6 0 1.247728 -1.227969 0.195173 7 1 0 2.116801 1.493246 -0.385660 8 1 0 0.000000 0.814767 -1.461437 9 1 0 0.000000 -0.814767 -1.461437 10 1 0 1.289855 -1.556703 1.221816 11 1 0 2.116801 -1.493246 -0.385660 12 1 0 1.289855 1.556703 1.221816 13 1 0 -2.116801 1.493246 -0.385660 14 1 0 -1.289855 1.556703 1.221816 15 1 0 -1.289855 -1.556703 1.221816 16 1 0 -2.116801 -1.493246 -0.385660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3345845 3.6603396 2.2922482 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 225.9163544102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.504038955 A.U. after 12 cycles Convg = 0.2349D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009374510 0.015611687 0.029513154 2 6 0.028812595 0.085141361 -0.054607184 3 6 -0.024992425 -0.006527623 -0.023138739 4 6 -0.025352176 -0.010030592 -0.021430979 5 6 0.009934756 -0.098676045 0.035007146 6 6 0.009014759 0.012108719 0.031220914 7 1 -0.001773410 -0.012560702 0.008260930 8 1 0.002698681 0.021104882 -0.010635760 9 1 -0.001673009 -0.021463156 0.010116933 10 1 0.000571613 0.006648753 -0.001230546 11 1 0.000986164 0.014309831 -0.004838944 12 1 -0.000630832 -0.005059703 0.004477539 13 1 -0.003257179 -0.013516552 0.005987719 14 1 -0.002209442 -0.006076649 0.002059029 15 1 -0.001006997 0.005631807 -0.003649057 16 1 -0.000497606 0.013353981 -0.007112155 ------------------------------------------------------------------- Cartesian Forces: Max 0.098676045 RMS 0.024649761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043757488 RMS 0.017632670 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 LST/QST climbing along tangent vector Eigenvalues --- 0.05623 0.01834 0.01926 0.02067 0.03285 Eigenvalues --- 0.03650 0.04179 0.05370 0.05425 0.05455 Eigenvalues --- 0.05552 0.00705 0.06130 0.07315 0.07338 Eigenvalues --- 0.07851 0.07873 0.07921 0.08398 0.08405 Eigenvalues --- 0.08524 0.10254 0.12231 0.15977 0.15984 Eigenvalues --- 0.17376 0.17646 0.34161 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36056 0.36057 Eigenvalues --- 0.36057 0.36367 0.39118 0.40779 0.41494 Eigenvalues --- 0.42820 0.558751000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.06617 0.00418 0.00345 -0.06617 0.00000 R6 R7 R8 R9 R10 1 0.57441 -0.00418 -0.00345 -0.06617 -0.00345 R11 R12 R13 R14 R15 1 -0.00418 0.06617 0.00000 0.00345 0.00418 R16 A1 A2 A3 A4 1 -0.57441 -0.03118 -0.02639 -0.02577 0.00000 A5 A6 A7 A8 A9 1 -0.01302 0.01302 -0.11154 0.03118 0.02639 A10 A11 A12 A13 A14 1 -0.04338 -0.00825 0.02577 -0.11154 -0.00825 A15 A16 A17 A18 A19 1 -0.04338 0.02639 0.03118 0.02577 0.00000 A20 A21 A22 A23 A24 1 0.01302 -0.01302 -0.02639 -0.03118 -0.02577 A25 A26 A27 A28 A29 1 0.11154 0.04338 0.00825 0.11154 0.00825 A30 D1 D2 D3 D4 1 0.04338 0.16909 0.16879 -0.01352 -0.01382 D5 D6 D7 D8 D9 1 0.05576 0.16909 -0.01352 0.05546 0.16879 D10 D11 D12 D13 D14 1 -0.01382 0.00000 -0.00740 -0.00455 0.00455 D15 D16 D17 D18 D19 1 -0.00284 0.00000 0.00740 0.00000 0.00284 D20 D21 D22 D23 D24 1 -0.05576 -0.05546 0.01352 0.01382 -0.16909 D25 D26 D27 D28 D29 1 -0.16879 0.01352 -0.16909 0.01382 -0.16879 D30 D31 D32 D33 D34 1 0.05576 0.05546 0.00000 -0.00740 -0.00455 D35 D36 D37 D38 D39 1 0.00455 -0.00284 0.00000 0.00740 0.00000 D40 D41 D42 1 0.00284 -0.05576 -0.05546 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06617 0.06617 0.00000 0.05623 2 R2 0.00418 0.00418 0.00000 0.01834 3 R3 0.00345 0.00345 0.00000 0.01926 4 R4 -0.06617 -0.06617 0.00285 0.02067 5 R5 0.00000 0.00000 0.00000 0.03285 6 R6 0.57441 0.57441 -0.01370 0.03650 7 R7 -0.00418 -0.00418 0.00000 0.04179 8 R8 -0.00345 -0.00345 0.01424 0.05370 9 R9 -0.06617 -0.06617 0.00000 0.05425 10 R10 -0.00345 -0.00345 0.00000 0.05455 11 R11 -0.00418 -0.00418 0.00000 0.05552 12 R12 0.06617 0.06617 0.00000 0.00705 13 R13 0.00000 0.00000 0.00000 0.06130 14 R14 0.00345 0.00345 0.00438 0.07315 15 R15 0.00418 0.00418 0.00000 0.07338 16 R16 -0.57441 -0.57441 -0.00579 0.07851 17 A1 -0.03118 -0.03118 0.00000 0.07873 18 A2 -0.02639 -0.02639 0.00000 0.07921 19 A3 -0.02577 -0.02577 0.00000 0.08398 20 A4 0.00000 0.00000 -0.00840 0.08405 21 A5 -0.01302 -0.01302 0.00000 0.08524 22 A6 0.01302 0.01302 0.00000 0.10254 23 A7 -0.11154 -0.11154 0.00000 0.12231 24 A8 0.03118 0.03118 0.00000 0.15977 25 A9 0.02639 0.02639 0.00000 0.15984 26 A10 -0.04338 -0.04338 -0.02431 0.17376 27 A11 -0.00825 -0.00825 0.00000 0.17646 28 A12 0.02577 0.02577 0.01429 0.34161 29 A13 -0.11154 -0.11154 0.00000 0.36028 30 A14 -0.00825 -0.00825 0.00000 0.36030 31 A15 -0.04338 -0.04338 0.00000 0.36030 32 A16 0.02639 0.02639 -0.00295 0.36030 33 A17 0.03118 0.03118 0.00000 0.36054 34 A18 0.02577 0.02577 -0.00400 0.36056 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01302 0.01302 0.00000 0.36057 37 A21 -0.01302 -0.01302 0.00000 0.36367 38 A22 -0.02639 -0.02639 0.00000 0.39118 39 A23 -0.03118 -0.03118 -0.00910 0.40779 40 A24 -0.02577 -0.02577 0.00000 0.41494 41 A25 0.11154 0.11154 0.00000 0.42820 42 A26 0.04338 0.04338 -0.07359 0.55875 43 A27 0.00825 0.00825 0.000001000.00000 44 A28 0.11154 0.11154 0.000001000.00000 45 A29 0.00825 0.00825 0.000001000.00000 46 A30 0.04338 0.04338 0.000001000.00000 47 D1 0.16909 0.16909 0.000001000.00000 48 D2 0.16879 0.16879 0.000001000.00000 49 D3 -0.01352 -0.01352 0.000001000.00000 50 D4 -0.01382 -0.01382 0.000001000.00000 51 D5 0.05576 0.05576 0.000001000.00000 52 D6 0.16909 0.16909 0.000001000.00000 53 D7 -0.01352 -0.01352 0.000001000.00000 54 D8 0.05546 0.05546 0.000001000.00000 55 D9 0.16879 0.16879 0.000001000.00000 56 D10 -0.01382 -0.01382 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00740 -0.00740 0.000001000.00000 59 D13 -0.00455 -0.00455 0.000001000.00000 60 D14 0.00455 0.00455 0.000001000.00000 61 D15 -0.00284 -0.00284 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00740 0.00740 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00284 0.00284 0.000001000.00000 66 D20 -0.05576 -0.05576 0.000001000.00000 67 D21 -0.05546 -0.05546 0.000001000.00000 68 D22 0.01352 0.01352 0.000001000.00000 69 D23 0.01382 0.01382 0.000001000.00000 70 D24 -0.16909 -0.16909 0.000001000.00000 71 D25 -0.16879 -0.16879 0.000001000.00000 72 D26 0.01352 0.01352 0.000001000.00000 73 D27 -0.16909 -0.16909 0.000001000.00000 74 D28 0.01382 0.01382 0.000001000.00000 75 D29 -0.16879 -0.16879 0.000001000.00000 76 D30 0.05576 0.05576 0.000001000.00000 77 D31 0.05546 0.05546 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00740 -0.00740 0.000001000.00000 80 D34 -0.00455 -0.00455 0.000001000.00000 81 D35 0.00455 0.00455 0.000001000.00000 82 D36 -0.00284 -0.00284 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00740 0.00740 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00284 0.00284 0.000001000.00000 87 D41 -0.05576 -0.05576 0.000001000.00000 88 D42 -0.05546 -0.05546 0.000001000.00000 RFO step: Lambda0=5.623356545D-02 Lambda=-2.06355277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.03664924 RMS(Int)= 0.00116454 Iteration 2 RMS(Cart)= 0.00124318 RMS(Int)= 0.00049552 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00049551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64640 -0.04376 0.00000 -0.02910 -0.02832 2.61809 R2 2.03795 -0.00413 0.00000 -0.00455 -0.00455 2.03340 R3 2.03866 -0.00297 0.00000 -0.00268 -0.00268 2.03598 R4 2.64640 -0.04376 0.00000 -0.02698 -0.02832 2.61809 R5 2.02543 -0.00668 0.00000 0.00805 0.00805 2.03348 R6 4.64105 0.04364 0.00000 -0.01589 0.00256 4.64361 R7 2.03795 -0.00413 0.00000 -0.00442 -0.00455 2.03340 R8 2.03866 -0.00297 0.00000 -0.00257 -0.00268 2.03598 R9 2.64640 -0.04376 0.00000 -0.02698 -0.02832 2.61809 R10 2.03866 -0.00297 0.00000 -0.00257 -0.00268 2.03598 R11 2.03795 -0.00413 0.00000 -0.00442 -0.00455 2.03340 R12 2.64640 -0.04376 0.00000 -0.02910 -0.02832 2.61809 R13 2.02543 -0.00668 0.00000 0.00805 0.00805 2.03348 R14 2.03866 -0.00297 0.00000 -0.00268 -0.00268 2.03598 R15 2.03795 -0.00413 0.00000 -0.00455 -0.00455 2.03340 R16 4.64105 0.04364 0.00000 0.00258 0.00256 4.64361 A1 2.09854 -0.00264 0.00000 0.00374 0.00397 2.10251 A2 2.07904 -0.00300 0.00000 0.00341 0.00336 2.08240 A3 1.98900 0.00700 0.00000 0.01279 0.01173 2.00073 A4 2.19895 0.01475 0.00000 -0.02640 -0.02755 2.17140 A5 2.04171 -0.00771 0.00000 0.01205 0.01148 2.05318 A6 2.04171 -0.00771 0.00000 0.01163 0.01148 2.05318 A7 1.47191 0.02020 0.00000 0.03445 0.03211 1.50402 A8 2.09854 -0.00264 0.00000 0.00274 0.00397 2.10251 A9 2.07904 -0.00300 0.00000 0.00256 0.00336 2.08240 A10 1.81933 0.00317 0.00000 -0.03148 -0.03368 1.78565 A11 1.88044 -0.02711 0.00000 -0.03701 -0.03779 1.84265 A12 1.98900 0.00700 0.00000 0.01196 0.01173 2.00073 A13 1.47191 0.02020 0.00000 0.03445 0.03211 1.50402 A14 1.88044 -0.02711 0.00000 -0.03701 -0.03779 1.84265 A15 1.81933 0.00317 0.00000 -0.03148 -0.03368 1.78565 A16 2.07904 -0.00300 0.00000 0.00256 0.00336 2.08240 A17 2.09854 -0.00264 0.00000 0.00274 0.00397 2.10251 A18 1.98900 0.00700 0.00000 0.01196 0.01173 2.00073 A19 2.19895 0.01475 0.00000 -0.02640 -0.02755 2.17140 A20 2.04171 -0.00771 0.00000 0.01163 0.01148 2.05318 A21 2.04171 -0.00771 0.00000 0.01205 0.01148 2.05318 A22 2.07904 -0.00300 0.00000 0.00341 0.00336 2.08240 A23 2.09854 -0.00264 0.00000 0.00374 0.00397 2.10251 A24 1.98900 0.00700 0.00000 0.01279 0.01173 2.00073 A25 1.47191 0.02020 0.00000 0.03086 0.03211 1.50402 A26 1.81933 0.00317 0.00000 -0.03288 -0.03368 1.78565 A27 1.88044 -0.02711 0.00000 -0.03727 -0.03779 1.84265 A28 1.47191 0.02020 0.00000 0.03086 0.03211 1.50402 A29 1.88044 -0.02711 0.00000 -0.03727 -0.03779 1.84265 A30 1.81933 0.00317 0.00000 -0.03288 -0.03368 1.78565 D1 -2.71535 -0.02198 0.00000 -0.09353 -0.08891 -2.80426 D2 0.47140 -0.00349 0.00000 -0.01961 -0.01954 0.45186 D3 -0.10379 -0.01705 0.00000 -0.04789 -0.04351 -0.14730 D4 3.08295 0.00144 0.00000 0.02603 0.02586 3.10882 D5 -1.76672 0.03718 0.00000 0.07156 0.06871 -1.69802 D6 2.71535 0.02198 0.00000 0.08809 0.08891 2.80426 D7 0.10379 0.01705 0.00000 0.04832 0.04351 0.14730 D8 1.32971 0.01869 0.00000 -0.00235 -0.00066 1.32905 D9 -0.47140 0.00349 0.00000 0.01418 0.01954 -0.45186 D10 -3.08295 -0.00144 0.00000 -0.02558 -0.02586 -3.10882 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07340 0.00142 0.00000 0.01107 0.01033 2.08373 D13 -2.09084 -0.00213 0.00000 -0.00997 -0.00993 -2.10077 D14 2.09084 0.00213 0.00000 0.00997 0.00993 2.10077 D15 -2.11894 0.00355 0.00000 0.02104 0.02025 -2.09869 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07340 -0.00142 0.00000 -0.01107 -0.01033 -2.08373 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11894 -0.00355 0.00000 -0.02104 -0.02025 2.09869 D20 1.76672 -0.03718 0.00000 -0.07156 -0.06871 1.69802 D21 -1.32971 -0.01869 0.00000 0.00235 0.00066 -1.32905 D22 -0.10379 -0.01705 0.00000 -0.04832 -0.04351 -0.14730 D23 3.08295 0.00144 0.00000 0.02558 0.02586 3.10882 D24 -2.71535 -0.02198 0.00000 -0.08809 -0.08891 -2.80426 D25 0.47140 -0.00349 0.00000 -0.01418 -0.01954 0.45186 D26 0.10379 0.01705 0.00000 0.04789 0.04351 0.14730 D27 2.71535 0.02198 0.00000 0.09353 0.08891 2.80426 D28 -3.08295 -0.00144 0.00000 -0.02603 -0.02586 -3.10882 D29 -0.47140 0.00349 0.00000 0.01961 0.01954 -0.45186 D30 1.76672 -0.03718 0.00000 -0.07335 -0.06871 1.69802 D31 -1.32971 -0.01869 0.00000 0.00057 0.00066 -1.32905 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07340 -0.00142 0.00000 -0.01084 -0.01033 -2.08373 D34 2.09084 0.00213 0.00000 0.01012 0.00993 2.10077 D35 -2.09084 -0.00213 0.00000 -0.01012 -0.00993 -2.10077 D36 2.11894 -0.00355 0.00000 -0.02095 -0.02025 2.09869 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07340 0.00142 0.00000 0.01084 0.01033 2.08373 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11894 0.00355 0.00000 0.02095 0.02025 -2.09869 D41 -1.76672 0.03718 0.00000 0.07335 0.06871 -1.69802 D42 1.32971 0.01869 0.00000 -0.00057 -0.00066 1.32905 Item Value Threshold Converged? Maximum Force 0.043757 0.000450 NO RMS Force 0.017633 0.000300 NO Maximum Displacement 0.118759 0.001800 NO RMS Displacement 0.036516 0.001200 NO Predicted change in Energy=-2.681756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029212 -0.391959 0.069875 2 6 0 0.049479 0.122607 1.353796 3 6 0 1.234529 0.422147 2.005989 4 6 0 1.008649 -1.777287 3.078254 5 6 0 -0.159405 -1.911333 2.345379 6 6 0 -0.255091 -2.591394 1.142139 7 1 0 -0.943062 -0.316275 -0.493142 8 1 0 -0.863850 0.199632 1.917556 9 1 0 -1.024748 -1.367057 2.681345 10 1 0 0.584823 -3.170070 0.795078 11 1 0 -1.211119 -2.926396 0.779340 12 1 0 0.863889 -0.452748 -0.529667 13 1 0 1.239117 1.089493 2.850067 14 1 0 2.161965 0.383477 1.459051 15 1 0 1.882899 -2.333845 2.783795 16 1 0 0.971060 -1.520628 4.122548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385433 0.000000 3 C 2.451193 1.385433 0.000000 4 C 3.470826 2.739227 2.457292 0.000000 5 C 2.739227 2.272396 2.739227 1.385433 0.000000 6 C 2.457292 2.739227 3.470826 2.451193 1.385433 7 H 1.076029 2.142180 3.396001 4.324188 3.348959 8 H 2.111996 1.076071 2.111996 2.960014 2.266153 9 H 2.960014 2.266153 2.960014 2.111996 1.076071 10 H 2.936130 3.382379 3.846095 2.707834 2.131133 11 H 2.885067 3.348959 4.324188 3.396001 2.142180 12 H 1.077393 2.131133 2.707834 3.846095 3.382379 13 H 3.396001 2.142180 1.076029 2.885067 3.348959 14 H 2.707834 2.131133 1.077393 2.936130 3.382379 15 H 3.846095 3.382379 2.936130 1.077393 2.131133 16 H 4.324188 3.348959 2.885067 1.076029 2.142180 6 7 8 9 10 6 C 0.000000 7 H 2.885067 0.000000 8 H 2.960014 2.466556 0.000000 9 H 2.111996 3.344874 1.750364 0.000000 10 H 1.077393 3.483976 3.835819 3.065874 0.000000 11 H 1.076029 2.916126 3.344874 2.466556 1.812466 12 H 2.936130 1.812466 3.065874 3.835819 3.035896 13 H 4.324188 4.232627 2.466556 3.344874 4.774407 14 H 3.846095 3.733886 3.065874 3.835819 3.944101 15 H 2.707834 4.774407 3.835819 3.065874 2.517791 16 H 3.396001 5.139934 3.344874 2.466556 3.733886 11 12 13 14 15 11 H 0.000000 12 H 3.483976 0.000000 13 H 5.139934 3.733886 0.000000 14 H 4.774407 2.517791 1.812466 0.000000 15 H 3.733886 3.944101 3.483976 3.035896 0.000000 16 H 4.232627 4.774407 2.916126 3.483976 1.812466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.225597 1.228646 -0.198337 2 6 0 0.000000 1.136198 0.441030 3 6 0 1.225597 1.228646 -0.198337 4 6 0 1.225597 -1.228646 -0.198337 5 6 0 0.000000 -1.136198 0.441030 6 6 0 -1.225597 -1.228646 -0.198337 7 1 0 -2.116314 1.458063 0.360080 8 1 0 0.000000 0.875182 1.484964 9 1 0 0.000000 -0.875182 1.484964 10 1 0 -1.258895 -1.517948 -1.235627 11 1 0 -2.116314 -1.458063 0.360080 12 1 0 -1.258895 1.517948 -1.235627 13 1 0 2.116314 1.458063 0.360080 14 1 0 1.258895 1.517948 -1.235627 15 1 0 1.258895 -1.517948 -1.235627 16 1 0 2.116314 -1.458063 0.360080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4246231 3.5964816 2.3035701 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 226.3378016420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B2) (A2) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.532419237 A.U. after 12 cycles Convg = 0.2480D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002781753 0.006302313 0.018168384 2 6 0.020375683 0.061676945 -0.039233818 3 6 -0.015652575 -0.005573151 -0.010073944 4 6 -0.015279137 -0.001936901 -0.011846682 5 6 0.006734834 -0.071146812 0.025520179 6 6 0.003155191 0.009938563 0.016395646 7 1 -0.001698937 -0.010254263 0.006049317 8 1 0.003792463 0.016356181 -0.009352938 9 1 0.000286611 -0.017781026 0.007289571 10 1 0.000230530 0.005005073 -0.001108813 11 1 0.000502427 0.011180873 -0.004400702 12 1 -0.000685914 -0.003918531 0.003241606 13 1 -0.002210922 -0.010584085 0.005264930 14 1 -0.001619447 -0.004519916 0.001811386 15 1 -0.000703003 0.004403688 -0.002539033 16 1 -0.000009558 0.010851050 -0.005185088 ------------------------------------------------------------------- Cartesian Forces: Max 0.071146812 RMS 0.017350449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028995422 RMS 0.012428784 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 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05582 0.01500 0.01843 0.01948 0.02481 Eigenvalues --- 0.03378 0.04288 0.05245 0.00675 0.05582 Eigenvalues --- 0.05663 0.05720 0.06202 0.07387 0.07606 Eigenvalues --- 0.07845 0.07874 0.07999 0.08238 0.08312 Eigenvalues --- 0.08369 0.10179 0.12318 0.15889 0.15890 Eigenvalues --- 0.16306 0.17545 0.33704 0.36024 0.36028 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36057 Eigenvalues --- 0.36060 0.36367 0.39229 0.39911 0.41424 Eigenvalues --- 0.42874 0.540341000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.06600 0.00418 0.00345 -0.06600 0.00000 R6 R7 R8 R9 R10 1 0.57311 -0.00418 -0.00345 -0.06600 -0.00345 R11 R12 R13 R14 R15 1 -0.00418 0.06600 0.00000 0.00345 0.00418 R16 A1 A2 A3 A4 1 -0.57311 -0.02935 -0.02396 -0.02304 0.00000 A5 A6 A7 A8 A9 1 -0.01295 0.01295 -0.11138 0.02935 0.02396 A10 A11 A12 A13 A14 1 -0.04177 -0.00938 0.02304 -0.11138 -0.00938 A15 A16 A17 A18 A19 1 -0.04177 0.02396 0.02935 0.02304 0.00000 A20 A21 A22 A23 A24 1 0.01295 -0.01295 -0.02396 -0.02935 -0.02304 A25 A26 A27 A28 A29 1 0.11138 0.04177 0.00938 0.11138 0.00938 A30 D1 D2 D3 D4 1 0.04177 0.17049 0.16971 -0.01330 -0.01408 D5 D6 D7 D8 D9 1 0.05824 0.17049 -0.01330 0.05746 0.16971 D10 D11 D12 D13 D14 1 -0.01408 0.00000 -0.00724 -0.00417 0.00417 D15 D16 D17 D18 D19 1 -0.00307 0.00000 0.00724 0.00000 0.00307 D20 D21 D22 D23 D24 1 -0.05824 -0.05746 0.01330 0.01408 -0.17049 D25 D26 D27 D28 D29 1 -0.16971 0.01330 -0.17049 0.01408 -0.16971 D30 D31 D32 D33 D34 1 0.05824 0.05746 0.00000 -0.00724 -0.00417 D35 D36 D37 D38 D39 1 0.00417 -0.00307 0.00000 0.00724 0.00000 D40 D41 D42 1 0.00307 -0.05824 -0.05746 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06600 0.06600 0.00000 0.05582 2 R2 0.00418 0.00418 -0.01855 0.01500 3 R3 0.00345 0.00345 0.00000 0.01843 4 R4 -0.06600 -0.06600 0.00000 0.01948 5 R5 0.00000 0.00000 0.01175 0.02481 6 R6 0.57311 0.57311 0.00000 0.03378 7 R7 -0.00418 -0.00418 0.00000 0.04288 8 R8 -0.00345 -0.00345 0.00997 0.05245 9 R9 -0.06600 -0.06600 0.00000 0.00675 10 R10 -0.00345 -0.00345 0.00000 0.05582 11 R11 -0.00418 -0.00418 0.00000 0.05663 12 R12 0.06600 0.06600 0.00000 0.05720 13 R13 0.00000 0.00000 0.00000 0.06202 14 R14 0.00345 0.00345 0.00000 0.07387 15 R15 0.00418 0.00418 0.00096 0.07606 16 R16 -0.57311 -0.57311 0.00000 0.07845 17 A1 -0.02935 -0.02935 0.00710 0.07874 18 A2 -0.02396 -0.02396 0.00000 0.07999 19 A3 -0.02304 -0.02304 0.00000 0.08238 20 A4 0.00000 0.00000 -0.00132 0.08312 21 A5 -0.01295 -0.01295 0.00000 0.08369 22 A6 0.01295 0.01295 0.00000 0.10179 23 A7 -0.11138 -0.11138 0.00000 0.12318 24 A8 0.02935 0.02935 0.00000 0.15889 25 A9 0.02396 0.02396 0.00000 0.15890 26 A10 -0.04177 -0.04177 -0.01840 0.16306 27 A11 -0.00938 -0.00938 0.00000 0.17545 28 A12 0.02304 0.02304 0.01159 0.33704 29 A13 -0.11138 -0.11138 -0.00197 0.36024 30 A14 -0.00938 -0.00938 0.00000 0.36028 31 A15 -0.04177 -0.04177 0.00000 0.36030 32 A16 0.02396 0.02396 0.00000 0.36030 33 A17 0.02935 0.02935 0.00000 0.36054 34 A18 0.02304 0.02304 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01295 0.01295 -0.00230 0.36060 37 A21 -0.01295 -0.01295 0.00000 0.36367 38 A22 -0.02396 -0.02396 0.00000 0.39229 39 A23 -0.02935 -0.02935 -0.00230 0.39911 40 A24 -0.02304 -0.02304 0.00000 0.41424 41 A25 0.11138 0.11138 0.00000 0.42874 42 A26 0.04177 0.04177 -0.04771 0.54034 43 A27 0.00938 0.00938 0.000001000.00000 44 A28 0.11138 0.11138 0.000001000.00000 45 A29 0.00938 0.00938 0.000001000.00000 46 A30 0.04177 0.04177 0.000001000.00000 47 D1 0.17049 0.17049 0.000001000.00000 48 D2 0.16971 0.16971 0.000001000.00000 49 D3 -0.01330 -0.01330 0.000001000.00000 50 D4 -0.01408 -0.01408 0.000001000.00000 51 D5 0.05824 0.05824 0.000001000.00000 52 D6 0.17049 0.17049 0.000001000.00000 53 D7 -0.01330 -0.01330 0.000001000.00000 54 D8 0.05746 0.05746 0.000001000.00000 55 D9 0.16971 0.16971 0.000001000.00000 56 D10 -0.01408 -0.01408 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00724 -0.00724 0.000001000.00000 59 D13 -0.00417 -0.00417 0.000001000.00000 60 D14 0.00417 0.00417 0.000001000.00000 61 D15 -0.00307 -0.00307 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00724 0.00724 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00307 0.00307 0.000001000.00000 66 D20 -0.05824 -0.05824 0.000001000.00000 67 D21 -0.05746 -0.05746 0.000001000.00000 68 D22 0.01330 0.01330 0.000001000.00000 69 D23 0.01408 0.01408 0.000001000.00000 70 D24 -0.17049 -0.17049 0.000001000.00000 71 D25 -0.16971 -0.16971 0.000001000.00000 72 D26 0.01330 0.01330 0.000001000.00000 73 D27 -0.17049 -0.17049 0.000001000.00000 74 D28 0.01408 0.01408 0.000001000.00000 75 D29 -0.16971 -0.16971 0.000001000.00000 76 D30 0.05824 0.05824 0.000001000.00000 77 D31 0.05746 0.05746 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00724 -0.00724 0.000001000.00000 80 D34 -0.00417 -0.00417 0.000001000.00000 81 D35 0.00417 0.00417 0.000001000.00000 82 D36 -0.00307 -0.00307 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00724 0.00724 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00307 0.00307 0.000001000.00000 87 D41 -0.05824 -0.05824 0.000001000.00000 88 D42 -0.05746 -0.05746 0.000001000.00000 RFO step: Lambda0=5.582049103D-02 Lambda=-2.08258645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04159863 RMS(Int)= 0.00123600 Iteration 2 RMS(Cart)= 0.00144432 RMS(Int)= 0.00043402 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00043402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61809 -0.02439 0.00000 -0.00145 -0.00115 2.61694 R2 2.03340 -0.00244 0.00000 -0.00153 -0.00153 2.03187 R3 2.03598 -0.00215 0.00000 -0.00196 -0.00196 2.03402 R4 2.61809 -0.02439 0.00000 -0.00052 -0.00115 2.61694 R5 2.03348 -0.00695 0.00000 -0.00106 -0.00106 2.03242 R6 4.64361 0.02764 0.00000 -0.06843 -0.06034 4.58327 R7 2.03340 -0.00244 0.00000 -0.00147 -0.00153 2.03187 R8 2.03598 -0.00215 0.00000 -0.00191 -0.00196 2.03402 R9 2.61809 -0.02439 0.00000 -0.00052 -0.00115 2.61694 R10 2.03598 -0.00215 0.00000 -0.00191 -0.00196 2.03402 R11 2.03340 -0.00244 0.00000 -0.00147 -0.00153 2.03187 R12 2.61809 -0.02439 0.00000 -0.00145 -0.00115 2.61694 R13 2.03348 -0.00695 0.00000 -0.00106 -0.00106 2.03242 R14 2.03598 -0.00215 0.00000 -0.00196 -0.00196 2.03402 R15 2.03340 -0.00244 0.00000 -0.00153 -0.00153 2.03187 R16 4.64361 0.02764 0.00000 -0.06033 -0.06034 4.58327 A1 2.10251 -0.00149 0.00000 0.00706 0.00723 2.10974 A2 2.08240 -0.00197 0.00000 0.00049 0.00068 2.08307 A3 2.00073 0.00477 0.00000 0.00708 0.00612 2.00685 A4 2.17140 0.01026 0.00000 -0.02159 -0.02204 2.14937 A5 2.05318 -0.00579 0.00000 0.00839 0.00807 2.06125 A6 2.05318 -0.00579 0.00000 0.00821 0.00807 2.06125 A7 1.50402 0.01592 0.00000 0.03720 0.03668 1.54070 A8 2.10251 -0.00149 0.00000 0.00665 0.00723 2.10974 A9 2.08240 -0.00197 0.00000 0.00015 0.00068 2.08307 A10 1.78565 0.00190 0.00000 -0.02581 -0.02720 1.75845 A11 1.84265 -0.02139 0.00000 -0.04049 -0.04104 1.80161 A12 2.00073 0.00477 0.00000 0.00675 0.00612 2.00685 A13 1.50402 0.01592 0.00000 0.03720 0.03668 1.54070 A14 1.84265 -0.02139 0.00000 -0.04049 -0.04104 1.80161 A15 1.78565 0.00190 0.00000 -0.02581 -0.02720 1.75845 A16 2.08240 -0.00197 0.00000 0.00015 0.00068 2.08307 A17 2.10251 -0.00149 0.00000 0.00665 0.00723 2.10974 A18 2.00073 0.00477 0.00000 0.00675 0.00612 2.00685 A19 2.17140 0.01026 0.00000 -0.02159 -0.02204 2.14937 A20 2.05318 -0.00579 0.00000 0.00821 0.00807 2.06125 A21 2.05318 -0.00579 0.00000 0.00839 0.00807 2.06125 A22 2.08240 -0.00197 0.00000 0.00049 0.00068 2.08307 A23 2.10251 -0.00149 0.00000 0.00706 0.00723 2.10974 A24 2.00073 0.00477 0.00000 0.00708 0.00612 2.00685 A25 1.50402 0.01592 0.00000 0.03563 0.03668 1.54070 A26 1.78565 0.00190 0.00000 -0.02640 -0.02720 1.75845 A27 1.84265 -0.02139 0.00000 -0.04062 -0.04104 1.80161 A28 1.50402 0.01592 0.00000 0.03563 0.03668 1.54070 A29 1.84265 -0.02139 0.00000 -0.04062 -0.04104 1.80161 A30 1.78565 0.00190 0.00000 -0.02640 -0.02720 1.75845 D1 -2.80426 -0.01752 0.00000 -0.08306 -0.08087 -2.88513 D2 0.45186 -0.00310 0.00000 -0.03119 -0.03109 0.42077 D3 -0.14730 -0.01320 0.00000 -0.04715 -0.04523 -0.19253 D4 3.10882 0.00123 0.00000 0.00472 0.00455 3.11337 D5 -1.69802 0.02900 0.00000 0.07290 0.07157 -1.62645 D6 2.80426 0.01752 0.00000 0.08065 0.08087 2.88513 D7 0.14730 0.01320 0.00000 0.04734 0.04523 0.19253 D8 1.32905 0.01457 0.00000 0.02104 0.02179 1.35083 D9 -0.45186 0.00310 0.00000 0.02879 0.03109 -0.42077 D10 -3.10882 -0.00123 0.00000 -0.00452 -0.00455 -3.11337 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08373 0.00072 0.00000 0.00741 0.00683 2.09055 D13 -2.10077 -0.00197 0.00000 -0.01346 -0.01328 -2.11405 D14 2.10077 0.00197 0.00000 0.01346 0.01328 2.11405 D15 -2.09869 0.00269 0.00000 0.02087 0.02011 -2.07859 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08373 -0.00072 0.00000 -0.00741 -0.00683 -2.09055 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09869 -0.00269 0.00000 -0.02087 -0.02011 2.07859 D20 1.69802 -0.02900 0.00000 -0.07290 -0.07157 1.62645 D21 -1.32905 -0.01457 0.00000 -0.02104 -0.02179 -1.35083 D22 -0.14730 -0.01320 0.00000 -0.04734 -0.04523 -0.19253 D23 3.10882 0.00123 0.00000 0.00452 0.00455 3.11337 D24 -2.80426 -0.01752 0.00000 -0.08065 -0.08087 -2.88513 D25 0.45186 -0.00310 0.00000 -0.02879 -0.03109 0.42077 D26 0.14730 0.01320 0.00000 0.04715 0.04523 0.19253 D27 2.80426 0.01752 0.00000 0.08306 0.08087 2.88513 D28 -3.10882 -0.00123 0.00000 -0.00472 -0.00455 -3.11337 D29 -0.45186 0.00310 0.00000 0.03119 0.03109 -0.42077 D30 1.69802 -0.02900 0.00000 -0.07372 -0.07157 1.62645 D31 -1.32905 -0.01457 0.00000 -0.02185 -0.02179 -1.35083 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08373 -0.00072 0.00000 -0.00731 -0.00683 -2.09055 D34 2.10077 0.00197 0.00000 0.01352 0.01328 2.11405 D35 -2.10077 -0.00197 0.00000 -0.01352 -0.01328 -2.11405 D36 2.09869 -0.00269 0.00000 -0.02083 -0.02011 2.07859 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08373 0.00072 0.00000 0.00731 0.00683 2.09055 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09869 0.00269 0.00000 0.02083 0.02011 -2.07859 D41 -1.69802 0.02900 0.00000 0.07372 0.07157 -1.62645 D42 1.32905 0.01457 0.00000 0.02185 0.02179 1.35083 Item Value Threshold Converged? Maximum Force 0.028995 0.000450 NO RMS Force 0.012429 0.000300 NO Maximum Displacement 0.141148 0.001800 NO RMS Displacement 0.041501 0.001200 NO Predicted change in Energy=-1.870765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028855 -0.402928 0.084036 2 6 0 0.034754 0.160024 1.347674 3 6 0 1.226919 0.406047 2.007945 4 6 0 1.003974 -1.764810 3.066278 5 6 0 -0.180529 -1.936227 2.369635 6 6 0 -0.251800 -2.573785 1.142368 7 1 0 -0.936378 -0.366163 -0.491421 8 1 0 -0.882146 0.274324 1.898091 9 1 0 -1.056586 -1.424237 2.726170 10 1 0 0.604714 -3.114412 0.778157 11 1 0 -1.196200 -2.896104 0.741972 12 1 0 0.872928 -0.502760 -0.495071 13 1 0 1.257930 1.047419 2.870372 14 1 0 2.155149 0.323252 1.469358 15 1 0 1.886935 -2.288400 2.742585 16 1 0 0.998108 -1.482522 4.103764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384826 0.000000 3 C 2.435742 1.384826 0.000000 4 C 3.437329 2.756442 2.425364 0.000000 5 C 2.756442 2.342012 2.756442 1.384826 0.000000 6 C 2.425364 2.756442 3.437329 2.435742 1.384826 7 H 1.075221 2.145283 3.394554 4.287003 3.349932 8 H 2.116027 1.075513 2.116027 3.013333 2.366676 9 H 3.013333 2.366676 3.013333 2.116027 1.075513 10 H 2.869732 3.372111 3.780628 2.686323 2.130147 11 H 2.830460 3.349932 4.287003 3.394554 2.145283 12 H 1.076356 2.130147 2.686323 3.780628 3.372111 13 H 3.394554 2.145283 1.075221 2.830460 3.349932 14 H 2.686323 2.130147 1.076356 2.869732 3.372111 15 H 3.780628 3.372111 2.869732 1.076356 2.130147 16 H 4.287003 3.349932 2.830460 1.075221 2.145283 6 7 8 9 10 6 C 0.000000 7 H 2.830460 0.000000 8 H 3.013333 2.474456 0.000000 9 H 2.116027 3.389227 1.897697 0.000000 10 H 1.076356 3.397008 3.866334 3.067795 0.000000 11 H 1.075221 2.826547 3.389227 2.474456 1.814459 12 H 2.869732 1.814459 3.067795 3.866334 2.917837 13 H 4.287003 4.256155 2.474456 3.389227 4.703710 14 H 3.780628 3.725250 3.067795 3.866334 3.833946 15 H 2.686323 4.703710 3.866334 3.067795 2.487040 16 H 3.394554 5.109229 3.389227 2.474456 3.725250 11 12 13 14 15 11 H 0.000000 12 H 3.397008 0.000000 13 H 5.109229 3.725250 0.000000 14 H 4.703710 2.487040 1.814459 0.000000 15 H 3.725250 3.833946 3.397008 2.917837 0.000000 16 H 4.256155 4.703710 2.826547 3.397008 1.814459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.217871 1.212682 -0.201504 2 6 0 0.000000 1.171006 0.456369 3 6 0 1.217871 1.212682 -0.201504 4 6 0 1.217871 -1.212682 -0.201504 5 6 0 0.000000 -1.171006 0.456369 6 6 0 -1.217871 -1.212682 -0.201504 7 1 0 -2.128077 1.413273 0.334580 8 1 0 0.000000 0.948849 1.508687 9 1 0 0.000000 -0.948849 1.508687 10 1 0 -1.243520 -1.458918 -1.249003 11 1 0 -2.128077 -1.413273 0.334580 12 1 0 -1.243520 1.458918 -1.249003 13 1 0 2.128077 1.413273 0.334580 14 1 0 1.243520 1.458918 -1.249003 15 1 0 1.243520 -1.458918 -1.249003 16 1 0 2.128077 -1.413273 0.334580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4348970 3.6042781 2.3221914 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 226.4982105186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.550965996 A.U. after 10 cycles Convg = 0.7401D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676535 0.002961400 0.017507328 2 6 0.022683007 0.047474499 -0.034767944 3 6 -0.015589877 -0.006645832 -0.005340671 4 6 -0.014661272 0.002396189 -0.009748820 5 6 0.011698474 -0.059484158 0.017376347 6 6 0.000252070 0.012003421 0.013099178 7 1 -0.001320066 -0.007514484 0.005322421 8 1 0.002633566 0.011804269 -0.006682494 9 1 0.000110555 -0.012762807 0.005294403 10 1 0.000130216 0.003876910 -0.000770365 11 1 0.000365745 0.008900606 -0.002680234 12 1 -0.000571740 -0.002958177 0.002561864 13 1 -0.002379715 -0.008197114 0.003698984 14 1 -0.001341240 -0.003453892 0.001382952 15 1 -0.000639284 0.003381195 -0.001949277 16 1 -0.000693904 0.008217976 -0.004303670 ------------------------------------------------------------------- Cartesian Forces: Max 0.059484158 RMS 0.014439407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023639441 RMS 0.009932422 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 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05538 0.01775 0.01829 0.01971 0.02261 Eigenvalues --- 0.03485 0.04406 0.00661 0.05700 0.05741 Eigenvalues --- 0.05764 0.05861 0.06374 0.07459 0.07605 Eigenvalues --- 0.07768 0.07833 0.08052 0.08080 0.08248 Eigenvalues --- 0.08659 0.09983 0.12585 0.15764 0.15775 Eigenvalues --- 0.16276 0.17575 0.33710 0.36026 0.36028 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36057 Eigenvalues --- 0.36059 0.36367 0.39245 0.39975 0.41353 Eigenvalues --- 0.42915 0.537731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.06595 0.00418 0.00346 -0.06595 0.00000 R6 R7 R8 R9 R10 1 0.57284 -0.00418 -0.00346 -0.06595 -0.00346 R11 R12 R13 R14 R15 1 -0.00418 0.06595 0.00000 0.00346 0.00418 R16 A1 A2 A3 A4 1 -0.57284 -0.02840 -0.02154 -0.02063 0.00000 A5 A6 A7 A8 A9 1 -0.01298 0.01298 -0.11026 0.02840 0.02154 A10 A11 A12 A13 A14 1 -0.04086 -0.01036 0.02063 -0.11026 -0.01036 A15 A16 A17 A18 A19 1 -0.04086 0.02154 0.02840 0.02063 0.00000 A20 A21 A22 A23 A24 1 0.01298 -0.01298 -0.02154 -0.02840 -0.02063 A25 A26 A27 A28 A29 1 0.11026 0.04086 0.01036 0.11026 0.01036 A30 D1 D2 D3 D4 1 0.04086 0.17137 0.17022 -0.01308 -0.01422 D5 D6 D7 D8 D9 1 0.05959 0.17137 -0.01308 0.05844 0.17022 D10 D11 D12 D13 D14 1 -0.01422 0.00000 -0.00675 -0.00329 0.00329 D15 D16 D17 D18 D19 1 -0.00346 0.00000 0.00675 0.00000 0.00346 D20 D21 D22 D23 D24 1 -0.05959 -0.05844 0.01308 0.01422 -0.17137 D25 D26 D27 D28 D29 1 -0.17022 0.01308 -0.17137 0.01422 -0.17022 D30 D31 D32 D33 D34 1 0.05959 0.05844 0.00000 -0.00675 -0.00329 D35 D36 D37 D38 D39 1 0.00329 -0.00346 0.00000 0.00675 0.00000 D40 D41 D42 1 0.00346 -0.05959 -0.05844 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06595 0.06595 0.00000 0.05538 2 R2 0.00418 0.00418 -0.01843 0.01775 3 R3 0.00346 0.00346 0.00000 0.01829 4 R4 -0.06595 -0.06595 0.00000 0.01971 5 R5 0.00000 0.00000 0.00252 0.02261 6 R6 0.57284 0.57284 0.00000 0.03485 7 R7 -0.00418 -0.00418 0.00000 0.04406 8 R8 -0.00346 -0.00346 0.00000 0.00661 9 R9 -0.06595 -0.06595 0.00000 0.05700 10 R10 -0.00346 -0.00346 0.00990 0.05741 11 R11 -0.00418 -0.00418 0.00000 0.05764 12 R12 0.06595 0.06595 0.00000 0.05861 13 R13 0.00000 0.00000 0.00000 0.06374 14 R14 0.00346 0.00346 0.00000 0.07459 15 R15 0.00418 0.00418 0.00241 0.07605 16 R16 -0.57284 -0.57284 0.00000 0.07768 17 A1 -0.02840 -0.02840 0.00470 0.07833 18 A2 -0.02154 -0.02154 0.00000 0.08052 19 A3 -0.02063 -0.02063 0.00000 0.08080 20 A4 0.00000 0.00000 0.00000 0.08248 21 A5 -0.01298 -0.01298 0.00253 0.08659 22 A6 0.01298 0.01298 0.00000 0.09983 23 A7 -0.11026 -0.11026 0.00000 0.12585 24 A8 0.02840 0.02840 0.00000 0.15764 25 A9 0.02154 0.02154 0.00000 0.15775 26 A10 -0.04086 -0.04086 -0.01479 0.16276 27 A11 -0.01036 -0.01036 0.00000 0.17575 28 A12 0.02063 0.02063 0.00890 0.33710 29 A13 -0.11026 -0.11026 -0.00150 0.36026 30 A14 -0.01036 -0.01036 0.00000 0.36028 31 A15 -0.04086 -0.04086 0.00000 0.36030 32 A16 0.02154 0.02154 0.00000 0.36030 33 A17 0.02840 0.02840 0.00000 0.36054 34 A18 0.02063 0.02063 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01298 0.01298 -0.00182 0.36059 37 A21 -0.01298 -0.01298 0.00000 0.36367 38 A22 -0.02154 -0.02154 0.00000 0.39245 39 A23 -0.02840 -0.02840 -0.00046 0.39975 40 A24 -0.02063 -0.02063 0.00000 0.41353 41 A25 0.11026 0.11026 0.00000 0.42915 42 A26 0.04086 0.04086 -0.03726 0.53773 43 A27 0.01036 0.01036 0.000001000.00000 44 A28 0.11026 0.11026 0.000001000.00000 45 A29 0.01036 0.01036 0.000001000.00000 46 A30 0.04086 0.04086 0.000001000.00000 47 D1 0.17137 0.17137 0.000001000.00000 48 D2 0.17022 0.17022 0.000001000.00000 49 D3 -0.01308 -0.01308 0.000001000.00000 50 D4 -0.01422 -0.01422 0.000001000.00000 51 D5 0.05959 0.05959 0.000001000.00000 52 D6 0.17137 0.17137 0.000001000.00000 53 D7 -0.01308 -0.01308 0.000001000.00000 54 D8 0.05844 0.05844 0.000001000.00000 55 D9 0.17022 0.17022 0.000001000.00000 56 D10 -0.01422 -0.01422 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00675 -0.00675 0.000001000.00000 59 D13 -0.00329 -0.00329 0.000001000.00000 60 D14 0.00329 0.00329 0.000001000.00000 61 D15 -0.00346 -0.00346 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00675 0.00675 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00346 0.00346 0.000001000.00000 66 D20 -0.05959 -0.05959 0.000001000.00000 67 D21 -0.05844 -0.05844 0.000001000.00000 68 D22 0.01308 0.01308 0.000001000.00000 69 D23 0.01422 0.01422 0.000001000.00000 70 D24 -0.17137 -0.17137 0.000001000.00000 71 D25 -0.17022 -0.17022 0.000001000.00000 72 D26 0.01308 0.01308 0.000001000.00000 73 D27 -0.17137 -0.17137 0.000001000.00000 74 D28 0.01422 0.01422 0.000001000.00000 75 D29 -0.17022 -0.17022 0.000001000.00000 76 D30 0.05959 0.05959 0.000001000.00000 77 D31 0.05844 0.05844 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00675 -0.00675 0.000001000.00000 80 D34 -0.00329 -0.00329 0.000001000.00000 81 D35 0.00329 0.00329 0.000001000.00000 82 D36 -0.00346 -0.00346 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00675 0.00675 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00346 0.00346 0.000001000.00000 87 D41 -0.05959 -0.05959 0.000001000.00000 88 D42 -0.05844 -0.05844 0.000001000.00000 RFO step: Lambda0=5.538261265D-02 Lambda=-1.59185857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04131509 RMS(Int)= 0.00116083 Iteration 2 RMS(Cart)= 0.00143864 RMS(Int)= 0.00037503 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00037502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61694 -0.02056 0.00000 -0.00589 -0.00569 2.61126 R2 2.03187 -0.00199 0.00000 -0.00165 -0.00165 2.03022 R3 2.03402 -0.00158 0.00000 -0.00150 -0.00150 2.03252 R4 2.61694 -0.02056 0.00000 -0.00514 -0.00569 2.61126 R5 2.03242 -0.00441 0.00000 0.00140 0.00140 2.03382 R6 4.58327 0.01870 0.00000 -0.08981 -0.08327 4.50000 R7 2.03187 -0.00199 0.00000 -0.00160 -0.00165 2.03022 R8 2.03402 -0.00158 0.00000 -0.00146 -0.00150 2.03252 R9 2.61694 -0.02056 0.00000 -0.00514 -0.00569 2.61126 R10 2.03402 -0.00158 0.00000 -0.00146 -0.00150 2.03252 R11 2.03187 -0.00199 0.00000 -0.00160 -0.00165 2.03022 R12 2.61694 -0.02056 0.00000 -0.00589 -0.00569 2.61126 R13 2.03242 -0.00441 0.00000 0.00140 0.00140 2.03382 R14 2.03402 -0.00158 0.00000 -0.00150 -0.00150 2.03252 R15 2.03187 -0.00199 0.00000 -0.00165 -0.00165 2.03022 R16 4.58327 0.01870 0.00000 -0.08327 -0.08327 4.50000 A1 2.10974 -0.00141 0.00000 0.00157 0.00165 2.11140 A2 2.08307 -0.00123 0.00000 -0.00103 -0.00069 2.08238 A3 2.00685 0.00352 0.00000 0.00690 0.00627 2.01312 A4 2.14937 0.00751 0.00000 -0.01969 -0.02017 2.12920 A5 2.06125 -0.00457 0.00000 0.00552 0.00495 2.06620 A6 2.06125 -0.00457 0.00000 0.00537 0.00495 2.06620 A7 1.54070 0.01303 0.00000 0.04149 0.04113 1.58182 A8 2.10974 -0.00141 0.00000 0.00125 0.00165 2.11140 A9 2.08307 -0.00123 0.00000 -0.00127 -0.00069 2.08238 A10 1.75845 0.00152 0.00000 -0.01767 -0.01877 1.73968 A11 1.80161 -0.01734 0.00000 -0.04049 -0.04092 1.76069 A12 2.00685 0.00352 0.00000 0.00666 0.00627 2.01312 A13 1.54070 0.01303 0.00000 0.04149 0.04113 1.58182 A14 1.80161 -0.01734 0.00000 -0.04049 -0.04092 1.76069 A15 1.75845 0.00152 0.00000 -0.01767 -0.01877 1.73968 A16 2.08307 -0.00123 0.00000 -0.00127 -0.00069 2.08238 A17 2.10974 -0.00141 0.00000 0.00125 0.00165 2.11140 A18 2.00685 0.00352 0.00000 0.00666 0.00627 2.01312 A19 2.14937 0.00751 0.00000 -0.01969 -0.02017 2.12920 A20 2.06125 -0.00457 0.00000 0.00537 0.00495 2.06620 A21 2.06125 -0.00457 0.00000 0.00552 0.00495 2.06620 A22 2.08307 -0.00123 0.00000 -0.00103 -0.00069 2.08238 A23 2.10974 -0.00141 0.00000 0.00157 0.00165 2.11140 A24 2.00685 0.00352 0.00000 0.00690 0.00627 2.01312 A25 1.54070 0.01303 0.00000 0.04023 0.04113 1.58182 A26 1.75845 0.00152 0.00000 -0.01814 -0.01877 1.73968 A27 1.80161 -0.01734 0.00000 -0.04060 -0.04092 1.76069 A28 1.54070 0.01303 0.00000 0.04023 0.04113 1.58182 A29 1.80161 -0.01734 0.00000 -0.04060 -0.04092 1.76069 A30 1.75845 0.00152 0.00000 -0.01814 -0.01877 1.73968 D1 -2.88513 -0.01412 0.00000 -0.07407 -0.07228 -2.95740 D2 0.42077 -0.00190 0.00000 -0.01126 -0.01117 0.40960 D3 -0.19253 -0.01098 0.00000 -0.05344 -0.05192 -0.24445 D4 3.11337 0.00124 0.00000 0.00938 0.00919 3.12255 D5 -1.62645 0.02364 0.00000 0.07665 0.07555 -1.55090 D6 2.88513 0.01412 0.00000 0.07212 0.07228 2.95740 D7 0.19253 0.01098 0.00000 0.05359 0.05192 0.24445 D8 1.35083 0.01142 0.00000 0.01384 0.01444 1.36528 D9 -0.42077 0.00190 0.00000 0.00931 0.01117 -0.40960 D10 -3.11337 -0.00124 0.00000 -0.00921 -0.00919 -3.12255 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09055 0.00030 0.00000 0.00516 0.00462 2.09517 D13 -2.11405 -0.00134 0.00000 -0.00832 -0.00828 -2.12233 D14 2.11405 0.00134 0.00000 0.00832 0.00828 2.12233 D15 -2.07859 0.00164 0.00000 0.01349 0.01289 -2.06569 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09055 -0.00030 0.00000 -0.00516 -0.00462 -2.09517 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07859 -0.00164 0.00000 -0.01349 -0.01289 2.06569 D20 1.62645 -0.02364 0.00000 -0.07665 -0.07555 1.55090 D21 -1.35083 -0.01142 0.00000 -0.01384 -0.01444 -1.36528 D22 -0.19253 -0.01098 0.00000 -0.05359 -0.05192 -0.24445 D23 3.11337 0.00124 0.00000 0.00921 0.00919 3.12255 D24 -2.88513 -0.01412 0.00000 -0.07212 -0.07228 -2.95740 D25 0.42077 -0.00190 0.00000 -0.00931 -0.01117 0.40960 D26 0.19253 0.01098 0.00000 0.05344 0.05192 0.24445 D27 2.88513 0.01412 0.00000 0.07407 0.07228 2.95740 D28 -3.11337 -0.00124 0.00000 -0.00938 -0.00919 -3.12255 D29 -0.42077 0.00190 0.00000 0.01126 0.01117 -0.40960 D30 1.62645 -0.02364 0.00000 -0.07733 -0.07555 1.55090 D31 -1.35083 -0.01142 0.00000 -0.01451 -0.01444 -1.36528 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09055 -0.00030 0.00000 -0.00509 -0.00462 -2.09517 D34 2.11405 0.00134 0.00000 0.00836 0.00828 2.12233 D35 -2.11405 -0.00134 0.00000 -0.00836 -0.00828 -2.12233 D36 2.07859 -0.00164 0.00000 -0.01345 -0.01289 2.06569 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09055 0.00030 0.00000 0.00509 0.00462 2.09517 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07859 0.00164 0.00000 0.01345 0.01289 -2.06569 D41 -1.62645 0.02364 0.00000 0.07733 0.07555 -1.55090 D42 1.35083 0.01142 0.00000 0.01451 0.01444 1.36528 Item Value Threshold Converged? Maximum Force 0.023639 0.000450 NO RMS Force 0.009932 0.000300 NO Maximum Displacement 0.129690 0.001800 NO RMS Displacement 0.041178 0.001200 NO Predicted change in Energy=-1.494661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028031 -0.418860 0.102022 2 6 0 0.025828 0.195481 1.338591 3 6 0 1.218112 0.383910 2.011176 4 6 0 0.999218 -1.747505 3.050280 5 6 0 -0.195867 -1.963209 2.390992 6 6 0 -0.246925 -2.550275 1.141126 7 1 0 -0.930058 -0.408941 -0.481477 8 1 0 -0.894249 0.342953 1.877134 9 1 0 -1.081459 -1.479949 2.765832 10 1 0 0.624113 -3.052661 0.759377 11 1 0 -1.182150 -2.863613 0.715220 12 1 0 0.880331 -0.557813 -0.456907 13 1 0 1.267442 1.006697 2.885205 14 1 0 2.146388 0.257786 1.482756 15 1 0 1.890170 -2.237063 2.699040 16 1 0 1.015350 -1.447975 4.081902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381817 0.000000 3 C 2.417060 1.381817 0.000000 4 C 3.393046 2.766327 2.381298 0.000000 5 C 2.766327 2.411771 2.766327 1.381817 0.000000 6 C 2.381298 2.766327 3.393046 2.417060 1.381817 7 H 1.074348 2.142823 3.384755 4.241128 3.347516 8 H 2.117006 1.076252 2.117006 3.054751 2.463771 9 H 3.054751 2.463771 3.054751 2.117006 1.076252 10 H 2.791831 3.353187 3.705382 2.663151 2.126368 11 H 2.772151 3.347516 4.241128 3.384755 2.142823 12 H 1.075561 2.126368 2.663151 3.705382 3.353187 13 H 3.384755 2.142823 1.074348 2.772151 3.347516 14 H 2.663151 2.126368 1.075561 2.791831 3.353187 15 H 3.705382 3.353187 2.791831 1.075561 2.126368 16 H 4.241128 3.347516 2.772151 1.074348 2.142823 6 7 8 9 10 6 C 0.000000 7 H 2.772151 0.000000 8 H 3.054751 2.475817 0.000000 9 H 2.117006 3.422718 2.036616 0.000000 10 H 1.075561 3.308236 3.883942 3.067289 0.000000 11 H 1.074348 2.742454 3.422718 2.475817 1.816666 12 H 2.791831 1.816666 3.067289 3.883942 2.787340 13 H 4.241128 4.262345 2.475817 3.422718 4.627246 14 H 3.705382 3.710425 3.067289 3.883942 3.714789 15 H 2.663151 4.627246 3.883942 3.067289 2.455686 16 H 3.384755 5.068396 3.422718 2.475817 3.710425 11 12 13 14 15 11 H 0.000000 12 H 3.308236 0.000000 13 H 5.068396 3.710425 0.000000 14 H 4.627246 2.455686 1.816666 0.000000 15 H 3.710425 3.714789 3.308236 2.787340 0.000000 16 H 4.262345 4.627246 2.742454 3.308236 1.816666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.208530 1.190649 -0.203314 2 6 0 0.000000 1.205885 0.466492 3 6 0 1.208530 1.190649 -0.203314 4 6 0 1.208530 -1.190649 -0.203314 5 6 0 0.000000 -1.205885 0.466492 6 6 0 -1.208530 -1.190649 -0.203314 7 1 0 -2.131172 1.371227 0.316634 8 1 0 0.000000 1.018308 1.526272 9 1 0 0.000000 -1.018308 1.526272 10 1 0 -1.227843 -1.393670 -1.259364 11 1 0 -2.131172 -1.371227 0.316634 12 1 0 -1.227843 1.393670 -1.259364 13 1 0 2.131172 1.371227 0.316634 14 1 0 1.227843 1.393670 -1.259364 15 1 0 1.227843 -1.393670 -1.259364 16 1 0 2.131172 -1.371227 0.316634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649730 3.6321386 2.3512521 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 227.1414395904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B2) (A1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.565884732 A.U. after 10 cycles Convg = 0.7287D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003825854 -0.000168774 0.014180983 2 6 0.021352303 0.034446519 -0.028421302 3 6 -0.013283890 -0.006261676 -0.000309209 4 6 -0.012053833 0.005715645 -0.006148370 5 6 0.013043185 -0.046461071 0.011022620 6 6 -0.002595797 0.011808547 0.008341821 7 1 -0.001047857 -0.005424443 0.004001151 8 1 0.002439772 0.009541434 -0.005604514 9 1 0.000378869 -0.010526003 0.004178726 10 1 -0.000106535 0.002676852 -0.000671311 11 1 0.000183438 0.006564925 -0.001843884 12 1 -0.000599071 -0.002119073 0.001666790 13 1 -0.001891869 -0.005968159 0.002708081 14 1 -0.000912411 -0.002320928 0.001186737 15 1 -0.000419875 0.002474997 -0.001151364 16 1 -0.000660575 0.006021209 -0.003136954 ------------------------------------------------------------------- Cartesian Forces: Max 0.046461071 RMS 0.011399025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019113112 RMS 0.007671904 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 3 4 5 Eigenvalues --- 0.04539 0.01421 0.01788 0.02000 0.02378 Eigenvalues --- 0.03626 0.00647 0.04570 0.05791 0.05819 Eigenvalues --- 0.05930 0.06047 0.06709 0.07538 0.07574 Eigenvalues --- 0.07719 0.07823 0.07831 0.08004 0.08394 Eigenvalues --- 0.08998 0.09705 0.13006 0.15556 0.15588 Eigenvalues --- 0.16307 0.17688 0.33675 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.39248 0.40040 0.41287 Eigenvalues --- 0.43604 0.537931000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00003 0.00000 0.00000 -0.00003 0.00000 R6 R7 R8 R9 R10 1 0.44659 0.00000 0.00000 -0.00003 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00003 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44659 0.00089 -0.03945 -0.03008 0.00000 A5 A6 A7 A8 A9 1 0.00953 -0.00953 -0.08552 -0.00089 0.03945 A10 A11 A12 A13 A14 1 -0.11763 0.03828 0.03008 -0.08552 0.03828 A15 A16 A17 A18 A19 1 -0.11763 0.03945 -0.00089 0.03008 0.00000 A20 A21 A22 A23 A24 1 -0.00953 0.00953 -0.03945 0.00089 -0.03008 A25 A26 A27 A28 A29 1 0.08552 0.11763 -0.03828 0.08552 -0.03828 A30 D1 D2 D3 D4 1 0.11763 0.23825 0.23943 0.04767 0.04885 D5 D6 D7 D8 D9 1 0.04740 0.23825 0.04767 0.04858 0.23943 D10 D11 D12 D13 D14 1 0.04885 0.00000 0.02568 0.03247 -0.03247 D15 D16 D17 D18 D19 1 -0.00679 0.00000 -0.02568 0.00000 0.00679 D20 D21 D22 D23 D24 1 -0.04740 -0.04858 -0.04767 -0.04885 -0.23825 D25 D26 D27 D28 D29 1 -0.23943 -0.04767 -0.23825 -0.04885 -0.23943 D30 D31 D32 D33 D34 1 0.04740 0.04858 0.00000 0.02568 0.03247 D35 D36 D37 D38 D39 1 -0.03247 -0.00679 0.00000 -0.02568 0.00000 D40 D41 D42 1 0.00679 -0.04740 -0.04858 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9149 Tangent TS vect // Eig F Eigenval 1 R1 0.06593 0.00003 0.00000 0.04539 2 R2 0.00418 0.00000 -0.02950 0.01421 3 R3 0.00346 0.00000 0.00000 0.01788 4 R4 -0.06593 -0.00003 0.00000 0.02000 5 R5 0.00000 0.00000 0.01053 0.02378 6 R6 0.57284 0.44659 0.00000 0.03626 7 R7 -0.00418 0.00000 0.00000 0.00647 8 R8 -0.00346 0.00000 0.00000 0.04570 9 R9 -0.06593 -0.00003 0.00000 0.05791 10 R10 -0.00346 0.00000 0.00000 0.05819 11 R11 -0.00418 0.00000 -0.01573 0.05930 12 R12 0.06593 0.00003 0.00000 0.06047 13 R13 0.00000 0.00000 0.00000 0.06709 14 R14 0.00346 0.00000 0.00000 0.07538 15 R15 0.00418 0.00000 0.00664 0.07574 16 R16 -0.57284 -0.44659 0.00000 0.07719 17 A1 -0.02878 0.00089 0.00487 0.07823 18 A2 -0.01980 -0.03945 0.00000 0.07831 19 A3 -0.01889 -0.03008 0.00000 0.08004 20 A4 0.00000 0.00000 0.00000 0.08394 21 A5 -0.01295 0.00953 0.00616 0.08998 22 A6 0.01295 -0.00953 0.00000 0.09705 23 A7 -0.10941 -0.08552 0.00000 0.13006 24 A8 0.02878 -0.00089 0.00000 0.15556 25 A9 0.01980 0.03945 0.00000 0.15588 26 A10 -0.04064 -0.11763 -0.02280 0.16307 27 A11 -0.01116 0.03828 0.00000 0.17688 28 A12 0.01889 0.03008 0.01461 0.33675 29 A13 -0.10941 -0.08552 -0.00198 0.36027 30 A14 -0.01116 0.03828 0.00000 0.36030 31 A15 -0.04064 -0.11763 0.00000 0.36030 32 A16 0.01980 0.03945 0.00000 0.36030 33 A17 0.02878 -0.00089 0.00000 0.36057 34 A18 0.01889 0.03008 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01295 -0.00953 -0.00263 0.36061 37 A21 -0.01295 0.00953 0.00000 0.36367 38 A22 -0.01980 -0.03945 0.00000 0.39248 39 A23 -0.02878 0.00089 -0.00312 0.40040 40 A24 -0.01889 -0.03008 0.00000 0.41287 41 A25 0.10941 0.08552 0.00000 0.43604 42 A26 0.04064 0.11763 -0.05560 0.53793 43 A27 0.01116 -0.03828 0.000001000.00000 44 A28 0.10941 0.08552 0.000001000.00000 45 A29 0.01116 -0.03828 0.000001000.00000 46 A30 0.04064 0.11763 0.000001000.00000 47 D1 0.17178 0.23825 0.000001000.00000 48 D2 0.17018 0.23943 0.000001000.00000 49 D3 -0.01277 0.04767 0.000001000.00000 50 D4 -0.01437 0.04885 0.000001000.00000 51 D5 0.06064 0.04740 0.000001000.00000 52 D6 0.17178 0.23825 0.000001000.00000 53 D7 -0.01277 0.04767 0.000001000.00000 54 D8 0.05904 0.04858 0.000001000.00000 55 D9 0.17018 0.23943 0.000001000.00000 56 D10 -0.01437 0.04885 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00607 0.02568 0.000001000.00000 59 D13 -0.00196 0.03247 0.000001000.00000 60 D14 0.00196 -0.03247 0.000001000.00000 61 D15 -0.00411 -0.00679 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00607 -0.02568 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00411 0.00679 0.000001000.00000 66 D20 -0.06064 -0.04740 0.000001000.00000 67 D21 -0.05904 -0.04858 0.000001000.00000 68 D22 0.01277 -0.04767 0.000001000.00000 69 D23 0.01437 -0.04885 0.000001000.00000 70 D24 -0.17178 -0.23825 0.000001000.00000 71 D25 -0.17018 -0.23943 0.000001000.00000 72 D26 0.01277 -0.04767 0.000001000.00000 73 D27 -0.17178 -0.23825 0.000001000.00000 74 D28 0.01437 -0.04885 0.000001000.00000 75 D29 -0.17018 -0.23943 0.000001000.00000 76 D30 0.06064 0.04740 0.000001000.00000 77 D31 0.05904 0.04858 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00607 0.02568 0.000001000.00000 80 D34 -0.00196 0.03247 0.000001000.00000 81 D35 0.00196 -0.03247 0.000001000.00000 82 D36 -0.00411 -0.00679 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00607 -0.02568 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00411 0.00679 0.000001000.00000 87 D41 -0.06064 -0.04740 0.000001000.00000 88 D42 -0.05904 -0.04858 0.000001000.00000 RFO step: Lambda0=4.539220065D-02 Lambda=-3.27913305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04378109 RMS(Int)= 0.00116161 Iteration 2 RMS(Cart)= 0.00159126 RMS(Int)= 0.00031015 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00031014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.01399 0.00000 -0.00325 -0.00325 2.60800 R2 2.03022 -0.00134 0.00000 -0.00138 -0.00138 2.02884 R3 2.03252 -0.00110 0.00000 -0.00133 -0.00133 2.03118 R4 2.61126 -0.01399 0.00000 -0.00325 -0.00325 2.60800 R5 2.03382 -0.00358 0.00000 0.00090 0.00090 2.03472 R6 4.50000 0.01214 0.00000 -0.09057 -0.09057 4.40943 R7 2.03022 -0.00134 0.00000 -0.00138 -0.00138 2.02884 R8 2.03252 -0.00110 0.00000 -0.00133 -0.00133 2.03118 R9 2.61126 -0.01399 0.00000 -0.00325 -0.00325 2.60800 R10 2.03252 -0.00110 0.00000 -0.00133 -0.00133 2.03118 R11 2.03022 -0.00134 0.00000 -0.00138 -0.00138 2.02884 R12 2.61126 -0.01399 0.00000 -0.00325 -0.00325 2.60800 R13 2.03382 -0.00358 0.00000 0.00090 0.00090 2.03472 R14 2.03252 -0.00110 0.00000 -0.00133 -0.00133 2.03118 R15 2.03022 -0.00134 0.00000 -0.00138 -0.00138 2.02884 R16 4.50000 0.01214 0.00000 -0.09057 -0.09057 4.40943 A1 2.11140 -0.00112 0.00000 0.00130 0.00122 2.11262 A2 2.08238 -0.00068 0.00000 -0.00138 -0.00084 2.08154 A3 2.01312 0.00235 0.00000 0.00518 0.00460 2.01772 A4 2.12920 0.00669 0.00000 -0.01339 -0.01376 2.11544 A5 2.06620 -0.00423 0.00000 0.00148 0.00101 2.06722 A6 2.06620 -0.00423 0.00000 0.00148 0.00101 2.06722 A7 1.58182 0.01051 0.00000 0.04389 0.04438 1.62620 A8 2.11140 -0.00112 0.00000 0.00130 0.00122 2.11262 A9 2.08238 -0.00068 0.00000 -0.00138 -0.00084 2.08154 A10 1.73968 0.00153 0.00000 -0.01153 -0.01198 1.72770 A11 1.76069 -0.01396 0.00000 -0.04644 -0.04663 1.71406 A12 2.01312 0.00235 0.00000 0.00518 0.00460 2.01772 A13 1.58182 0.01051 0.00000 0.04389 0.04438 1.62620 A14 1.76069 -0.01396 0.00000 -0.04644 -0.04663 1.71406 A15 1.73968 0.00153 0.00000 -0.01153 -0.01198 1.72770 A16 2.08238 -0.00068 0.00000 -0.00138 -0.00084 2.08154 A17 2.11140 -0.00112 0.00000 0.00130 0.00122 2.11262 A18 2.01312 0.00235 0.00000 0.00518 0.00460 2.01772 A19 2.12920 0.00669 0.00000 -0.01339 -0.01376 2.11544 A20 2.06620 -0.00423 0.00000 0.00148 0.00101 2.06722 A21 2.06620 -0.00423 0.00000 0.00148 0.00101 2.06722 A22 2.08238 -0.00068 0.00000 -0.00138 -0.00084 2.08154 A23 2.11140 -0.00112 0.00000 0.00130 0.00122 2.11262 A24 2.01312 0.00235 0.00000 0.00518 0.00460 2.01772 A25 1.58182 0.01051 0.00000 0.04389 0.04438 1.62620 A26 1.73968 0.00153 0.00000 -0.01152 -0.01198 1.72770 A27 1.76069 -0.01396 0.00000 -0.04644 -0.04663 1.71406 A28 1.58182 0.01051 0.00000 0.04389 0.04438 1.62620 A29 1.76069 -0.01396 0.00000 -0.04644 -0.04663 1.71406 A30 1.73968 0.00153 0.00000 -0.01152 -0.01198 1.72770 D1 -2.95740 -0.01101 0.00000 -0.06523 -0.06503 -3.02243 D2 0.40960 -0.00134 0.00000 -0.01176 -0.01171 0.39789 D3 -0.24445 -0.00897 0.00000 -0.05042 -0.05040 -0.29485 D4 3.12255 0.00070 0.00000 0.00305 0.00292 3.12547 D5 -1.55090 0.01911 0.00000 0.07888 0.07871 -1.47219 D6 2.95740 0.01101 0.00000 0.06524 0.06503 3.02243 D7 0.24445 0.00897 0.00000 0.05042 0.05040 0.29485 D8 1.36528 0.00944 0.00000 0.02541 0.02539 1.39067 D9 -0.40960 0.00134 0.00000 0.01176 0.01171 -0.39789 D10 -3.12255 -0.00070 0.00000 -0.00305 -0.00292 -3.12547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09517 -0.00002 0.00000 0.00285 0.00229 2.09746 D13 -2.12233 -0.00121 0.00000 -0.00905 -0.00907 -2.13139 D14 2.12233 0.00121 0.00000 0.00905 0.00907 2.13139 D15 -2.06569 0.00119 0.00000 0.01190 0.01135 -2.05434 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09517 0.00002 0.00000 -0.00285 -0.00229 -2.09746 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06569 -0.00119 0.00000 -0.01190 -0.01135 2.05434 D20 1.55090 -0.01911 0.00000 -0.07888 -0.07871 1.47219 D21 -1.36528 -0.00944 0.00000 -0.02541 -0.02539 -1.39067 D22 -0.24445 -0.00897 0.00000 -0.05042 -0.05040 -0.29485 D23 3.12255 0.00070 0.00000 0.00305 0.00292 3.12547 D24 -2.95740 -0.01101 0.00000 -0.06524 -0.06503 -3.02243 D25 0.40960 -0.00134 0.00000 -0.01176 -0.01171 0.39789 D26 0.24445 0.00897 0.00000 0.05042 0.05040 0.29485 D27 2.95740 0.01101 0.00000 0.06523 0.06503 3.02243 D28 -3.12255 -0.00070 0.00000 -0.00305 -0.00292 -3.12547 D29 -0.40960 0.00134 0.00000 0.01176 0.01171 -0.39789 D30 1.55090 -0.01911 0.00000 -0.07888 -0.07871 1.47219 D31 -1.36528 -0.00944 0.00000 -0.02541 -0.02539 -1.39067 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09517 0.00002 0.00000 -0.00285 -0.00229 -2.09746 D34 2.12233 0.00121 0.00000 0.00905 0.00907 2.13139 D35 -2.12233 -0.00121 0.00000 -0.00905 -0.00907 -2.13139 D36 2.06569 -0.00119 0.00000 -0.01190 -0.01135 2.05434 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09517 -0.00002 0.00000 0.00285 0.00229 2.09746 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06569 0.00119 0.00000 0.01190 0.01135 -2.05434 D41 -1.55090 0.01911 0.00000 0.07888 0.07871 -1.47219 D42 1.36528 0.00944 0.00000 0.02541 0.02539 1.39067 Item Value Threshold Converged? Maximum Force 0.019113 0.000450 NO RMS Force 0.007672 0.000300 NO Maximum Displacement 0.149714 0.001800 NO RMS Displacement 0.043897 0.001200 NO Predicted change in Energy=-1.251396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029665 -0.437363 0.118642 2 6 0 0.023838 0.230693 1.325084 3 6 0 1.210147 0.361329 2.018097 4 6 0 0.995659 -1.727187 3.036287 5 6 0 -0.204701 -1.994639 2.409974 6 6 0 -0.244153 -2.525879 1.136832 7 1 0 -0.927062 -0.445061 -0.470654 8 1 0 -0.898498 0.422179 1.846594 9 1 0 -1.101123 -1.550822 2.808467 10 1 0 0.638967 -2.985536 0.731705 11 1 0 -1.172392 -2.833897 0.693947 12 1 0 0.881669 -0.622301 -0.420415 13 1 0 1.272400 0.971840 2.899034 14 1 0 2.139378 0.187920 1.506460 15 1 0 1.896677 -2.175315 2.658580 16 1 0 1.027069 -1.416995 4.063635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380095 0.000000 3 C 2.404781 1.380095 0.000000 4 C 3.350759 2.775959 2.333370 0.000000 5 C 2.775959 2.486226 2.775959 1.380095 0.000000 6 C 2.333370 2.775959 3.350759 2.404781 1.380095 7 H 1.073615 2.141384 3.378137 4.199921 3.349778 8 H 2.116482 1.076727 2.116482 3.102092 2.576773 9 H 3.102092 2.576773 3.102092 2.116482 1.076727 10 H 2.704829 3.327854 3.630779 2.649862 2.123732 11 H 2.716648 3.349778 4.199921 3.378137 2.141384 12 H 1.074855 2.123732 2.649862 3.630779 3.327854 13 H 3.378137 2.141384 1.073615 2.716648 3.349778 14 H 2.649862 2.123732 1.074855 2.704829 3.327854 15 H 3.630779 3.327854 2.704829 1.074855 2.123732 16 H 4.199921 3.349778 2.716648 1.073615 2.141384 6 7 8 9 10 6 C 0.000000 7 H 2.716648 0.000000 8 H 3.102092 2.474380 0.000000 9 H 2.116482 3.464916 2.204312 0.000000 10 H 1.074855 3.217472 3.901191 3.065821 0.000000 11 H 1.073615 2.668898 3.464916 2.474380 1.818088 12 H 2.704829 1.818088 3.065821 3.901191 2.640296 13 H 4.199921 4.266150 2.474380 3.464916 4.556246 14 H 3.630779 3.703066 3.065821 3.901191 3.594760 15 H 2.649862 4.556246 3.901191 3.065821 2.439495 16 H 3.378137 5.032202 3.464916 2.474380 3.703066 11 12 13 14 15 11 H 0.000000 12 H 3.217472 0.000000 13 H 5.032202 3.703066 0.000000 14 H 4.556246 2.439495 1.818088 0.000000 15 H 3.703066 3.594760 3.217472 2.640296 0.000000 16 H 4.266150 4.556246 2.668898 3.217472 1.818088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.202391 1.166685 -0.202972 2 6 0 0.000000 1.243113 0.470139 3 6 0 1.202391 1.166685 -0.202972 4 6 0 1.202391 -1.166685 -0.202972 5 6 0 0.000000 -1.243113 0.470139 6 6 0 -1.202391 -1.166685 -0.202972 7 1 0 -2.133075 1.334449 0.305290 8 1 0 0.000000 1.102156 1.537600 9 1 0 0.000000 -1.102156 1.537600 10 1 0 -1.219748 -1.320148 -1.266674 11 1 0 -2.133075 -1.334449 0.305290 12 1 0 -1.219748 1.320148 -1.266674 13 1 0 2.133075 1.334449 0.305290 14 1 0 1.219748 1.320148 -1.266674 15 1 0 1.219748 -1.320148 -1.266674 16 1 0 2.133075 -1.334449 0.305290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4874645 3.6632125 2.3747662 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 227.7177826057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (A2) (B1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.578425477 A.U. after 10 cycles Convg = 0.7335D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005467246 -0.002642165 0.011671142 2 6 0.018970949 0.023136940 -0.022111442 3 6 -0.011161524 -0.006310441 0.002947218 4 6 -0.009698071 0.007939502 -0.003999888 5 6 0.013069284 -0.034328788 0.005904146 6 6 -0.004003793 0.011607778 0.004724036 7 1 -0.000832294 -0.003465644 0.002765671 8 1 0.002220446 0.007819154 -0.004737163 9 1 0.000516236 -0.008775094 0.003352834 10 1 -0.000300872 0.001283906 -0.000471375 11 1 -0.000026080 0.004384624 -0.001061477 12 1 -0.000544872 -0.001091973 0.000686909 13 1 -0.001455483 -0.003867105 0.001810914 14 1 -0.000440706 -0.001024869 0.000846497 15 1 -0.000196706 0.001351011 -0.000311788 16 1 -0.000649269 0.003983163 -0.002016235 ------------------------------------------------------------------- Cartesian Forces: Max 0.034328788 RMS 0.008811552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014763226 RMS 0.005704039 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 4 5 6 Eigenvalues --- 0.04483 0.01601 0.01732 0.02027 0.02606 Eigenvalues --- 0.03767 0.00635 0.04771 0.05776 0.05830 Eigenvalues --- 0.06114 0.06195 0.06896 0.07435 0.07502 Eigenvalues --- 0.07724 0.07741 0.07857 0.07887 0.08591 Eigenvalues --- 0.09298 0.09380 0.13528 0.15337 0.15368 Eigenvalues --- 0.16170 0.17891 0.33594 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.39257 0.40072 0.41253 Eigenvalues --- 0.43578 0.533321000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.43125 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43125 0.01317 -0.04366 -0.03351 0.00000 A5 A6 A7 A8 A9 1 0.01197 -0.01197 -0.08280 -0.01317 0.04366 A10 A11 A12 A13 A14 1 -0.11771 0.04275 0.03351 -0.08280 0.04275 A15 A16 A17 A18 A19 1 -0.11771 0.04366 -0.01317 0.03351 0.00000 A20 A21 A22 A23 A24 1 -0.01197 0.01197 -0.04366 0.01317 -0.03351 A25 A26 A27 A28 A29 1 0.08280 0.11771 -0.04275 0.08280 -0.04275 A30 D1 D2 D3 D4 1 0.11771 0.24018 0.24204 0.05507 0.05692 D5 D6 D7 D8 D9 1 0.04643 0.24018 0.05507 0.04828 0.24204 D10 D11 D12 D13 D14 1 0.05692 0.00000 0.03442 0.05126 -0.05126 D15 D16 D17 D18 D19 1 -0.01684 0.00000 -0.03442 0.00000 0.01684 D20 D21 D22 D23 D24 1 -0.04643 -0.04828 -0.05507 -0.05692 -0.24018 D25 D26 D27 D28 D29 1 -0.24204 -0.05507 -0.24018 -0.05692 -0.24204 D30 D31 D32 D33 D34 1 0.04643 0.04828 0.00000 0.03442 0.05126 D35 D36 D37 D38 D39 1 -0.05126 -0.01684 0.00000 -0.03442 0.00000 D40 D41 D42 1 0.01684 -0.04643 -0.04828 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8968 Tangent TS vect // Eig F Eigenval 1 R1 0.06589 0.00011 0.00000 0.04483 2 R2 0.00418 0.00000 -0.02317 0.01601 3 R3 0.00346 0.00000 0.00000 0.01732 4 R4 -0.06589 -0.00011 0.00000 0.02027 5 R5 0.00000 0.00000 0.01440 0.02606 6 R6 0.57332 0.43125 0.00000 0.03767 7 R7 -0.00418 0.00000 0.00000 0.00635 8 R8 -0.00346 0.00000 0.00000 0.04771 9 R9 -0.06589 -0.00011 0.00000 0.05776 10 R10 -0.00346 0.00000 0.00000 0.05830 11 R11 -0.00418 0.00000 -0.01267 0.06114 12 R12 0.06589 0.00011 0.00000 0.06195 13 R13 0.00000 0.00000 0.00000 0.06896 14 R14 0.00346 0.00000 0.00708 0.07435 15 R15 0.00418 0.00000 0.00000 0.07502 16 R16 -0.57332 -0.43125 0.00000 0.07724 17 A1 -0.03002 0.01317 0.00000 0.07741 18 A2 -0.01799 -0.04366 -0.00066 0.07857 19 A3 -0.01724 -0.03351 0.00000 0.07887 20 A4 0.00000 0.00000 0.00000 0.08591 21 A5 -0.01278 0.01197 0.00565 0.09298 22 A6 0.01278 -0.01197 0.00000 0.09380 23 A7 -0.10868 -0.08280 0.00000 0.13528 24 A8 0.03002 -0.01317 0.00000 0.15337 25 A9 0.01799 0.04366 0.00000 0.15368 26 A10 -0.04081 -0.11771 -0.01565 0.16170 27 A11 -0.01152 0.04275 0.00000 0.17891 28 A12 0.01724 0.03351 0.01130 0.33594 29 A13 -0.10868 -0.08280 -0.00111 0.36027 30 A14 -0.01152 0.04275 0.00000 0.36030 31 A15 -0.04081 -0.11771 0.00000 0.36030 32 A16 0.01799 0.04366 0.00000 0.36030 33 A17 0.03002 -0.01317 0.00000 0.36057 34 A18 0.01724 0.03351 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01278 -0.01197 -0.00162 0.36061 37 A21 -0.01278 0.01197 0.00000 0.36367 38 A22 -0.01799 -0.04366 0.00000 0.39257 39 A23 -0.03002 0.01317 -0.00397 0.40072 40 A24 -0.01724 -0.03351 0.00000 0.41253 41 A25 0.10868 0.08280 0.00000 0.43578 42 A26 0.04081 0.11771 -0.03851 0.53332 43 A27 0.01152 -0.04275 0.000001000.00000 44 A28 0.10868 0.08280 0.000001000.00000 45 A29 0.01152 -0.04275 0.000001000.00000 46 A30 0.04081 0.11771 0.000001000.00000 47 D1 0.17183 0.24018 0.000001000.00000 48 D2 0.16985 0.24204 0.000001000.00000 49 D3 -0.01268 0.05507 0.000001000.00000 50 D4 -0.01466 0.05692 0.000001000.00000 51 D5 0.06094 0.04643 0.000001000.00000 52 D6 0.17183 0.24018 0.000001000.00000 53 D7 -0.01268 0.05507 0.000001000.00000 54 D8 0.05895 0.04828 0.000001000.00000 55 D9 0.16985 0.24204 0.000001000.00000 56 D10 -0.01466 0.05692 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00498 0.03442 0.000001000.00000 59 D13 0.00001 0.05126 0.000001000.00000 60 D14 -0.00001 -0.05126 0.000001000.00000 61 D15 -0.00499 -0.01684 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00498 -0.03442 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00499 0.01684 0.000001000.00000 66 D20 -0.06094 -0.04643 0.000001000.00000 67 D21 -0.05895 -0.04828 0.000001000.00000 68 D22 0.01268 -0.05507 0.000001000.00000 69 D23 0.01466 -0.05692 0.000001000.00000 70 D24 -0.17183 -0.24018 0.000001000.00000 71 D25 -0.16985 -0.24204 0.000001000.00000 72 D26 0.01268 -0.05507 0.000001000.00000 73 D27 -0.17183 -0.24018 0.000001000.00000 74 D28 0.01466 -0.05692 0.000001000.00000 75 D29 -0.16985 -0.24204 0.000001000.00000 76 D30 0.06094 0.04643 0.000001000.00000 77 D31 0.05895 0.04828 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00498 0.03442 0.000001000.00000 80 D34 0.00001 0.05126 0.000001000.00000 81 D35 -0.00001 -0.05126 0.000001000.00000 82 D36 -0.00499 -0.01684 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00498 -0.03442 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00499 0.01684 0.000001000.00000 87 D41 -0.06094 -0.04643 0.000001000.00000 88 D42 -0.05895 -0.04828 0.000001000.00000 RFO step: Lambda0=4.483361300D-02 Lambda=-2.44277958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04362921 RMS(Int)= 0.00106264 Iteration 2 RMS(Cart)= 0.00159484 RMS(Int)= 0.00022580 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00022580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 -0.00908 0.00000 -0.00127 -0.00127 2.60673 R2 2.02884 -0.00080 0.00000 -0.00086 -0.00086 2.02798 R3 2.03118 -0.00062 0.00000 -0.00071 -0.00071 2.03048 R4 2.60800 -0.00908 0.00000 -0.00127 -0.00127 2.60673 R5 2.03472 -0.00281 0.00000 0.00043 0.00043 2.03515 R6 4.40943 0.00701 0.00000 -0.10042 -0.10043 4.30900 R7 2.02884 -0.00080 0.00000 -0.00086 -0.00086 2.02798 R8 2.03118 -0.00062 0.00000 -0.00071 -0.00071 2.03048 R9 2.60800 -0.00908 0.00000 -0.00127 -0.00127 2.60673 R10 2.03118 -0.00062 0.00000 -0.00071 -0.00071 2.03048 R11 2.02884 -0.00080 0.00000 -0.00086 -0.00086 2.02798 R12 2.60800 -0.00908 0.00000 -0.00127 -0.00127 2.60673 R13 2.03472 -0.00281 0.00000 0.00043 0.00043 2.03515 R14 2.03118 -0.00062 0.00000 -0.00071 -0.00071 2.03048 R15 2.02884 -0.00080 0.00000 -0.00086 -0.00086 2.02798 R16 4.40943 0.00701 0.00000 -0.10043 -0.10043 4.30900 A1 2.11262 -0.00097 0.00000 -0.00038 -0.00059 2.11203 A2 2.08154 -0.00023 0.00000 -0.00097 -0.00039 2.08115 A3 2.01772 0.00139 0.00000 0.00214 0.00179 2.01951 A4 2.11544 0.00598 0.00000 -0.00570 -0.00597 2.10946 A5 2.06722 -0.00378 0.00000 -0.00232 -0.00260 2.06461 A6 2.06722 -0.00378 0.00000 -0.00233 -0.00260 2.06461 A7 1.62620 0.00787 0.00000 0.04400 0.04397 1.67018 A8 2.11262 -0.00097 0.00000 -0.00038 -0.00059 2.11203 A9 2.08154 -0.00023 0.00000 -0.00097 -0.00039 2.08115 A10 1.72770 0.00168 0.00000 -0.00381 -0.00397 1.72373 A11 1.71406 -0.01046 0.00000 -0.04424 -0.04427 1.66979 A12 2.01772 0.00139 0.00000 0.00214 0.00179 2.01951 A13 1.62620 0.00787 0.00000 0.04400 0.04397 1.67018 A14 1.71406 -0.01046 0.00000 -0.04424 -0.04427 1.66979 A15 1.72770 0.00168 0.00000 -0.00381 -0.00397 1.72373 A16 2.08154 -0.00023 0.00000 -0.00097 -0.00039 2.08115 A17 2.11262 -0.00097 0.00000 -0.00038 -0.00059 2.11203 A18 2.01772 0.00139 0.00000 0.00214 0.00179 2.01951 A19 2.11544 0.00598 0.00000 -0.00570 -0.00597 2.10946 A20 2.06722 -0.00378 0.00000 -0.00233 -0.00260 2.06461 A21 2.06722 -0.00378 0.00000 -0.00232 -0.00260 2.06461 A22 2.08154 -0.00023 0.00000 -0.00097 -0.00039 2.08115 A23 2.11262 -0.00097 0.00000 -0.00038 -0.00059 2.11203 A24 2.01772 0.00139 0.00000 0.00214 0.00179 2.01951 A25 1.62620 0.00787 0.00000 0.04400 0.04397 1.67018 A26 1.72770 0.00168 0.00000 -0.00381 -0.00397 1.72373 A27 1.71406 -0.01046 0.00000 -0.04424 -0.04427 1.66979 A28 1.62620 0.00787 0.00000 0.04400 0.04397 1.67018 A29 1.71406 -0.01046 0.00000 -0.04424 -0.04427 1.66979 A30 1.72770 0.00168 0.00000 -0.00381 -0.00397 1.72373 D1 -3.02243 -0.00802 0.00000 -0.05497 -0.05494 -3.07737 D2 0.39789 -0.00088 0.00000 -0.01229 -0.01228 0.38561 D3 -0.29485 -0.00719 0.00000 -0.05227 -0.05228 -0.34714 D4 3.12547 -0.00005 0.00000 -0.00959 -0.00963 3.11585 D5 -1.47219 0.01476 0.00000 0.07806 0.07806 -1.39413 D6 3.02243 0.00802 0.00000 0.05497 0.05494 3.07737 D7 0.29485 0.00719 0.00000 0.05227 0.05228 0.34714 D8 1.39067 0.00762 0.00000 0.03538 0.03540 1.42607 D9 -0.39789 0.00088 0.00000 0.01230 0.01228 -0.38561 D10 -3.12547 0.00005 0.00000 0.00959 0.00963 -3.11585 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09746 -0.00022 0.00000 0.00123 0.00067 2.09812 D13 -2.13139 -0.00102 0.00000 -0.00873 -0.00893 -2.14033 D14 2.13139 0.00102 0.00000 0.00873 0.00893 2.14033 D15 -2.05434 0.00080 0.00000 0.00996 0.00960 -2.04474 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09746 0.00022 0.00000 -0.00123 -0.00067 -2.09812 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05434 -0.00080 0.00000 -0.00996 -0.00960 2.04474 D20 1.47219 -0.01476 0.00000 -0.07806 -0.07806 1.39413 D21 -1.39067 -0.00762 0.00000 -0.03538 -0.03540 -1.42607 D22 -0.29485 -0.00719 0.00000 -0.05227 -0.05228 -0.34714 D23 3.12547 -0.00005 0.00000 -0.00959 -0.00963 3.11585 D24 -3.02243 -0.00802 0.00000 -0.05497 -0.05494 -3.07737 D25 0.39789 -0.00088 0.00000 -0.01230 -0.01228 0.38561 D26 0.29485 0.00719 0.00000 0.05227 0.05228 0.34714 D27 3.02243 0.00802 0.00000 0.05497 0.05494 3.07737 D28 -3.12547 0.00005 0.00000 0.00959 0.00963 -3.11585 D29 -0.39789 0.00088 0.00000 0.01229 0.01228 -0.38561 D30 1.47219 -0.01476 0.00000 -0.07806 -0.07806 1.39413 D31 -1.39067 -0.00762 0.00000 -0.03538 -0.03540 -1.42607 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09746 0.00022 0.00000 -0.00123 -0.00067 -2.09812 D34 2.13139 0.00102 0.00000 0.00873 0.00893 2.14033 D35 -2.13139 -0.00102 0.00000 -0.00873 -0.00893 -2.14033 D36 2.05434 -0.00080 0.00000 -0.00996 -0.00960 2.04474 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09746 -0.00022 0.00000 0.00123 0.00067 2.09812 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05434 0.00080 0.00000 0.00996 0.00960 -2.04474 D41 -1.47219 0.01476 0.00000 0.07806 0.07806 -1.39413 D42 1.39067 0.00762 0.00000 0.03538 0.03540 1.42607 Item Value Threshold Converged? Maximum Force 0.014763 0.000450 NO RMS Force 0.005704 0.000300 NO Maximum Displacement 0.153006 0.001800 NO RMS Displacement 0.043607 0.001200 NO Predicted change in Energy=-9.568134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033726 -0.459242 0.133802 2 6 0 0.029368 0.260157 1.309085 3 6 0 1.203391 0.337713 2.029128 4 6 0 0.993788 -1.703237 3.024128 5 6 0 -0.205397 -2.025792 2.423527 6 6 0 -0.243329 -2.500192 1.128802 7 1 0 -0.928575 -0.473407 -0.458413 8 1 0 -0.893060 0.503146 1.808999 9 1 0 -1.112116 -1.629849 2.848873 10 1 0 0.646540 -2.920483 0.697526 11 1 0 -1.168234 -2.807014 0.679263 12 1 0 0.875667 -0.689427 -0.390154 13 1 0 1.271429 0.943844 2.912105 14 1 0 2.134910 0.121782 1.539069 15 1 0 1.905783 -2.109274 2.626750 16 1 0 1.031770 -1.389763 4.049782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379423 0.000000 3 C 2.399553 1.379423 0.000000 4 C 3.310180 2.779639 2.280227 0.000000 5 C 2.779639 2.553950 2.779639 1.379423 0.000000 6 C 2.280227 2.779639 3.310180 2.399553 1.379423 7 H 1.073161 2.140051 3.375063 4.163658 3.352382 8 H 2.114458 1.076954 2.114458 3.147198 2.691850 9 H 3.147198 2.691850 3.147198 2.114458 1.076954 10 H 2.615005 3.297177 3.563578 2.648650 2.122580 11 H 2.663958 3.352382 4.163658 3.375063 2.140051 12 H 1.074481 2.122580 2.648650 3.563578 3.297177 13 H 3.375063 2.140051 1.073161 2.663958 3.352382 14 H 2.648650 2.122580 1.074481 2.615005 3.297177 15 H 3.563578 3.297177 2.615005 1.074481 2.122580 16 H 4.163658 3.352382 2.663958 1.073161 2.140051 6 7 8 9 10 6 C 0.000000 7 H 2.663958 0.000000 8 H 3.147198 2.469023 0.000000 9 H 2.114458 3.508445 2.383063 0.000000 10 H 1.074481 3.131352 3.914968 3.063805 0.000000 11 H 1.073161 2.607195 3.508445 2.469023 1.818409 12 H 2.615005 1.818409 3.063805 3.914968 2.492621 13 H 4.163658 4.267202 2.469023 3.508445 4.497540 14 H 3.563578 3.705283 3.063805 3.914968 3.489816 15 H 2.648650 4.497540 3.914968 3.063805 2.442469 16 H 3.375063 5.000648 3.508445 2.469023 3.705283 11 12 13 14 15 11 H 0.000000 12 H 3.131352 0.000000 13 H 5.000648 3.705283 0.000000 14 H 4.497540 2.442469 1.818409 0.000000 15 H 3.705283 3.489816 3.131352 2.492621 0.000000 16 H 4.267202 4.497540 2.607195 3.131352 1.818409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.199777 1.140113 -0.200388 2 6 0 0.000000 1.276975 0.466405 3 6 0 1.199777 1.140113 -0.200388 4 6 0 1.199777 -1.140113 -0.200388 5 6 0 0.000000 -1.276975 0.466405 6 6 0 -1.199777 -1.140113 -0.200388 7 1 0 -2.133601 1.303598 0.302523 8 1 0 0.000000 1.191531 1.539964 9 1 0 0.000000 -1.191531 1.539964 10 1 0 -1.221234 -1.246310 -1.269393 11 1 0 -2.133601 -1.303598 0.302523 12 1 0 -1.221234 1.246310 -1.269393 13 1 0 2.133601 1.303598 0.302523 14 1 0 1.221234 1.246310 -1.269393 15 1 0 1.221234 -1.246310 -1.269393 16 1 0 2.133601 -1.303598 0.302523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025107 3.7081409 2.3955990 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 228.3415530245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.587996083 A.U. after 10 cycles Convg = 0.6609D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005554225 -0.003820041 0.009596467 2 6 0.015735921 0.015053324 -0.016600839 3 6 -0.009109169 -0.006110150 0.004150113 4 6 -0.007616859 0.008420780 -0.002933980 5 6 0.011661178 -0.024623296 0.002742235 6 6 -0.004061915 0.010710889 0.002512375 7 1 -0.000616258 -0.001847318 0.001718588 8 1 0.002028249 0.006492928 -0.004054055 9 1 0.000600321 -0.007411103 0.002724413 10 1 -0.000488953 -0.000047884 -0.000086339 11 1 -0.000163995 0.002556469 -0.000428338 12 1 -0.000479737 0.000041855 -0.000130089 13 1 -0.001055715 -0.002130417 0.001045318 14 1 -0.000133089 0.000265168 0.000400994 15 1 -0.000142305 0.000175428 0.000444744 16 1 -0.000603451 0.002273369 -0.001101607 ------------------------------------------------------------------- Cartesian Forces: Max 0.024623296 RMS 0.006774877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011071410 RMS 0.004159953 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 5 6 7 Eigenvalues --- 0.04421 0.01666 0.01704 0.02049 0.02719 Eigenvalues --- 0.03884 0.00626 0.04982 0.05716 0.05847 Eigenvalues --- 0.06286 0.06369 0.06975 0.07257 0.07261 Eigenvalues --- 0.07790 0.07863 0.07870 0.07936 0.08823 Eigenvalues --- 0.09064 0.09519 0.14083 0.15152 0.15171 Eigenvalues --- 0.16020 0.18166 0.33513 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.39254 0.40071 0.41249 Eigenvalues --- 0.43519 0.530681000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00013 0.00000 0.00000 -0.00013 0.00000 R6 R7 R8 R9 R10 1 0.40904 0.00000 0.00000 -0.00013 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00013 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40904 0.02558 -0.04928 -0.03738 0.00000 A5 A6 A7 A8 A9 1 0.01382 -0.01382 -0.07884 -0.02558 0.04928 A10 A11 A12 A13 A14 1 -0.11839 0.04807 0.03738 -0.07884 0.04807 A15 A16 A17 A18 A19 1 -0.11839 0.04928 -0.02558 0.03738 0.00000 A20 A21 A22 A23 A24 1 -0.01382 0.01382 -0.04928 0.02558 -0.03738 A25 A26 A27 A28 A29 1 0.07884 0.11839 -0.04807 0.07884 -0.04807 A30 D1 D2 D3 D4 1 0.11839 0.24245 0.24492 0.06354 0.06601 D5 D6 D7 D8 D9 1 0.04404 0.24245 0.06354 0.04651 0.24492 D10 D11 D12 D13 D14 1 0.06601 0.00000 0.04494 0.07163 -0.07163 D15 D16 D17 D18 D19 1 -0.02669 0.00000 -0.04494 0.00000 0.02669 D20 D21 D22 D23 D24 1 -0.04404 -0.04651 -0.06354 -0.06601 -0.24245 D25 D26 D27 D28 D29 1 -0.24492 -0.06354 -0.24245 -0.06601 -0.24492 D30 D31 D32 D33 D34 1 0.04404 0.04651 0.00000 0.04494 0.07163 D35 D36 D37 D38 D39 1 -0.07163 -0.02669 0.00000 -0.04494 0.00000 D40 D41 D42 1 0.02669 -0.04404 -0.04651 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8699 Tangent TS vect // Eig F Eigenval 1 R1 0.06578 0.00013 0.00000 0.04421 2 R2 0.00418 0.00000 0.00000 0.01666 3 R3 0.00346 0.00000 -0.01787 0.01704 4 R4 -0.06578 -0.00013 0.00000 0.02049 5 R5 0.00000 0.00000 0.01263 0.02719 6 R6 0.57426 0.40904 0.00000 0.03884 7 R7 -0.00418 0.00000 0.00000 0.00626 8 R8 -0.00346 0.00000 0.00000 0.04982 9 R9 -0.06578 -0.00013 0.00000 0.05716 10 R10 -0.00346 0.00000 0.00000 0.05847 11 R11 -0.00418 0.00000 0.00000 0.06286 12 R12 0.06578 0.00013 -0.00895 0.06369 13 R13 0.00000 0.00000 0.00000 0.06975 14 R14 0.00346 0.00000 -0.00674 0.07257 15 R15 0.00418 0.00000 0.00000 0.07261 16 R16 -0.57426 -0.40904 0.00000 0.07790 17 A1 -0.03217 0.02558 0.00000 0.07863 18 A2 -0.01669 -0.04928 0.00000 0.07870 19 A3 -0.01606 -0.03738 0.00133 0.07936 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.01239 0.01382 0.00000 0.09064 22 A6 0.01239 -0.01382 0.00423 0.09519 23 A7 -0.10818 -0.07884 0.00000 0.14083 24 A8 0.03217 -0.02558 0.00000 0.15152 25 A9 0.01669 0.04928 0.00000 0.15171 26 A10 -0.04141 -0.11839 -0.01049 0.16020 27 A11 -0.01139 0.04807 0.00000 0.18166 28 A12 0.01606 0.03738 0.00845 0.33513 29 A13 -0.10818 -0.07884 -0.00063 0.36028 30 A14 -0.01139 0.04807 0.00000 0.36030 31 A15 -0.04141 -0.11839 0.00000 0.36030 32 A16 0.01669 0.04928 0.00000 0.36030 33 A17 0.03217 -0.02558 0.00000 0.36057 34 A18 0.01606 0.03738 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01239 -0.01382 -0.00089 0.36061 37 A21 -0.01239 0.01382 0.00000 0.36367 38 A22 -0.01669 -0.04928 0.00000 0.39254 39 A23 -0.03217 0.02558 -0.00392 0.40071 40 A24 -0.01606 -0.03738 0.00000 0.41249 41 A25 0.10818 0.07884 0.00000 0.43519 42 A26 0.04141 0.11839 -0.02647 0.53068 43 A27 0.01139 -0.04807 0.000001000.00000 44 A28 0.10818 0.07884 0.000001000.00000 45 A29 0.01139 -0.04807 0.000001000.00000 46 A30 0.04141 0.11839 0.000001000.00000 47 D1 0.17140 0.24245 0.000001000.00000 48 D2 0.16918 0.24492 0.000001000.00000 49 D3 -0.01284 0.06354 0.000001000.00000 50 D4 -0.01506 0.06601 0.000001000.00000 51 D5 0.06042 0.04404 0.000001000.00000 52 D6 0.17140 0.24245 0.000001000.00000 53 D7 -0.01284 0.06354 0.000001000.00000 54 D8 0.05820 0.04651 0.000001000.00000 55 D9 0.16918 0.24492 0.000001000.00000 56 D10 -0.01506 0.06601 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00367 0.04494 0.000001000.00000 59 D13 0.00241 0.07163 0.000001000.00000 60 D14 -0.00241 -0.07163 0.000001000.00000 61 D15 -0.00608 -0.02669 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00367 -0.04494 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00608 0.02669 0.000001000.00000 66 D20 -0.06042 -0.04404 0.000001000.00000 67 D21 -0.05820 -0.04651 0.000001000.00000 68 D22 0.01284 -0.06354 0.000001000.00000 69 D23 0.01506 -0.06601 0.000001000.00000 70 D24 -0.17140 -0.24245 0.000001000.00000 71 D25 -0.16918 -0.24492 0.000001000.00000 72 D26 0.01284 -0.06354 0.000001000.00000 73 D27 -0.17140 -0.24245 0.000001000.00000 74 D28 0.01506 -0.06601 0.000001000.00000 75 D29 -0.16918 -0.24492 0.000001000.00000 76 D30 0.06042 0.04404 0.000001000.00000 77 D31 0.05820 0.04651 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00367 0.04494 0.000001000.00000 80 D34 0.00241 0.07163 0.000001000.00000 81 D35 -0.00241 -0.07163 0.000001000.00000 82 D36 -0.00608 -0.02669 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00367 -0.04494 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00608 0.02669 0.000001000.00000 87 D41 -0.06042 -0.04404 0.000001000.00000 88 D42 -0.05820 -0.04651 0.000001000.00000 RFO step: Lambda0=4.420961485D-02 Lambda=-1.68657971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04139239 RMS(Int)= 0.00101558 Iteration 2 RMS(Cart)= 0.00156275 RMS(Int)= 0.00019878 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00019877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60673 -0.00585 0.00000 -0.00009 -0.00009 2.60664 R2 2.02798 -0.00041 0.00000 -0.00037 -0.00037 2.02761 R3 2.03048 -0.00035 0.00000 -0.00040 -0.00040 2.03008 R4 2.60673 -0.00585 0.00000 -0.00009 -0.00009 2.60664 R5 2.03515 -0.00215 0.00000 0.00048 0.00048 2.03563 R6 4.30900 0.00444 0.00000 -0.10060 -0.10060 4.20841 R7 2.02798 -0.00041 0.00000 -0.00037 -0.00037 2.02761 R8 2.03048 -0.00035 0.00000 -0.00040 -0.00040 2.03008 R9 2.60673 -0.00585 0.00000 -0.00009 -0.00009 2.60664 R10 2.03048 -0.00035 0.00000 -0.00040 -0.00040 2.03008 R11 2.02798 -0.00041 0.00000 -0.00037 -0.00037 2.02761 R12 2.60673 -0.00585 0.00000 -0.00009 -0.00009 2.60664 R13 2.03515 -0.00215 0.00000 0.00048 0.00048 2.03563 R14 2.03048 -0.00035 0.00000 -0.00040 -0.00040 2.03008 R15 2.02798 -0.00041 0.00000 -0.00037 -0.00037 2.02761 R16 4.30900 0.00444 0.00000 -0.10060 -0.10060 4.20841 A1 2.11203 -0.00089 0.00000 -0.00243 -0.00281 2.10922 A2 2.08115 -0.00005 0.00000 -0.00153 -0.00107 2.08008 A3 2.01951 0.00075 0.00000 -0.00089 -0.00102 2.01848 A4 2.10946 0.00463 0.00000 -0.00424 -0.00448 2.10498 A5 2.06461 -0.00295 0.00000 -0.00273 -0.00289 2.06173 A6 2.06461 -0.00295 0.00000 -0.00273 -0.00289 2.06173 A7 1.67018 0.00559 0.00000 0.04303 0.04277 1.71295 A8 2.11203 -0.00089 0.00000 -0.00243 -0.00281 2.10922 A9 2.08115 -0.00005 0.00000 -0.00153 -0.00107 2.08008 A10 1.72373 0.00184 0.00000 0.00355 0.00354 1.72727 A11 1.66979 -0.00726 0.00000 -0.03657 -0.03649 1.63331 A12 2.01951 0.00075 0.00000 -0.00089 -0.00102 2.01848 A13 1.67018 0.00559 0.00000 0.04303 0.04277 1.71295 A14 1.66979 -0.00726 0.00000 -0.03657 -0.03649 1.63331 A15 1.72373 0.00184 0.00000 0.00355 0.00354 1.72727 A16 2.08115 -0.00005 0.00000 -0.00153 -0.00107 2.08008 A17 2.11203 -0.00089 0.00000 -0.00243 -0.00281 2.10922 A18 2.01951 0.00075 0.00000 -0.00089 -0.00102 2.01848 A19 2.10946 0.00463 0.00000 -0.00424 -0.00448 2.10498 A20 2.06461 -0.00295 0.00000 -0.00273 -0.00289 2.06173 A21 2.06461 -0.00295 0.00000 -0.00273 -0.00289 2.06173 A22 2.08115 -0.00005 0.00000 -0.00153 -0.00107 2.08008 A23 2.11203 -0.00089 0.00000 -0.00243 -0.00281 2.10922 A24 2.01951 0.00075 0.00000 -0.00089 -0.00102 2.01848 A25 1.67018 0.00559 0.00000 0.04303 0.04277 1.71295 A26 1.72373 0.00184 0.00000 0.00355 0.00354 1.72727 A27 1.66979 -0.00726 0.00000 -0.03657 -0.03649 1.63331 A28 1.67018 0.00559 0.00000 0.04303 0.04277 1.71295 A29 1.66979 -0.00726 0.00000 -0.03657 -0.03649 1.63331 A30 1.72373 0.00184 0.00000 0.00355 0.00354 1.72727 D1 -3.07737 -0.00551 0.00000 -0.04562 -0.04568 -3.12305 D2 0.38561 -0.00046 0.00000 -0.01117 -0.01119 0.37442 D3 -0.34714 -0.00588 0.00000 -0.05929 -0.05930 -0.40644 D4 3.11585 -0.00084 0.00000 -0.02484 -0.02482 3.09103 D5 -1.39413 0.01107 0.00000 0.07693 0.07699 -1.31714 D6 3.07737 0.00551 0.00000 0.04561 0.04568 3.12305 D7 0.34714 0.00588 0.00000 0.05929 0.05930 0.40644 D8 1.42607 0.00602 0.00000 0.04248 0.04251 1.46857 D9 -0.38561 0.00046 0.00000 0.01116 0.01119 -0.37442 D10 -3.11585 0.00084 0.00000 0.02484 0.02482 -3.09103 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09812 -0.00034 0.00000 -0.00045 -0.00091 2.09721 D13 -2.14033 -0.00085 0.00000 -0.00888 -0.00924 -2.14957 D14 2.14033 0.00085 0.00000 0.00888 0.00924 2.14957 D15 -2.04474 0.00051 0.00000 0.00844 0.00833 -2.03641 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09812 0.00034 0.00000 0.00045 0.00091 -2.09721 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04474 -0.00051 0.00000 -0.00844 -0.00833 2.03641 D20 1.39413 -0.01107 0.00000 -0.07693 -0.07699 1.31714 D21 -1.42607 -0.00602 0.00000 -0.04248 -0.04251 -1.46857 D22 -0.34714 -0.00588 0.00000 -0.05929 -0.05930 -0.40644 D23 3.11585 -0.00084 0.00000 -0.02484 -0.02482 3.09103 D24 -3.07737 -0.00551 0.00000 -0.04561 -0.04568 -3.12305 D25 0.38561 -0.00046 0.00000 -0.01116 -0.01119 0.37442 D26 0.34714 0.00588 0.00000 0.05929 0.05930 0.40644 D27 3.07737 0.00551 0.00000 0.04562 0.04568 3.12305 D28 -3.11585 0.00084 0.00000 0.02484 0.02482 -3.09103 D29 -0.38561 0.00046 0.00000 0.01117 0.01119 -0.37442 D30 1.39413 -0.01107 0.00000 -0.07694 -0.07699 1.31714 D31 -1.42607 -0.00602 0.00000 -0.04249 -0.04251 -1.46857 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09812 0.00034 0.00000 0.00044 0.00091 -2.09721 D34 2.14033 0.00085 0.00000 0.00888 0.00924 2.14957 D35 -2.14033 -0.00085 0.00000 -0.00888 -0.00924 -2.14957 D36 2.04474 -0.00051 0.00000 -0.00843 -0.00833 2.03641 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09812 -0.00034 0.00000 -0.00044 -0.00091 2.09721 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04474 0.00051 0.00000 0.00843 0.00833 -2.03641 D41 -1.39413 0.01107 0.00000 0.07694 0.07699 -1.31714 D42 1.42607 0.00602 0.00000 0.04249 0.04251 1.46857 Item Value Threshold Converged? Maximum Force 0.011071 0.000450 NO RMS Force 0.004160 0.000300 NO Maximum Displacement 0.160590 0.001800 NO RMS Displacement 0.041307 0.001200 NO Predicted change in Energy=-6.936755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038652 -0.481394 0.148322 2 6 0 0.039214 0.286333 1.291652 3 6 0 1.196844 0.314517 2.041165 4 6 0 0.992134 -1.678786 3.012936 5 6 0 -0.201423 -2.056795 2.433970 6 6 0 -0.243362 -2.474697 1.120093 7 1 0 -0.931343 -0.493062 -0.446840 8 1 0 -0.880447 0.585311 1.766217 9 1 0 -1.116669 -1.714829 2.887577 10 1 0 0.649032 -2.863058 0.665264 11 1 0 -1.166793 -2.785681 0.670853 12 1 0 0.866079 -0.749623 -0.365074 13 1 0 1.267438 0.923401 2.921805 14 1 0 2.130607 0.064990 1.572247 15 1 0 1.913559 -2.048444 2.602585 16 1 0 1.031989 -1.369217 4.039499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379374 0.000000 3 C 2.396410 1.379374 0.000000 4 C 3.271434 2.780750 2.226994 0.000000 5 C 2.780750 2.617832 2.780750 1.379374 0.000000 6 C 2.226994 2.780750 3.271434 2.396410 1.379374 7 H 1.072964 2.138175 3.372170 4.132282 3.358141 8 H 2.112833 1.077207 2.112833 3.191708 2.808503 9 H 3.191708 2.808503 3.191708 2.112833 1.077207 10 H 2.532283 3.268471 3.505735 2.651751 2.121710 11 H 2.618296 3.358141 4.132282 3.372170 2.138175 12 H 1.074272 2.121710 2.651751 3.505735 3.268471 13 H 3.372170 2.138175 1.072964 2.618296 3.358141 14 H 2.651751 2.121710 1.074272 2.532283 3.268471 15 H 3.505735 3.268471 2.532283 1.074272 2.121710 16 H 4.132282 3.358141 2.618296 1.072964 2.138175 6 7 8 9 10 6 C 0.000000 7 H 2.618296 0.000000 8 H 3.191708 2.462336 0.000000 9 H 2.112833 3.556037 2.569804 0.000000 10 H 1.074272 3.057980 3.929713 3.061830 0.000000 11 H 1.072964 2.561401 3.556037 2.462336 1.817481 12 H 2.532283 1.817481 3.061830 3.929713 2.361209 13 H 4.132282 4.264831 2.462336 3.556037 4.451031 14 H 3.505735 3.709943 3.061830 3.929713 3.404577 15 H 2.651751 4.451031 3.929713 3.061830 2.452720 16 H 3.372170 4.974893 3.556037 2.462336 3.709943 11 12 13 14 15 11 H 0.000000 12 H 3.057980 0.000000 13 H 4.974893 3.709943 0.000000 14 H 4.451031 2.452720 1.817481 0.000000 15 H 3.709943 3.404577 3.057980 2.361209 0.000000 16 H 4.264831 4.451031 2.561401 3.057980 1.817481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.198205 1.113497 -0.196442 2 6 0 0.000000 1.308916 0.458378 3 6 0 1.198205 1.113497 -0.196442 4 6 0 1.198205 -1.113497 -0.196442 5 6 0 0.000000 -1.308916 0.458378 6 6 0 -1.198205 -1.113497 -0.196442 7 1 0 -2.132415 1.280701 0.304103 8 1 0 0.000000 1.284902 1.535317 9 1 0 0.000000 -1.284902 1.535317 10 1 0 -1.226360 -1.180605 -1.268246 11 1 0 -2.132415 -1.280701 0.304103 12 1 0 -1.226360 1.180605 -1.268246 13 1 0 2.132415 1.280701 0.304103 14 1 0 1.226360 1.180605 -1.268246 15 1 0 1.226360 -1.180605 -1.268246 16 1 0 2.132415 -1.280701 0.304103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202583 3.7522512 2.4123277 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 228.9523733444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.594903594 A.U. after 10 cycles Convg = 0.6104D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005116871 -0.003704630 0.007140285 2 6 0.012075747 0.008745096 -0.011559258 3 6 -0.006943405 -0.004881290 0.004341943 4 6 -0.005674518 0.007474127 -0.001681547 5 6 0.009505339 -0.016283499 0.000642638 6 6 -0.003847984 0.008650787 0.001116795 7 1 -0.000416786 -0.000707004 0.000832284 8 1 0.001997210 0.005204288 -0.003491942 9 1 0.000826949 -0.006190784 0.002063363 10 1 -0.000623800 -0.001173290 0.000331074 11 1 -0.000226635 0.001144528 -0.000070372 12 1 -0.000393631 0.001067913 -0.000761553 13 1 -0.000630949 -0.000844969 0.000504174 14 1 0.000070151 0.001366683 -0.000051015 15 1 -0.000160018 -0.000874520 0.001041612 16 1 -0.000440799 0.001006563 -0.000398481 ------------------------------------------------------------------- Cartesian Forces: Max 0.016283499 RMS 0.004947423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007708659 RMS 0.002884361 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 6 7 8 Eigenvalues --- 0.04345 0.01594 0.01715 0.02067 0.02789 Eigenvalues --- 0.03991 0.00618 0.05159 0.05654 0.05909 Eigenvalues --- 0.06345 0.06539 0.06953 0.07004 0.07177 Eigenvalues --- 0.07883 0.07946 0.07997 0.08053 0.08798 Eigenvalues --- 0.09095 0.09718 0.14656 0.14993 0.14998 Eigenvalues --- 0.15968 0.18458 0.33431 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36062 0.36367 0.39259 0.40075 0.41266 Eigenvalues --- 0.43432 0.529201000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00006 0.00000 0.00000 -0.00006 0.00000 R6 R7 R8 R9 R10 1 0.37952 0.00000 0.00000 -0.00006 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00006 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37952 0.03763 -0.05601 -0.04116 0.00000 A5 A6 A7 A8 A9 1 0.01521 -0.01521 -0.07354 -0.03763 0.05601 A10 A11 A12 A13 A14 1 -0.11867 0.05492 0.04116 -0.07354 0.05492 A15 A16 A17 A18 A19 1 -0.11867 0.05601 -0.03763 0.04116 0.00000 A20 A21 A22 A23 A24 1 -0.01521 0.01521 -0.05601 0.03763 -0.04116 A25 A26 A27 A28 A29 1 0.07354 0.11867 -0.05492 0.07354 -0.05492 A30 D1 D2 D3 D4 1 0.11867 0.24421 0.24723 0.07452 0.07754 D5 D6 D7 D8 D9 1 0.04060 0.24421 0.07452 0.04362 0.24723 D10 D11 D12 D13 D14 1 0.07754 0.00000 0.05690 0.09272 -0.09272 D15 D16 D17 D18 D19 1 -0.03582 0.00000 -0.05690 0.00000 0.03582 D20 D21 D22 D23 D24 1 -0.04060 -0.04362 -0.07452 -0.07754 -0.24421 D25 D26 D27 D28 D29 1 -0.24723 -0.07452 -0.24421 -0.07754 -0.24723 D30 D31 D32 D33 D34 1 0.04060 0.04362 0.00000 0.05690 0.09272 D35 D36 D37 D38 D39 1 -0.09272 -0.03582 0.00000 -0.05690 0.00000 D40 D41 D42 1 0.03582 -0.04060 -0.04362 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8326 Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.00006 0.00000 0.04345 2 R2 0.00418 0.00000 0.00000 0.01594 3 R3 0.00346 0.00000 -0.01301 0.01715 4 R4 -0.06558 -0.00006 0.00000 0.02067 5 R5 0.00000 0.00000 0.00904 0.02789 6 R6 0.57536 0.37952 0.00000 0.03991 7 R7 -0.00418 0.00000 0.00000 0.00618 8 R8 -0.00346 0.00000 0.00000 0.05159 9 R9 -0.06558 -0.00006 0.00000 0.05654 10 R10 -0.00346 0.00000 0.00000 0.05909 11 R11 -0.00418 0.00000 0.00000 0.06345 12 R12 0.06558 0.00006 -0.00373 0.06539 13 R13 0.00000 0.00000 0.00000 0.06953 14 R14 0.00346 0.00000 0.00000 0.07004 15 R15 0.00418 0.00000 -0.00599 0.07177 16 R16 -0.57536 -0.37952 0.00000 0.07883 17 A1 -0.03525 0.03763 0.00000 0.07946 18 A2 -0.01633 -0.05601 0.00000 0.07997 19 A3 -0.01561 -0.04116 0.00213 0.08053 20 A4 0.00000 0.00000 0.00000 0.08798 21 A5 -0.01185 0.01521 0.00000 0.09095 22 A6 0.01185 -0.01521 0.00278 0.09718 23 A7 -0.10789 -0.07354 0.00000 0.14656 24 A8 0.03525 -0.03763 0.00000 0.14993 25 A9 0.01633 0.05601 0.00000 0.14998 26 A10 -0.04220 -0.11867 -0.00652 0.15968 27 A11 -0.01116 0.05492 0.00000 0.18458 28 A12 0.01561 0.04116 0.00650 0.33431 29 A13 -0.10789 -0.07354 -0.00041 0.36028 30 A14 -0.01116 0.05492 0.00000 0.36030 31 A15 -0.04220 -0.11867 0.00000 0.36030 32 A16 0.01633 0.05601 0.00000 0.36030 33 A17 0.03525 -0.03763 0.00000 0.36057 34 A18 0.01561 0.04116 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01185 -0.01521 -0.00033 0.36062 37 A21 -0.01185 0.01521 0.00000 0.36367 38 A22 -0.01633 -0.05601 0.00000 0.39259 39 A23 -0.03525 0.03763 -0.00432 0.40075 40 A24 -0.01561 -0.04116 0.00000 0.41266 41 A25 0.10789 0.07354 0.00000 0.43432 42 A26 0.04220 0.11867 -0.01776 0.52920 43 A27 0.01116 -0.05492 0.000001000.00000 44 A28 0.10789 0.07354 0.000001000.00000 45 A29 0.01116 -0.05492 0.000001000.00000 46 A30 0.04220 0.11867 0.000001000.00000 47 D1 0.17058 0.24421 0.000001000.00000 48 D2 0.16823 0.24723 0.000001000.00000 49 D3 -0.01304 0.07452 0.000001000.00000 50 D4 -0.01539 0.07754 0.000001000.00000 51 D5 0.05956 0.04060 0.000001000.00000 52 D6 0.17058 0.24421 0.000001000.00000 53 D7 -0.01304 0.07452 0.000001000.00000 54 D8 0.05721 0.04362 0.000001000.00000 55 D9 0.16823 0.24723 0.000001000.00000 56 D10 -0.01539 0.07754 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00234 0.05690 0.000001000.00000 59 D13 0.00501 0.09272 0.000001000.00000 60 D14 -0.00501 -0.09272 0.000001000.00000 61 D15 -0.00736 -0.03582 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00234 -0.05690 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00736 0.03582 0.000001000.00000 66 D20 -0.05956 -0.04060 0.000001000.00000 67 D21 -0.05721 -0.04362 0.000001000.00000 68 D22 0.01304 -0.07452 0.000001000.00000 69 D23 0.01539 -0.07754 0.000001000.00000 70 D24 -0.17058 -0.24421 0.000001000.00000 71 D25 -0.16823 -0.24723 0.000001000.00000 72 D26 0.01304 -0.07452 0.000001000.00000 73 D27 -0.17058 -0.24421 0.000001000.00000 74 D28 0.01539 -0.07754 0.000001000.00000 75 D29 -0.16823 -0.24723 0.000001000.00000 76 D30 0.05956 0.04060 0.000001000.00000 77 D31 0.05721 0.04362 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00234 0.05690 0.000001000.00000 80 D34 0.00501 0.09272 0.000001000.00000 81 D35 -0.00501 -0.09272 0.000001000.00000 82 D36 -0.00736 -0.03582 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00234 -0.05690 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00736 0.03582 0.000001000.00000 87 D41 -0.05956 -0.04060 0.000001000.00000 88 D42 -0.05721 -0.04362 0.000001000.00000 RFO step: Lambda0=4.345419101D-02 Lambda=-1.01065187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03688986 RMS(Int)= 0.00092313 Iteration 2 RMS(Cart)= 0.00141022 RMS(Int)= 0.00020329 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00020329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60664 -0.00329 0.00000 0.00189 0.00189 2.60853 R2 2.02761 -0.00011 0.00000 0.00023 0.00023 2.02784 R3 2.03008 -0.00023 0.00000 -0.00038 -0.00038 2.02970 R4 2.60664 -0.00329 0.00000 0.00189 0.00189 2.60853 R5 2.03563 -0.00180 0.00000 0.00013 0.00013 2.03576 R6 4.20841 0.00349 0.00000 -0.09411 -0.09412 4.11429 R7 2.02761 -0.00011 0.00000 0.00023 0.00023 2.02784 R8 2.03008 -0.00023 0.00000 -0.00038 -0.00038 2.02970 R9 2.60664 -0.00329 0.00000 0.00189 0.00189 2.60853 R10 2.03008 -0.00023 0.00000 -0.00038 -0.00038 2.02970 R11 2.02761 -0.00011 0.00000 0.00023 0.00023 2.02784 R12 2.60664 -0.00329 0.00000 0.00189 0.00189 2.60853 R13 2.03563 -0.00180 0.00000 0.00013 0.00013 2.03576 R14 2.03008 -0.00023 0.00000 -0.00038 -0.00038 2.02970 R15 2.02761 -0.00011 0.00000 0.00023 0.00023 2.02784 R16 4.20841 0.00349 0.00000 -0.09412 -0.09412 4.11429 A1 2.10922 -0.00075 0.00000 -0.00407 -0.00458 2.10464 A2 2.08008 -0.00008 0.00000 -0.00320 -0.00302 2.07706 A3 2.01848 0.00031 0.00000 -0.00421 -0.00427 2.01421 A4 2.10498 0.00384 0.00000 -0.00176 -0.00201 2.10296 A5 2.06173 -0.00235 0.00000 -0.00299 -0.00302 2.05871 A6 2.06173 -0.00235 0.00000 -0.00299 -0.00302 2.05871 A7 1.71295 0.00355 0.00000 0.03967 0.03921 1.75216 A8 2.10922 -0.00075 0.00000 -0.00407 -0.00458 2.10464 A9 2.08008 -0.00008 0.00000 -0.00320 -0.00302 2.07706 A10 1.72727 0.00181 0.00000 0.00927 0.00938 1.73665 A11 1.63331 -0.00433 0.00000 -0.02303 -0.02287 1.61044 A12 2.01848 0.00031 0.00000 -0.00420 -0.00427 2.01421 A13 1.71295 0.00355 0.00000 0.03967 0.03921 1.75216 A14 1.63331 -0.00433 0.00000 -0.02303 -0.02287 1.61044 A15 1.72727 0.00181 0.00000 0.00927 0.00938 1.73665 A16 2.08008 -0.00008 0.00000 -0.00320 -0.00302 2.07706 A17 2.10922 -0.00075 0.00000 -0.00407 -0.00458 2.10464 A18 2.01848 0.00031 0.00000 -0.00420 -0.00427 2.01421 A19 2.10498 0.00384 0.00000 -0.00176 -0.00201 2.10296 A20 2.06173 -0.00235 0.00000 -0.00299 -0.00302 2.05871 A21 2.06173 -0.00235 0.00000 -0.00299 -0.00302 2.05871 A22 2.08008 -0.00008 0.00000 -0.00320 -0.00302 2.07706 A23 2.10922 -0.00075 0.00000 -0.00407 -0.00458 2.10464 A24 2.01848 0.00031 0.00000 -0.00421 -0.00427 2.01421 A25 1.71295 0.00355 0.00000 0.03967 0.03921 1.75216 A26 1.72727 0.00181 0.00000 0.00927 0.00938 1.73665 A27 1.63331 -0.00433 0.00000 -0.02303 -0.02287 1.61044 A28 1.71295 0.00355 0.00000 0.03967 0.03921 1.75216 A29 1.63331 -0.00433 0.00000 -0.02303 -0.02287 1.61044 A30 1.72727 0.00181 0.00000 0.00927 0.00938 1.73665 D1 -3.12305 -0.00342 0.00000 -0.03670 -0.03687 3.12326 D2 0.37442 -0.00018 0.00000 -0.01187 -0.01195 0.36246 D3 -0.40644 -0.00472 0.00000 -0.06843 -0.06841 -0.47486 D4 3.09103 -0.00148 0.00000 -0.04360 -0.04349 3.04753 D5 -1.31714 0.00771 0.00000 0.07279 0.07291 -1.24423 D6 3.12305 0.00342 0.00000 0.03671 0.03687 -3.12326 D7 0.40644 0.00472 0.00000 0.06843 0.06841 0.47486 D8 1.46857 0.00447 0.00000 0.04796 0.04799 1.51656 D9 -0.37442 0.00018 0.00000 0.01187 0.01195 -0.36246 D10 -3.09103 0.00148 0.00000 0.04360 0.04349 -3.04753 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09721 -0.00040 0.00000 -0.00175 -0.00206 2.09515 D13 -2.14957 -0.00071 0.00000 -0.00946 -0.00986 -2.15943 D14 2.14957 0.00071 0.00000 0.00946 0.00986 2.15943 D15 -2.03641 0.00031 0.00000 0.00771 0.00781 -2.02860 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09721 0.00040 0.00000 0.00175 0.00206 -2.09515 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03641 -0.00031 0.00000 -0.00771 -0.00781 2.02860 D20 1.31714 -0.00771 0.00000 -0.07279 -0.07291 1.24423 D21 -1.46857 -0.00447 0.00000 -0.04796 -0.04799 -1.51656 D22 -0.40644 -0.00472 0.00000 -0.06843 -0.06841 -0.47486 D23 3.09103 -0.00148 0.00000 -0.04360 -0.04349 3.04753 D24 -3.12305 -0.00342 0.00000 -0.03671 -0.03687 3.12326 D25 0.37442 -0.00018 0.00000 -0.01187 -0.01195 0.36246 D26 0.40644 0.00472 0.00000 0.06843 0.06841 0.47486 D27 3.12305 0.00342 0.00000 0.03670 0.03687 -3.12326 D28 -3.09103 0.00148 0.00000 0.04360 0.04349 -3.04753 D29 -0.37442 0.00018 0.00000 0.01187 0.01195 -0.36246 D30 1.31714 -0.00771 0.00000 -0.07279 -0.07291 1.24423 D31 -1.46857 -0.00447 0.00000 -0.04796 -0.04799 -1.51656 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09721 0.00040 0.00000 0.00175 0.00206 -2.09515 D34 2.14957 0.00071 0.00000 0.00946 0.00986 2.15943 D35 -2.14957 -0.00071 0.00000 -0.00946 -0.00986 -2.15943 D36 2.03641 -0.00031 0.00000 -0.00771 -0.00781 2.02860 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09721 -0.00040 0.00000 -0.00175 -0.00206 2.09515 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03641 0.00031 0.00000 0.00771 0.00781 -2.02860 D41 -1.31714 0.00771 0.00000 0.07279 0.07291 -1.24423 D42 1.46857 0.00447 0.00000 0.04796 0.04799 1.51656 Item Value Threshold Converged? Maximum Force 0.007709 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.164476 0.001800 NO RMS Displacement 0.036767 0.001200 NO Predicted change in Energy=-4.489934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044743 -0.502447 0.160924 2 6 0 0.052286 0.308339 1.273866 3 6 0 1.190937 0.293582 2.054048 4 6 0 0.990805 -1.655141 3.004087 5 6 0 -0.193619 -2.086094 2.441196 6 6 0 -0.244874 -2.451171 1.110962 7 1 0 -0.935737 -0.504561 -0.437103 8 1 0 -0.861102 0.664807 1.720163 9 1 0 -1.114427 -1.801866 2.922712 10 1 0 0.645579 -2.820917 0.637669 11 1 0 -1.168438 -2.770426 0.667548 12 1 0 0.853537 -0.795992 -0.349519 13 1 0 1.261388 0.910835 2.929004 14 1 0 2.127943 0.024985 1.602936 15 1 0 1.919986 -1.999939 2.590124 16 1 0 1.028686 -1.355030 4.033654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380373 0.000000 3 C 2.396766 1.380373 0.000000 4 C 3.237998 2.780240 2.177188 0.000000 5 C 2.780240 2.675152 2.780240 1.380373 0.000000 6 C 2.177188 2.780240 3.237998 2.396766 1.380373 7 H 1.073085 2.136448 3.371292 4.108185 3.366985 8 H 2.111907 1.077278 2.111907 3.234220 2.921109 9 H 3.234220 2.921109 3.234220 2.111907 1.077278 10 H 2.465589 3.247920 3.464629 2.660479 2.120596 11 H 2.581296 3.366985 4.108185 3.371292 2.136448 12 H 1.074070 2.120596 2.660479 3.464629 3.247920 13 H 3.371292 2.136448 1.073085 2.581296 3.366985 14 H 2.660479 2.120596 1.074070 2.465589 3.247920 15 H 3.464629 3.247920 2.465589 1.074070 2.120596 16 H 4.108185 3.366985 2.581296 1.073085 2.136448 6 7 8 9 10 6 C 0.000000 7 H 2.581296 0.000000 8 H 3.234220 2.454952 0.000000 9 H 2.111907 3.606007 2.755862 0.000000 10 H 1.074070 3.003531 3.948690 3.059004 0.000000 11 H 1.073085 2.531511 3.606007 2.454952 1.814966 12 H 2.465589 1.814966 3.059004 3.948690 2.262323 13 H 4.108185 4.261617 2.454952 3.606007 4.422150 14 H 3.464629 3.718644 3.059004 3.948690 3.350866 15 H 2.660479 4.422150 3.948690 3.059004 2.471882 16 H 3.371292 4.956806 3.606007 2.454952 3.718644 11 12 13 14 15 11 H 0.000000 12 H 3.003531 0.000000 13 H 4.956806 3.718644 0.000000 14 H 4.422150 2.471882 1.814966 0.000000 15 H 3.718644 3.350866 3.003531 2.262323 0.000000 16 H 4.261617 4.422150 2.531511 3.003531 1.814966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.198383 1.088594 -0.191317 2 6 0 0.000000 1.337576 0.446896 3 6 0 1.198383 1.088594 -0.191317 4 6 0 1.198383 -1.088594 -0.191317 5 6 0 0.000000 -1.337576 0.446896 6 6 0 -1.198383 -1.088594 -0.191317 7 1 0 -2.130808 1.265756 0.309391 8 1 0 0.000000 1.377931 1.523418 9 1 0 0.000000 -1.377931 1.523418 10 1 0 -1.235941 -1.131162 -1.263886 11 1 0 -2.130808 -1.265756 0.309391 12 1 0 -1.235941 1.131162 -1.263886 13 1 0 2.130808 1.265756 0.309391 14 1 0 1.235941 1.131162 -1.263886 15 1 0 1.235941 -1.131162 -1.263886 16 1 0 2.130808 -1.265756 0.309391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349176 3.7909852 2.4220252 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 229.4299992818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599375254 A.U. after 10 cycles Convg = 0.5429D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003989100 -0.002098475 0.004651219 2 6 0.008331253 0.004069389 -0.007149089 3 6 -0.004937996 -0.002709758 0.003197461 4 6 -0.004152143 0.004942260 -0.000533037 5 6 0.006947316 -0.009406286 -0.000579453 6 6 -0.003203246 0.005553543 0.000920721 7 1 -0.000261790 0.000013210 0.000290179 8 1 0.001817955 0.003705256 -0.002744619 9 1 0.000957345 -0.004674685 0.001340755 10 1 -0.000553031 -0.001757787 0.000509999 11 1 -0.000236260 0.000261793 0.000168991 12 1 -0.000213524 0.001548064 -0.001101663 13 1 -0.000363481 -0.000052300 0.000134383 14 1 0.000267080 0.001857671 -0.000365353 15 1 -0.000072427 -0.001448180 0.001246309 16 1 -0.000337951 0.000196283 0.000013195 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406286 RMS 0.003247846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004737496 RMS 0.001888315 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 Eigenvalues --- 0.00612 0.01525 0.01705 0.02080 0.02827 Eigenvalues --- 0.04084 0.04261 0.05261 0.05602 0.06059 Eigenvalues --- 0.06396 0.06455 0.06773 0.06910 0.07251 Eigenvalues --- 0.07936 0.08047 0.08115 0.08219 0.08643 Eigenvalues --- 0.09388 0.09921 0.14869 0.14880 0.15201 Eigenvalues --- 0.15961 0.18749 0.33330 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36063 0.36367 0.39269 0.40050 0.41308 Eigenvalues --- 0.43328 0.527701000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00345 0.00000 0.00000 -0.00345 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00345 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00345 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01297 0.01107 -0.00131 0.00000 A5 A6 A7 A8 A9 1 0.00483 -0.00483 -0.01091 0.01297 -0.01107 A10 A11 A12 A13 A14 1 -0.01110 0.01471 0.00131 0.01091 -0.01471 A15 A16 A17 A18 A19 1 0.01110 0.01107 -0.01297 -0.00131 0.00000 A20 A21 A22 A23 A24 1 0.00483 -0.00483 -0.01107 0.01297 0.00131 A25 A26 A27 A28 A29 1 0.01091 0.01110 -0.01471 -0.01091 0.01471 A30 D1 D2 D3 D4 1 -0.01110 -0.08186 -0.08084 -0.09001 -0.08898 D5 D6 D7 D8 D9 1 -0.09790 -0.08186 -0.09001 -0.09688 -0.08084 D10 D11 D12 D13 D14 1 -0.08898 0.20046 0.21005 0.20708 0.20708 D15 D16 D17 D18 D19 1 0.21666 0.21369 0.21005 0.21963 0.21666 D20 D21 D22 D23 D24 1 -0.09790 -0.09688 -0.09001 -0.08898 -0.08186 D25 D26 D27 D28 D29 1 -0.08084 -0.09001 -0.08186 -0.08898 -0.08084 D30 D31 D32 D33 D34 1 -0.09790 -0.09688 0.20046 0.21005 0.20708 D35 D36 D37 D38 D39 1 0.20708 0.21666 0.21369 0.21005 0.21963 D40 D41 D42 1 0.21666 -0.09790 -0.09688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.00345 0.00000 0.00612 2 R2 0.00418 0.00000 0.00000 0.01525 3 R3 0.00346 0.00000 -0.00847 0.01705 4 R4 -0.06530 -0.00345 0.00000 0.02080 5 R5 0.00000 0.00000 0.00544 0.02827 6 R6 0.57659 0.00000 0.00000 0.04084 7 R7 -0.00418 0.00000 0.00000 0.04261 8 R8 -0.00346 0.00000 0.00000 0.05261 9 R9 -0.06530 0.00345 0.00000 0.05602 10 R10 -0.00346 0.00000 0.00000 0.06059 11 R11 -0.00418 0.00000 0.00000 0.06396 12 R12 0.06530 -0.00345 -0.00040 0.06455 13 R13 0.00000 0.00000 0.00000 0.06773 14 R14 0.00346 0.00000 0.00000 0.06910 15 R15 0.00418 0.00000 -0.00294 0.07251 16 R16 -0.57659 0.00000 0.00000 0.07936 17 A1 -0.03906 -0.01297 0.00000 0.08047 18 A2 -0.01724 0.01107 0.00000 0.08115 19 A3 -0.01611 -0.00131 0.00153 0.08219 20 A4 0.00000 0.00000 0.00000 0.08643 21 A5 -0.01119 0.00483 0.00000 0.09388 22 A6 0.01119 -0.00483 0.00188 0.09921 23 A7 -0.10777 -0.01091 0.00000 0.14869 24 A8 0.03906 0.01297 0.00000 0.14880 25 A9 0.01724 -0.01107 0.00000 0.15201 26 A10 -0.04316 -0.01110 -0.00372 0.15961 27 A11 -0.01090 0.01471 0.00000 0.18749 28 A12 0.01611 0.00131 0.00498 0.33330 29 A13 -0.10777 0.01091 -0.00014 0.36028 30 A14 -0.01090 -0.01471 0.00000 0.36030 31 A15 -0.04316 0.01110 0.00000 0.36030 32 A16 0.01724 0.01107 0.00000 0.36030 33 A17 0.03906 -0.01297 0.00000 0.36057 34 A18 0.01611 -0.00131 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01119 0.00483 0.00000 0.36063 37 A21 -0.01119 -0.00483 0.00000 0.36367 38 A22 -0.01724 -0.01107 0.00000 0.39269 39 A23 -0.03906 0.01297 -0.00407 0.40050 40 A24 -0.01611 0.00131 0.00000 0.41308 41 A25 0.10777 0.01091 0.00000 0.43328 42 A26 0.04316 0.01110 -0.01194 0.52770 43 A27 0.01090 -0.01471 0.000001000.00000 44 A28 0.10777 -0.01091 0.000001000.00000 45 A29 0.01090 0.01471 0.000001000.00000 46 A30 0.04316 -0.01110 0.000001000.00000 47 D1 0.16939 -0.08186 0.000001000.00000 48 D2 0.16701 -0.08084 0.000001000.00000 49 D3 -0.01319 -0.09001 0.000001000.00000 50 D4 -0.01557 -0.08898 0.000001000.00000 51 D5 0.05835 -0.09790 0.000001000.00000 52 D6 0.16939 -0.08186 0.000001000.00000 53 D7 -0.01319 -0.09001 0.000001000.00000 54 D8 0.05598 -0.09688 0.000001000.00000 55 D9 0.16701 -0.08084 0.000001000.00000 56 D10 -0.01557 -0.08898 0.000001000.00000 57 D11 0.00000 0.20046 0.000001000.00000 58 D12 -0.00120 0.21005 0.000001000.00000 59 D13 0.00755 0.20708 0.000001000.00000 60 D14 -0.00755 0.20708 0.000001000.00000 61 D15 -0.00875 0.21666 0.000001000.00000 62 D16 0.00000 0.21369 0.000001000.00000 63 D17 0.00120 0.21005 0.000001000.00000 64 D18 0.00000 0.21963 0.000001000.00000 65 D19 0.00875 0.21666 0.000001000.00000 66 D20 -0.05835 -0.09790 0.000001000.00000 67 D21 -0.05598 -0.09688 0.000001000.00000 68 D22 0.01319 -0.09001 0.000001000.00000 69 D23 0.01557 -0.08898 0.000001000.00000 70 D24 -0.16939 -0.08186 0.000001000.00000 71 D25 -0.16701 -0.08084 0.000001000.00000 72 D26 0.01319 -0.09001 0.000001000.00000 73 D27 -0.16939 -0.08186 0.000001000.00000 74 D28 0.01557 -0.08898 0.000001000.00000 75 D29 -0.16701 -0.08084 0.000001000.00000 76 D30 0.05835 -0.09790 0.000001000.00000 77 D31 0.05598 -0.09688 0.000001000.00000 78 D32 0.00000 0.20046 0.000001000.00000 79 D33 -0.00120 0.21005 0.000001000.00000 80 D34 0.00755 0.20708 0.000001000.00000 81 D35 -0.00755 0.20708 0.000001000.00000 82 D36 -0.00875 0.21666 0.000001000.00000 83 D37 0.00000 0.21369 0.000001000.00000 84 D38 0.00120 0.21005 0.000001000.00000 85 D39 0.00000 0.21963 0.000001000.00000 86 D40 0.00875 0.21666 0.000001000.00000 87 D41 -0.05835 -0.09790 0.000001000.00000 88 D42 -0.05598 -0.09688 0.000001000.00000 RFO step: Lambda0=6.117989409D-03 Lambda=-4.81495586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.03159005 RMS(Int)= 0.00080427 Iteration 2 RMS(Cart)= 0.00118241 RMS(Int)= 0.00022011 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00022011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60853 -0.00183 0.00000 0.00275 0.00286 2.61138 R2 2.02784 0.00006 0.00000 0.00069 0.00069 2.02853 R3 2.02970 -0.00008 0.00000 -0.00005 -0.00079 2.02891 R4 2.60853 -0.00183 0.00000 0.00277 0.00286 2.61138 R5 2.03576 -0.00145 0.00000 0.00003 0.00003 2.03579 R6 4.11429 0.00354 0.00000 -0.07883 -0.07894 4.03535 R7 2.02784 0.00006 0.00000 0.00069 0.00069 2.02853 R8 2.02970 -0.00008 0.00000 -0.00005 -0.00079 2.02891 R9 2.60853 -0.00183 0.00000 0.00275 0.00286 2.61138 R10 2.02970 -0.00008 0.00000 -0.00005 -0.00079 2.02891 R11 2.02784 0.00006 0.00000 0.00069 0.00069 2.02853 R12 2.60853 -0.00183 0.00000 0.00277 0.00286 2.61138 R13 2.03576 -0.00145 0.00000 0.00003 0.00003 2.03579 R14 2.02970 -0.00008 0.00000 -0.00005 -0.00079 2.02891 R15 2.02784 0.00006 0.00000 0.00069 0.00069 2.02853 R16 4.11429 0.00354 0.00000 -0.07883 -0.07894 4.03535 A1 2.10464 -0.00061 0.00000 -0.00680 -0.00734 2.09730 A2 2.07706 -0.00013 0.00000 -0.00467 -0.00441 2.07264 A3 2.01421 0.00007 0.00000 -0.00710 -0.00793 2.00628 A4 2.10296 0.00313 0.00000 0.00020 -0.00034 2.10262 A5 2.05871 -0.00180 0.00000 -0.00258 -0.00237 2.05633 A6 2.05871 -0.00180 0.00000 -0.00256 -0.00237 2.05633 A7 1.75216 0.00184 0.00000 0.03437 0.03386 1.78602 A8 2.10464 -0.00061 0.00000 -0.00685 -0.00734 2.09730 A9 2.07706 -0.00013 0.00000 -0.00463 -0.00441 2.07264 A10 1.73665 0.00156 0.00000 0.01268 0.01299 1.74964 A11 1.61044 -0.00197 0.00000 -0.00644 -0.00600 1.60444 A12 2.01421 0.00007 0.00000 -0.00710 -0.00793 2.00628 A13 1.75216 0.00184 0.00000 0.03432 0.03386 1.78602 A14 1.61044 -0.00197 0.00000 -0.00638 -0.00600 1.60444 A15 1.73665 0.00156 0.00000 0.01263 0.01299 1.74964 A16 2.07706 -0.00013 0.00000 -0.00467 -0.00441 2.07264 A17 2.10464 -0.00061 0.00000 -0.00680 -0.00734 2.09730 A18 2.01421 0.00007 0.00000 -0.00710 -0.00793 2.00628 A19 2.10296 0.00313 0.00000 0.00020 -0.00034 2.10262 A20 2.05871 -0.00180 0.00000 -0.00258 -0.00237 2.05633 A21 2.05871 -0.00180 0.00000 -0.00256 -0.00237 2.05633 A22 2.07706 -0.00013 0.00000 -0.00463 -0.00441 2.07264 A23 2.10464 -0.00061 0.00000 -0.00685 -0.00734 2.09730 A24 2.01421 0.00007 0.00000 -0.00710 -0.00793 2.00628 A25 1.75216 0.00184 0.00000 0.03432 0.03386 1.78602 A26 1.73665 0.00156 0.00000 0.01263 0.01299 1.74964 A27 1.61044 -0.00197 0.00000 -0.00638 -0.00600 1.60444 A28 1.75216 0.00184 0.00000 0.03437 0.03386 1.78602 A29 1.61044 -0.00197 0.00000 -0.00644 -0.00600 1.60444 A30 1.73665 0.00156 0.00000 0.01268 0.01299 1.74964 D1 3.12326 -0.00182 0.00000 -0.02929 -0.02946 3.09380 D2 0.36246 -0.00003 0.00000 -0.01437 -0.01448 0.34798 D3 -0.47486 -0.00347 0.00000 -0.07688 -0.07729 -0.55215 D4 3.04753 -0.00167 0.00000 -0.06196 -0.06232 2.98522 D5 -1.24423 0.00474 0.00000 0.06585 0.06568 -1.17855 D6 -3.12326 0.00182 0.00000 0.02964 0.02946 -3.09380 D7 0.47486 0.00347 0.00000 0.07726 0.07729 0.55215 D8 1.51656 0.00294 0.00000 0.05092 0.05070 1.56727 D9 -0.36246 0.00003 0.00000 0.01470 0.01448 -0.34798 D10 -3.04753 0.00167 0.00000 0.06233 0.06232 -2.98522 D11 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D12 2.09515 -0.00032 0.00000 -0.00151 -0.00071 2.09444 D13 -2.15943 -0.00046 0.00000 -0.00847 -0.00846 -2.16789 D14 2.15943 0.00046 0.00000 0.00761 0.00846 2.16789 D15 -2.02860 0.00014 0.00000 0.00652 0.00774 -2.02085 D16 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D17 -2.09515 0.00032 0.00000 0.00063 0.00071 -2.09444 D18 0.00000 0.00000 0.00000 -0.00046 0.00000 0.00000 D19 2.02860 -0.00014 0.00000 -0.00742 -0.00774 2.02085 D20 1.24423 -0.00474 0.00000 -0.06544 -0.06568 1.17855 D21 -1.51656 -0.00294 0.00000 -0.05052 -0.05070 -1.56727 D22 -0.47486 -0.00347 0.00000 -0.07688 -0.07729 -0.55215 D23 3.04753 -0.00167 0.00000 -0.06196 -0.06232 2.98522 D24 3.12326 -0.00182 0.00000 -0.02929 -0.02946 3.09380 D25 0.36246 -0.00003 0.00000 -0.01437 -0.01448 0.34798 D26 0.47486 0.00347 0.00000 0.07726 0.07729 0.55215 D27 -3.12326 0.00182 0.00000 0.02964 0.02946 -3.09380 D28 -3.04753 0.00167 0.00000 0.06233 0.06232 -2.98522 D29 -0.36246 0.00003 0.00000 0.01470 0.01448 -0.34798 D30 1.24423 -0.00474 0.00000 -0.06544 -0.06568 1.17855 D31 -1.51656 -0.00294 0.00000 -0.05052 -0.05070 -1.56727 D32 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D33 -2.09515 0.00032 0.00000 0.00063 0.00071 -2.09444 D34 2.15943 0.00046 0.00000 0.00761 0.00846 2.16789 D35 -2.15943 -0.00046 0.00000 -0.00847 -0.00846 -2.16789 D36 2.02860 -0.00014 0.00000 -0.00742 -0.00774 2.02085 D37 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D38 2.09515 -0.00032 0.00000 -0.00151 -0.00071 2.09444 D39 0.00000 0.00000 0.00000 -0.00046 0.00000 0.00000 D40 -2.02860 0.00014 0.00000 0.00652 0.00774 -2.02085 D41 -1.24423 0.00474 0.00000 0.06585 0.06568 -1.17855 D42 1.51656 0.00294 0.00000 0.05092 0.05070 1.56727 Item Value Threshold Converged? Maximum Force 0.004737 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.161176 0.001800 NO RMS Displacement 0.031477 0.001200 NO Predicted change in Energy=-2.413478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050870 -0.520286 0.170910 2 6 0 0.067139 0.326563 1.256508 3 6 0 1.186044 0.276538 2.065924 4 6 0 0.989752 -1.634794 2.997733 5 6 0 -0.183409 -2.113072 2.445875 6 6 0 -0.247161 -2.431619 1.102719 7 1 0 -0.941165 -0.507823 -0.428683 8 1 0 -0.836753 0.738802 1.673157 9 1 0 -1.106436 -1.887157 2.953359 10 1 0 0.636604 -2.799677 0.616693 11 1 0 -1.172563 -2.760991 0.669777 12 1 0 0.839535 -0.823692 -0.346636 13 1 0 1.253105 0.905734 2.933051 14 1 0 2.128523 0.006679 1.628159 15 1 0 1.925591 -1.969306 2.591488 16 1 0 1.021707 -1.347434 4.031511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381885 0.000000 3 C 2.399159 1.381885 0.000000 4 C 3.211846 2.780288 2.135413 0.000000 5 C 2.780288 2.725654 2.780288 1.381885 0.000000 6 C 2.135413 2.780288 3.211846 2.399159 1.381885 7 H 1.073449 2.133717 3.370951 4.091313 3.378477 8 H 2.111791 1.077292 2.111791 3.274841 3.026077 9 H 3.274841 3.026077 3.274841 2.111791 1.077292 10 H 2.422182 3.241455 3.444598 2.674139 2.118904 11 H 2.554960 3.378477 4.091313 3.370951 2.133717 12 H 1.073652 2.118904 2.674139 3.444598 3.241455 13 H 3.370951 2.133717 1.073449 2.554960 3.378477 14 H 2.674139 2.118904 1.073652 2.422182 3.241455 15 H 3.444598 3.241455 2.422182 1.073652 2.118904 16 H 4.091313 3.378477 2.554960 1.073449 2.133717 6 7 8 9 10 6 C 0.000000 7 H 2.554960 0.000000 8 H 3.274841 2.445957 0.000000 9 H 2.111791 3.656240 2.933822 0.000000 10 H 1.073652 2.972333 3.975893 3.054651 0.000000 11 H 1.073449 2.517325 3.656240 2.445957 1.810359 12 H 2.422182 1.810359 3.054651 3.975893 2.207646 13 H 4.091313 4.256081 2.445957 3.656240 4.413124 14 H 3.444598 3.730723 3.054651 3.975893 3.335344 15 H 2.674139 4.413124 3.975893 3.054651 2.500164 16 H 3.370951 4.944810 3.656240 2.445957 3.730723 11 12 13 14 15 11 H 0.000000 12 H 2.972333 0.000000 13 H 4.944810 3.730723 0.000000 14 H 4.413124 2.500164 1.810359 0.000000 15 H 3.730723 3.335344 2.972333 2.207646 0.000000 16 H 4.256081 4.413124 2.517325 2.972333 1.810359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.199580 1.067707 0.185700 2 6 0 0.000000 1.362827 -0.433588 3 6 0 -1.199580 1.067707 0.185700 4 6 0 -1.199580 -1.067707 0.185700 5 6 0 0.000000 -1.362827 -0.433588 6 6 0 1.199580 -1.067707 0.185700 7 1 0 2.128040 1.258663 -0.318075 8 1 0 0.000000 1.466911 -1.505840 9 1 0 0.000000 -1.466911 -1.505840 10 1 0 1.250082 -1.103823 1.257556 11 1 0 2.128040 -1.258663 -0.318075 12 1 0 1.250082 1.103823 1.257556 13 1 0 -2.128040 1.258663 -0.318075 14 1 0 -1.250082 1.103823 1.257556 15 1 0 -1.250082 -1.103823 1.257556 16 1 0 -2.128040 -1.258663 -0.318075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5471651 3.8157664 2.4232065 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 229.6983521556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601820106 A.U. after 12 cycles Convg = 0.2529D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002799349 0.000425830 0.001840948 2 6 0.004601892 0.000674872 -0.003287519 3 6 -0.002956384 0.000324667 0.001600361 4 6 -0.002831463 0.001541047 0.001007354 5 6 0.004149339 -0.003731730 -0.001139221 6 6 -0.002674428 0.001642210 0.001247940 7 1 -0.000230889 0.000290078 0.000042207 8 1 0.001433485 0.001905461 -0.001736881 9 1 0.000956375 -0.002740254 0.000527990 10 1 0.000011327 -0.001359073 0.000179847 11 1 -0.000271334 -0.000103746 0.000234203 12 1 0.000249202 0.000957165 -0.000949361 13 1 -0.000241863 0.000283008 0.000025394 14 1 0.000562137 0.001158758 -0.000469929 15 1 0.000324262 -0.001157479 0.000659279 16 1 -0.000282308 -0.000110815 0.000217390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004601892 RMS 0.001683179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003362797 RMS 0.001129573 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 8 9 10 Eigenvalues --- 0.00607 0.01462 0.01696 0.02086 0.02880 Eigenvalues --- 0.04166 0.04177 0.05313 0.05560 0.06222 Eigenvalues --- 0.06240 0.06454 0.06633 0.06898 0.07260 Eigenvalues --- 0.07921 0.08138 0.08211 0.08363 0.08620 Eigenvalues --- 0.09674 0.10113 0.14792 0.14816 0.15683 Eigenvalues --- 0.15996 0.19013 0.33201 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36063 0.36367 0.39291 0.39990 0.41369 Eigenvalues --- 0.43223 0.525651000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00329 0.00000 0.00000 -0.00329 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00329 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00329 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01213 0.01033 -0.00131 0.00000 A5 A6 A7 A8 A9 1 0.00503 -0.00503 -0.01008 0.01213 -0.01033 A10 A11 A12 A13 A14 1 -0.01070 0.01437 0.00131 0.01008 -0.01437 A15 A16 A17 A18 A19 1 0.01070 0.01033 -0.01213 -0.00131 0.00000 A20 A21 A22 A23 A24 1 0.00503 -0.00503 -0.01033 0.01213 0.00131 A25 A26 A27 A28 A29 1 0.01008 0.01070 -0.01437 -0.01008 0.01437 A30 D1 D2 D3 D4 1 -0.01070 -0.08270 -0.08159 -0.08980 -0.08869 D5 D6 D7 D8 D9 1 -0.09762 -0.08270 -0.08980 -0.09651 -0.08159 D10 D11 D12 D13 D14 1 -0.08869 0.20209 0.21055 0.20743 0.20743 D15 D16 D17 D18 D19 1 0.21590 0.21278 0.21055 0.21902 0.21590 D20 D21 D22 D23 D24 1 -0.09762 -0.09651 -0.08980 -0.08869 -0.08270 D25 D26 D27 D28 D29 1 -0.08159 -0.08980 -0.08270 -0.08869 -0.08159 D30 D31 D32 D33 D34 1 -0.09762 -0.09651 0.20209 0.21055 0.20743 D35 D36 D37 D38 D39 1 0.20743 0.21590 0.21278 0.21055 0.21902 D40 D41 D42 1 0.21590 -0.09762 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06497 0.00329 0.00000 0.00607 2 R2 0.00418 0.00000 0.00000 0.01462 3 R3 0.00346 0.00000 -0.00405 0.01696 4 R4 -0.06497 -0.00329 0.00000 0.02086 5 R5 0.00000 0.00000 0.00229 0.02880 6 R6 0.57785 0.00000 0.00000 0.04166 7 R7 -0.00418 0.00000 0.00000 0.04177 8 R8 -0.00346 0.00000 0.00000 0.05313 9 R9 -0.06497 0.00329 0.00000 0.05560 10 R10 -0.00346 0.00000 0.00000 0.06222 11 R11 -0.00418 0.00000 0.00038 0.06240 12 R12 0.06497 -0.00329 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06633 14 R14 0.00346 0.00000 0.00000 0.06898 15 R15 0.00418 0.00000 0.00065 0.07260 16 R16 -0.57785 0.00000 0.00000 0.07921 17 A1 -0.04324 -0.01213 0.00000 0.08138 18 A2 -0.01952 0.01033 0.00000 0.08211 19 A3 -0.01759 -0.00131 0.00027 0.08363 20 A4 0.00000 0.00000 0.00000 0.08620 21 A5 -0.01049 0.00503 0.00000 0.09674 22 A6 0.01049 -0.00503 0.00115 0.10113 23 A7 -0.10781 -0.01008 0.00000 0.14792 24 A8 0.04324 0.01213 0.00000 0.14816 25 A9 0.01952 -0.01033 0.00000 0.15683 26 A10 -0.04435 -0.01070 -0.00136 0.15996 27 A11 -0.01058 0.01437 0.00000 0.19013 28 A12 0.01759 0.00131 0.00388 0.33201 29 A13 -0.10781 0.01008 0.00076 0.36029 30 A14 -0.01058 -0.01437 0.00000 0.36030 31 A15 -0.04435 0.01070 0.00000 0.36030 32 A16 0.01952 0.01033 0.00000 0.36030 33 A17 0.04324 -0.01213 0.00000 0.36057 34 A18 0.01759 -0.00131 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.01049 0.00503 0.00028 0.36063 37 A21 -0.01049 -0.00503 0.00000 0.36367 38 A22 -0.01952 -0.01033 0.00000 0.39291 39 A23 -0.04324 0.01213 -0.00374 0.39990 40 A24 -0.01759 0.00131 0.00000 0.41369 41 A25 0.10781 0.01008 0.00000 0.43223 42 A26 0.04435 0.01070 -0.00755 0.52565 43 A27 0.01058 -0.01437 0.000001000.00000 44 A28 0.10781 -0.01008 0.000001000.00000 45 A29 0.01058 0.01437 0.000001000.00000 46 A30 0.04435 -0.01070 0.000001000.00000 47 D1 0.16784 -0.08270 0.000001000.00000 48 D2 0.16553 -0.08159 0.000001000.00000 49 D3 -0.01321 -0.08980 0.000001000.00000 50 D4 -0.01552 -0.08869 0.000001000.00000 51 D5 0.05697 -0.09762 0.000001000.00000 52 D6 0.16784 -0.08270 0.000001000.00000 53 D7 -0.01321 -0.08980 0.000001000.00000 54 D8 0.05466 -0.09651 0.000001000.00000 55 D9 0.16553 -0.08159 0.000001000.00000 56 D10 -0.01552 -0.08869 0.000001000.00000 57 D11 0.00000 0.20209 0.000001000.00000 58 D12 -0.00044 0.21055 0.000001000.00000 59 D13 0.00974 0.20743 0.000001000.00000 60 D14 -0.00974 0.20743 0.000001000.00000 61 D15 -0.01018 0.21590 0.000001000.00000 62 D16 0.00000 0.21278 0.000001000.00000 63 D17 0.00044 0.21055 0.000001000.00000 64 D18 0.00000 0.21902 0.000001000.00000 65 D19 0.01018 0.21590 0.000001000.00000 66 D20 -0.05697 -0.09762 0.000001000.00000 67 D21 -0.05466 -0.09651 0.000001000.00000 68 D22 0.01321 -0.08980 0.000001000.00000 69 D23 0.01552 -0.08869 0.000001000.00000 70 D24 -0.16784 -0.08270 0.000001000.00000 71 D25 -0.16553 -0.08159 0.000001000.00000 72 D26 0.01321 -0.08980 0.000001000.00000 73 D27 -0.16784 -0.08270 0.000001000.00000 74 D28 0.01552 -0.08869 0.000001000.00000 75 D29 -0.16553 -0.08159 0.000001000.00000 76 D30 0.05697 -0.09762 0.000001000.00000 77 D31 0.05466 -0.09651 0.000001000.00000 78 D32 0.00000 0.20209 0.000001000.00000 79 D33 -0.00044 0.21055 0.000001000.00000 80 D34 0.00974 0.20743 0.000001000.00000 81 D35 -0.00974 0.20743 0.000001000.00000 82 D36 -0.01018 0.21590 0.000001000.00000 83 D37 0.00000 0.21278 0.000001000.00000 84 D38 0.00044 0.21055 0.000001000.00000 85 D39 0.00000 0.21902 0.000001000.00000 86 D40 0.01018 0.21590 0.000001000.00000 87 D41 -0.05697 -0.09762 0.000001000.00000 88 D42 -0.05466 -0.09651 0.000001000.00000 RFO step: Lambda0=6.068178929D-03 Lambda=-1.29761503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02315522 RMS(Int)= 0.00045128 Iteration 2 RMS(Cart)= 0.00060298 RMS(Int)= 0.00015301 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 -0.00080 0.00000 0.00305 0.00320 2.61458 R2 2.02853 0.00017 0.00000 0.00117 0.00117 2.02970 R3 2.02891 0.00039 0.00000 0.00153 0.00044 2.02935 R4 2.61138 -0.00080 0.00000 0.00307 0.00320 2.61458 R5 2.03579 -0.00115 0.00000 -0.00058 -0.00058 2.03520 R6 4.03535 0.00336 0.00000 -0.04698 -0.04713 3.98822 R7 2.02853 0.00017 0.00000 0.00117 0.00117 2.02970 R8 2.02891 0.00039 0.00000 0.00153 0.00044 2.02935 R9 2.61138 -0.00080 0.00000 0.00305 0.00320 2.61458 R10 2.02891 0.00039 0.00000 0.00153 0.00044 2.02935 R11 2.02853 0.00017 0.00000 0.00117 0.00117 2.02970 R12 2.61138 -0.00080 0.00000 0.00307 0.00320 2.61458 R13 2.03579 -0.00115 0.00000 -0.00058 -0.00058 2.03520 R14 2.02891 0.00039 0.00000 0.00153 0.00044 2.02935 R15 2.02853 0.00017 0.00000 0.00117 0.00117 2.02970 R16 4.03535 0.00336 0.00000 -0.04698 -0.04713 3.98822 A1 2.09730 -0.00040 0.00000 -0.00762 -0.00787 2.08943 A2 2.07264 -0.00009 0.00000 -0.00376 -0.00334 2.06930 A3 2.00628 0.00001 0.00000 -0.00681 -0.00798 1.99830 A4 2.10262 0.00273 0.00000 0.00551 0.00491 2.10753 A5 2.05633 -0.00143 0.00000 -0.00308 -0.00277 2.05356 A6 2.05633 -0.00143 0.00000 -0.00305 -0.00277 2.05356 A7 1.78602 0.00050 0.00000 0.02162 0.02124 1.80726 A8 2.09730 -0.00040 0.00000 -0.00770 -0.00787 2.08943 A9 2.07264 -0.00009 0.00000 -0.00370 -0.00334 2.06930 A10 1.74964 0.00111 0.00000 0.01094 0.01130 1.76093 A11 1.60444 -0.00064 0.00000 0.00423 0.00471 1.60915 A12 2.00628 0.00001 0.00000 -0.00682 -0.00798 1.99830 A13 1.78602 0.00050 0.00000 0.02156 0.02124 1.80726 A14 1.60444 -0.00064 0.00000 0.00432 0.00471 1.60915 A15 1.74964 0.00111 0.00000 0.01088 0.01130 1.76093 A16 2.07264 -0.00009 0.00000 -0.00376 -0.00334 2.06930 A17 2.09730 -0.00040 0.00000 -0.00762 -0.00787 2.08943 A18 2.00628 0.00001 0.00000 -0.00681 -0.00798 1.99830 A19 2.10262 0.00273 0.00000 0.00551 0.00491 2.10753 A20 2.05633 -0.00143 0.00000 -0.00308 -0.00277 2.05356 A21 2.05633 -0.00143 0.00000 -0.00305 -0.00277 2.05356 A22 2.07264 -0.00009 0.00000 -0.00370 -0.00334 2.06930 A23 2.09730 -0.00040 0.00000 -0.00770 -0.00787 2.08943 A24 2.00628 0.00001 0.00000 -0.00682 -0.00798 1.99830 A25 1.78602 0.00050 0.00000 0.02156 0.02124 1.80726 A26 1.74964 0.00111 0.00000 0.01088 0.01130 1.76093 A27 1.60444 -0.00064 0.00000 0.00432 0.00471 1.60915 A28 1.78602 0.00050 0.00000 0.02162 0.02124 1.80726 A29 1.60444 -0.00064 0.00000 0.00423 0.00471 1.60915 A30 1.74964 0.00111 0.00000 0.01094 0.01130 1.76093 D1 3.09380 -0.00076 0.00000 -0.02004 -0.02008 3.07372 D2 0.34798 -0.00004 0.00000 -0.01757 -0.01764 0.33034 D3 -0.55215 -0.00182 0.00000 -0.06183 -0.06248 -0.61463 D4 2.98522 -0.00110 0.00000 -0.05936 -0.06004 2.92518 D5 -1.17855 0.00231 0.00000 0.04576 0.04537 -1.13318 D6 -3.09380 0.00076 0.00000 0.02056 0.02008 -3.07372 D7 0.55215 0.00182 0.00000 0.06239 0.06248 0.61463 D8 1.56727 0.00159 0.00000 0.04328 0.04294 1.61020 D9 -0.34798 0.00004 0.00000 0.01808 0.01764 -0.33034 D10 -2.98522 0.00110 0.00000 0.05992 0.06004 -2.92518 D11 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D12 2.09444 -0.00019 0.00000 0.00020 0.00158 2.09602 D13 -2.16789 -0.00018 0.00000 -0.00448 -0.00409 -2.17198 D14 2.16789 0.00018 0.00000 0.00318 0.00409 2.17198 D15 -2.02085 -0.00001 0.00000 0.00401 0.00567 -2.01518 D16 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D17 -2.09444 0.00019 0.00000 -0.00152 -0.00158 -2.09602 D18 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D19 2.02085 0.00001 0.00000 -0.00536 -0.00567 2.01518 D20 1.17855 -0.00231 0.00000 -0.04515 -0.04537 1.13318 D21 -1.56727 -0.00159 0.00000 -0.04268 -0.04294 -1.61020 D22 -0.55215 -0.00182 0.00000 -0.06183 -0.06248 -0.61463 D23 2.98522 -0.00110 0.00000 -0.05936 -0.06004 2.92518 D24 3.09380 -0.00076 0.00000 -0.02004 -0.02008 3.07372 D25 0.34798 -0.00004 0.00000 -0.01757 -0.01764 0.33034 D26 0.55215 0.00182 0.00000 0.06239 0.06248 0.61463 D27 -3.09380 0.00076 0.00000 0.02056 0.02008 -3.07372 D28 -2.98522 0.00110 0.00000 0.05992 0.06004 -2.92518 D29 -0.34798 0.00004 0.00000 0.01808 0.01764 -0.33034 D30 1.17855 -0.00231 0.00000 -0.04515 -0.04537 1.13318 D31 -1.56727 -0.00159 0.00000 -0.04268 -0.04294 -1.61020 D32 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D33 -2.09444 0.00019 0.00000 -0.00152 -0.00158 -2.09602 D34 2.16789 0.00018 0.00000 0.00318 0.00409 2.17198 D35 -2.16789 -0.00018 0.00000 -0.00448 -0.00409 -2.17198 D36 2.02085 0.00001 0.00000 -0.00536 -0.00567 2.01518 D37 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D38 2.09444 -0.00019 0.00000 0.00020 0.00158 2.09602 D39 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D40 -2.02085 -0.00001 0.00000 0.00401 0.00567 -2.01518 D41 -1.17855 0.00231 0.00000 0.04576 0.04537 -1.13318 D42 1.56727 0.00159 0.00000 0.04328 0.04294 1.61020 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.123275 0.001800 NO RMS Displacement 0.023153 0.001200 NO Predicted change in Energy=-6.833024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056190 -0.531605 0.175149 2 6 0 0.080654 0.337173 1.243225 3 6 0 1.183976 0.267314 2.075146 4 6 0 0.989977 -1.621695 2.996072 5 6 0 -0.172933 -2.132063 2.447023 6 6 0 -0.250189 -2.420614 1.096075 7 1 0 -0.948343 -0.504460 -0.422306 8 1 0 -0.813324 0.791914 1.635531 9 1 0 -1.095161 -1.952391 2.973430 10 1 0 0.624768 -2.797939 0.600791 11 1 0 -1.179662 -2.756854 0.675777 12 1 0 0.826338 -0.835213 -0.356074 13 1 0 1.243398 0.907468 2.935552 14 1 0 2.133974 0.007171 1.647291 15 1 0 1.932404 -1.955555 2.604155 16 1 0 1.012079 -1.344927 4.033635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383579 0.000000 3 C 2.405467 1.383579 0.000000 4 C 3.200057 2.781457 2.110473 0.000000 5 C 2.781457 2.758725 2.781457 1.383579 0.000000 6 C 2.110473 2.781457 3.200057 2.405467 1.383579 7 H 1.074070 2.131004 3.373379 4.085414 3.388717 8 H 2.111320 1.076982 2.111320 3.305824 3.101332 9 H 3.305824 3.101332 3.305824 2.111320 1.076982 10 H 2.404401 3.246184 3.447058 2.693380 2.118559 11 H 2.542548 3.388717 4.085414 3.373379 2.131004 12 H 1.073886 2.118559 2.693380 3.447058 3.246184 13 H 3.373379 2.131004 1.074070 2.542548 3.388717 14 H 2.693380 2.118559 1.073886 2.404401 3.246184 15 H 3.447058 3.246184 2.404401 1.073886 2.118559 16 H 4.085414 3.388717 2.542548 1.074070 2.131004 6 7 8 9 10 6 C 0.000000 7 H 2.542548 0.000000 8 H 3.305824 2.435880 0.000000 9 H 2.111320 3.694467 3.066042 0.000000 10 H 1.073886 2.963352 4.003229 3.050004 0.000000 11 H 1.074070 2.516461 3.694467 2.435880 1.806454 12 H 2.404401 1.806454 3.050004 4.003229 2.192832 13 H 4.085414 4.251174 2.435880 3.694467 4.423104 14 H 3.447058 3.747756 3.050004 4.003229 3.352835 15 H 2.693380 4.423104 4.003229 3.050004 2.536334 16 H 3.373379 4.940147 3.694467 2.435880 3.747756 11 12 13 14 15 11 H 0.000000 12 H 2.963352 0.000000 13 H 4.940147 3.747756 0.000000 14 H 4.423104 2.536334 1.806454 0.000000 15 H 3.747756 3.352835 2.963352 2.192832 0.000000 16 H 4.251174 4.423104 2.516461 2.963352 1.806454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.202733 1.055236 0.180895 2 6 0 0.000000 1.379362 -0.421322 3 6 0 -1.202733 1.055236 0.180895 4 6 0 -1.202733 -1.055236 0.180895 5 6 0 0.000000 -1.379362 -0.421322 6 6 0 1.202733 -1.055236 0.180895 7 1 0 2.125587 1.258230 -0.329754 8 1 0 0.000000 1.533021 -1.487286 9 1 0 0.000000 -1.533021 -1.487286 10 1 0 1.268167 -1.096416 1.251994 11 1 0 2.125587 -1.258230 -0.329754 12 1 0 1.268167 1.096416 1.251994 13 1 0 -2.125587 1.258230 -0.329754 14 1 0 -1.268167 1.096416 1.251994 15 1 0 -1.268167 -1.096416 1.251994 16 1 0 -2.125587 -1.258230 -0.329754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458640 3.8251869 2.4156501 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 229.6589651856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602554241 A.U. after 10 cycles Convg = 0.2165D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278583 0.002562587 -0.000126776 2 6 0.002001038 -0.000851567 -0.000948046 3 6 -0.001373219 0.002501622 -0.000271762 4 6 -0.001783462 -0.001492996 0.001675687 5 6 0.002031295 -0.000556951 -0.001091677 6 6 -0.001688826 -0.001432031 0.001820673 7 1 -0.000122694 0.000288337 0.000102367 8 1 0.000703945 0.000374312 -0.000616871 9 1 0.000580968 -0.000823140 -0.000033092 10 1 0.000390189 -0.000172453 -0.000203030 11 1 -0.000159855 -0.000073507 0.000278772 12 1 0.000395685 -0.000118937 -0.000229121 13 1 -0.000239586 0.000213034 -0.000076718 14 1 0.000412675 -0.000107992 -0.000203092 15 1 0.000407179 -0.000161509 -0.000177002 16 1 -0.000276747 -0.000148809 0.000099688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562587 RMS 0.000994641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002715669 RMS 0.000634492 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 9 10 11 Eigenvalues --- 0.00604 0.01420 0.01734 0.02083 0.02943 Eigenvalues --- 0.04122 0.04209 0.05342 0.05533 0.06072 Eigenvalues --- 0.06234 0.06492 0.06686 0.06914 0.07233 Eigenvalues --- 0.07899 0.08197 0.08269 0.08440 0.08655 Eigenvalues --- 0.09869 0.10238 0.14793 0.14823 0.15987 Eigenvalues --- 0.16019 0.19210 0.33055 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36063 0.36367 0.39309 0.39906 0.41437 Eigenvalues --- 0.43154 0.522701000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00317 0.00000 0.00000 -0.00317 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00317 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00317 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01161 0.00984 -0.00129 0.00000 A5 A6 A7 A8 A9 1 0.00505 -0.00505 -0.00950 0.01161 -0.00984 A10 A11 A12 A13 A14 1 -0.01044 0.01412 0.00129 0.00950 -0.01412 A15 A16 A17 A18 A19 1 0.01044 0.00984 -0.01161 -0.00129 0.00000 A20 A21 A22 A23 A24 1 0.00505 -0.00505 -0.00984 0.01161 0.00129 A25 A26 A27 A28 A29 1 0.00950 0.01044 -0.01412 -0.00950 0.01412 A30 D1 D2 D3 D4 1 -0.01044 -0.08332 -0.08221 -0.08972 -0.08860 D5 D6 D7 D8 D9 1 -0.09747 -0.08332 -0.08972 -0.09636 -0.08221 D10 D11 D12 D13 D14 1 -0.08860 0.20302 0.21080 0.20761 0.20761 D15 D16 D17 D18 D19 1 0.21539 0.21220 0.21080 0.21858 0.21539 D20 D21 D22 D23 D24 1 -0.09747 -0.09636 -0.08972 -0.08860 -0.08332 D25 D26 D27 D28 D29 1 -0.08221 -0.08972 -0.08332 -0.08860 -0.08221 D30 D31 D32 D33 D34 1 -0.09747 -0.09636 0.20302 0.21080 0.20761 D35 D36 D37 D38 D39 1 0.20761 0.21539 0.21220 0.21080 0.21858 D40 D41 D42 1 0.21539 -0.09747 -0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.00317 0.00000 0.00604 2 R2 0.00419 0.00000 0.00000 0.01420 3 R3 0.00346 0.00000 -0.00059 0.01734 4 R4 -0.06467 -0.00317 0.00000 0.02083 5 R5 0.00000 0.00000 -0.00008 0.02943 6 R6 0.57898 0.00000 0.00000 0.04122 7 R7 -0.00419 0.00000 0.00000 0.04209 8 R8 -0.00346 0.00000 0.00000 0.05342 9 R9 -0.06467 0.00317 0.00000 0.05533 10 R10 -0.00346 0.00000 0.00032 0.06072 11 R11 -0.00419 0.00000 0.00000 0.06234 12 R12 0.06467 -0.00317 0.00000 0.06492 13 R13 0.00000 0.00000 0.00000 0.06686 14 R14 0.00346 0.00000 0.00000 0.06914 15 R15 0.00419 0.00000 0.00026 0.07233 16 R16 -0.57898 0.00000 0.00000 0.07899 17 A1 -0.04638 -0.01161 0.00000 0.08197 18 A2 -0.02187 0.00984 0.00000 0.08269 19 A3 -0.01917 -0.00129 0.00019 0.08440 20 A4 0.00000 0.00000 0.00000 0.08655 21 A5 -0.00993 0.00505 0.00000 0.09869 22 A6 0.00993 -0.00505 0.00039 0.10238 23 A7 -0.10793 -0.00950 0.00000 0.14793 24 A8 0.04638 0.01161 0.00000 0.14823 25 A9 0.02187 -0.00984 0.00000 0.15987 26 A10 -0.04561 -0.01044 -0.00072 0.16019 27 A11 -0.01006 0.01412 0.00000 0.19210 28 A12 0.01917 0.00129 0.00238 0.33055 29 A13 -0.10793 0.00950 0.00094 0.36030 30 A14 -0.01006 -0.01412 0.00000 0.36030 31 A15 -0.04561 0.01044 0.00000 0.36030 32 A16 0.02187 0.00984 0.00000 0.36030 33 A17 0.04638 -0.01161 0.00000 0.36057 34 A18 0.01917 -0.00129 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00993 0.00505 0.00011 0.36063 37 A21 -0.00993 -0.00505 0.00000 0.36367 38 A22 -0.02187 -0.00984 0.00000 0.39309 39 A23 -0.04638 0.01161 -0.00194 0.39906 40 A24 -0.01917 0.00129 0.00000 0.41437 41 A25 0.10793 0.00950 0.00000 0.43154 42 A26 0.04561 0.01044 -0.00488 0.52270 43 A27 0.01006 -0.01412 0.000001000.00000 44 A28 0.10793 -0.00950 0.000001000.00000 45 A29 0.01006 0.01412 0.000001000.00000 46 A30 0.04561 -0.01044 0.000001000.00000 47 D1 0.16638 -0.08332 0.000001000.00000 48 D2 0.16420 -0.08221 0.000001000.00000 49 D3 -0.01323 -0.08972 0.000001000.00000 50 D4 -0.01542 -0.08860 0.000001000.00000 51 D5 0.05559 -0.09747 0.000001000.00000 52 D6 0.16638 -0.08332 0.000001000.00000 53 D7 -0.01323 -0.08972 0.000001000.00000 54 D8 0.05340 -0.09636 0.000001000.00000 55 D9 0.16420 -0.08221 0.000001000.00000 56 D10 -0.01542 -0.08860 0.000001000.00000 57 D11 0.00000 0.20302 0.000001000.00000 58 D12 -0.00003 0.21080 0.000001000.00000 59 D13 0.01121 0.20761 0.000001000.00000 60 D14 -0.01121 0.20761 0.000001000.00000 61 D15 -0.01124 0.21539 0.000001000.00000 62 D16 0.00000 0.21220 0.000001000.00000 63 D17 0.00003 0.21080 0.000001000.00000 64 D18 0.00000 0.21858 0.000001000.00000 65 D19 0.01124 0.21539 0.000001000.00000 66 D20 -0.05559 -0.09747 0.000001000.00000 67 D21 -0.05340 -0.09636 0.000001000.00000 68 D22 0.01323 -0.08972 0.000001000.00000 69 D23 0.01542 -0.08860 0.000001000.00000 70 D24 -0.16638 -0.08332 0.000001000.00000 71 D25 -0.16420 -0.08221 0.000001000.00000 72 D26 0.01323 -0.08972 0.000001000.00000 73 D27 -0.16638 -0.08332 0.000001000.00000 74 D28 0.01542 -0.08860 0.000001000.00000 75 D29 -0.16420 -0.08221 0.000001000.00000 76 D30 0.05559 -0.09747 0.000001000.00000 77 D31 0.05340 -0.09636 0.000001000.00000 78 D32 0.00000 0.20302 0.000001000.00000 79 D33 -0.00003 0.21080 0.000001000.00000 80 D34 0.01121 0.20761 0.000001000.00000 81 D35 -0.01121 0.20761 0.000001000.00000 82 D36 -0.01124 0.21539 0.000001000.00000 83 D37 0.00000 0.21220 0.000001000.00000 84 D38 0.00003 0.21080 0.000001000.00000 85 D39 0.00000 0.21858 0.000001000.00000 86 D40 0.01124 0.21539 0.000001000.00000 87 D41 -0.05559 -0.09747 0.000001000.00000 88 D42 -0.05340 -0.09636 0.000001000.00000 RFO step: Lambda0=6.040944759D-03 Lambda=-1.02803366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496464 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61458 -0.00078 0.00000 -0.00026 -0.00022 2.61437 R2 2.02970 0.00005 0.00000 0.00023 0.00023 2.02993 R3 2.02935 0.00047 0.00000 0.00142 0.00108 2.03043 R4 2.61458 -0.00078 0.00000 -0.00026 -0.00022 2.61437 R5 2.03520 -0.00065 0.00000 -0.00027 -0.00027 2.03493 R6 3.98822 0.00272 0.00000 0.00230 0.00226 3.99047 R7 2.02970 0.00005 0.00000 0.00023 0.00023 2.02993 R8 2.02935 0.00047 0.00000 0.00142 0.00108 2.03043 R9 2.61458 -0.00078 0.00000 -0.00026 -0.00022 2.61437 R10 2.02935 0.00047 0.00000 0.00142 0.00108 2.03043 R11 2.02970 0.00005 0.00000 0.00023 0.00023 2.02993 R12 2.61458 -0.00078 0.00000 -0.00026 -0.00022 2.61437 R13 2.03520 -0.00065 0.00000 -0.00027 -0.00027 2.03493 R14 2.02935 0.00047 0.00000 0.00142 0.00108 2.03043 R15 2.02970 0.00005 0.00000 0.00023 0.00023 2.02993 R16 3.98822 0.00272 0.00000 0.00230 0.00226 3.99047 A1 2.08943 -0.00023 0.00000 -0.00216 -0.00216 2.08727 A2 2.06930 0.00007 0.00000 0.00040 0.00060 2.06991 A3 1.99830 0.00010 0.00000 0.00010 -0.00021 1.99809 A4 2.10753 0.00169 0.00000 0.00324 0.00310 2.11064 A5 2.05356 -0.00084 0.00000 -0.00119 -0.00111 2.05245 A6 2.05356 -0.00084 0.00000 -0.00118 -0.00111 2.05245 A7 1.80726 -0.00004 0.00000 0.00234 0.00233 1.80959 A8 2.08943 -0.00023 0.00000 -0.00219 -0.00216 2.08727 A9 2.06930 0.00007 0.00000 0.00042 0.00060 2.06991 A10 1.76093 0.00061 0.00000 0.00139 0.00144 1.76238 A11 1.60915 -0.00044 0.00000 -0.00050 -0.00038 1.60877 A12 1.99830 0.00010 0.00000 0.00009 -0.00021 1.99809 A13 1.80726 -0.00004 0.00000 0.00233 0.00233 1.80959 A14 1.60915 -0.00044 0.00000 -0.00047 -0.00038 1.60877 A15 1.76093 0.00061 0.00000 0.00137 0.00144 1.76238 A16 2.06930 0.00007 0.00000 0.00040 0.00060 2.06991 A17 2.08943 -0.00023 0.00000 -0.00216 -0.00216 2.08727 A18 1.99830 0.00010 0.00000 0.00010 -0.00021 1.99809 A19 2.10753 0.00169 0.00000 0.00324 0.00310 2.11064 A20 2.05356 -0.00084 0.00000 -0.00119 -0.00111 2.05245 A21 2.05356 -0.00084 0.00000 -0.00118 -0.00111 2.05245 A22 2.06930 0.00007 0.00000 0.00042 0.00060 2.06991 A23 2.08943 -0.00023 0.00000 -0.00219 -0.00216 2.08727 A24 1.99830 0.00010 0.00000 0.00009 -0.00021 1.99809 A25 1.80726 -0.00004 0.00000 0.00233 0.00233 1.80959 A26 1.76093 0.00061 0.00000 0.00137 0.00144 1.76238 A27 1.60915 -0.00044 0.00000 -0.00047 -0.00038 1.60877 A28 1.80726 -0.00004 0.00000 0.00234 0.00233 1.80959 A29 1.60915 -0.00044 0.00000 -0.00050 -0.00038 1.60877 A30 1.76093 0.00061 0.00000 0.00139 0.00144 1.76238 D1 3.07372 -0.00023 0.00000 -0.00415 -0.00410 3.06961 D2 0.33034 -0.00004 0.00000 -0.00628 -0.00627 0.32407 D3 -0.61463 -0.00032 0.00000 -0.00743 -0.00765 -0.62228 D4 2.92518 -0.00014 0.00000 -0.00956 -0.00981 2.91537 D5 -1.13318 0.00085 0.00000 0.00666 0.00650 -1.12668 D6 -3.07372 0.00023 0.00000 0.00432 0.00410 -3.06961 D7 0.61463 0.00032 0.00000 0.00761 0.00765 0.62228 D8 1.61020 0.00067 0.00000 0.00878 0.00867 1.61887 D9 -0.33034 0.00004 0.00000 0.00644 0.00627 -0.32407 D10 -2.92518 0.00014 0.00000 0.00973 0.00981 -2.91537 D11 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D12 2.09602 -0.00007 0.00000 0.00050 0.00095 2.09697 D13 -2.17198 0.00001 0.00000 0.00068 0.00084 -2.17114 D14 2.17198 -0.00001 0.00000 -0.00109 -0.00084 2.17114 D15 -2.01518 -0.00008 0.00000 -0.00038 0.00011 -2.01507 D16 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D17 -2.09602 0.00007 0.00000 -0.00092 -0.00095 -2.09697 D18 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D19 2.01518 0.00008 0.00000 -0.00004 -0.00011 2.01507 D20 1.13318 -0.00085 0.00000 -0.00646 -0.00650 1.12668 D21 -1.61020 -0.00067 0.00000 -0.00859 -0.00867 -1.61887 D22 -0.61463 -0.00032 0.00000 -0.00743 -0.00765 -0.62228 D23 2.92518 -0.00014 0.00000 -0.00956 -0.00981 2.91537 D24 3.07372 -0.00023 0.00000 -0.00415 -0.00410 3.06961 D25 0.33034 -0.00004 0.00000 -0.00628 -0.00627 0.32407 D26 0.61463 0.00032 0.00000 0.00761 0.00765 0.62228 D27 -3.07372 0.00023 0.00000 0.00432 0.00410 -3.06961 D28 -2.92518 0.00014 0.00000 0.00973 0.00981 -2.91537 D29 -0.33034 0.00004 0.00000 0.00644 0.00627 -0.32407 D30 1.13318 -0.00085 0.00000 -0.00646 -0.00650 1.12668 D31 -1.61020 -0.00067 0.00000 -0.00859 -0.00867 -1.61887 D32 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D33 -2.09602 0.00007 0.00000 -0.00092 -0.00095 -2.09697 D34 2.17198 -0.00001 0.00000 -0.00109 -0.00084 2.17114 D35 -2.17198 0.00001 0.00000 0.00068 0.00084 -2.17114 D36 2.01518 0.00008 0.00000 -0.00004 -0.00011 2.01507 D37 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D38 2.09602 -0.00007 0.00000 0.00050 0.00095 2.09697 D39 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D40 -2.01518 -0.00008 0.00000 -0.00038 0.00011 -2.01507 D41 -1.13318 0.00085 0.00000 0.00666 0.00650 -1.12668 D42 1.61020 0.00067 0.00000 0.00878 0.00867 1.61887 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.024094 0.001800 NO RMS Displacement 0.004963 0.001200 NO Predicted change in Energy=-5.134230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056923 -0.531287 0.174279 2 6 0 0.084000 0.339434 1.240091 3 6 0 1.184232 0.268269 2.075791 4 6 0 0.990123 -1.621808 2.997238 5 6 0 -0.170268 -2.136423 2.447116 6 6 0 -0.251032 -2.421365 1.095726 7 1 0 -0.950729 -0.501078 -0.420774 8 1 0 -0.807916 0.801694 1.627889 9 1 0 -1.092067 -1.965141 2.976771 10 1 0 0.622096 -2.799821 0.596856 11 1 0 -1.182441 -2.757302 0.679176 12 1 0 0.823705 -0.836713 -0.360195 13 1 0 1.239874 0.910117 2.935341 14 1 0 2.136611 0.009065 1.651243 15 1 0 1.935002 -1.954043 2.608294 16 1 0 1.008162 -1.346107 4.035291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383463 0.000000 3 C 2.407385 1.383463 0.000000 4 C 3.202286 2.784797 2.111666 0.000000 5 C 2.784797 2.766122 2.784797 1.383463 0.000000 6 C 2.111666 2.784797 3.202286 2.407385 1.383463 7 H 1.074193 2.129694 3.373839 4.087267 3.392384 8 H 2.110405 1.076840 2.110405 3.313823 3.116129 9 H 3.313823 3.116129 3.313823 2.110405 1.076840 10 H 2.405387 3.249342 3.452018 2.699073 2.119293 11 H 2.544966 3.392384 4.087267 3.373839 2.129694 12 H 1.074455 2.119293 2.699073 3.452018 3.249342 13 H 3.373839 2.129694 1.074193 2.544966 3.392384 14 H 2.699073 2.119293 1.074455 2.405387 3.249342 15 H 3.452018 3.249342 2.405387 1.074455 2.119293 16 H 4.087267 3.392384 2.544966 1.074193 2.129694 6 7 8 9 10 6 C 0.000000 7 H 2.544966 0.000000 8 H 3.313823 2.432001 0.000000 9 H 2.110405 3.702266 3.091214 0.000000 10 H 1.074455 2.965396 4.009847 3.049433 0.000000 11 H 1.074193 2.520739 3.702266 2.432001 1.806914 12 H 2.405387 1.806914 3.049433 4.009847 2.193259 13 H 4.087267 4.248967 2.432001 3.702266 4.428748 14 H 3.452018 3.753021 3.049433 4.009847 3.360853 15 H 2.699073 4.428748 4.009847 3.049433 2.546555 16 H 3.373839 4.940430 3.702266 2.432001 3.753021 11 12 13 14 15 11 H 0.000000 12 H 2.965396 0.000000 13 H 4.940430 3.753021 0.000000 14 H 4.428748 2.546555 1.806914 0.000000 15 H 3.753021 3.360853 2.965396 2.193259 0.000000 16 H 4.248967 4.428748 2.520739 2.965396 1.806914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.203693 1.055833 0.179916 2 6 0 0.000000 1.383061 -0.418428 3 6 0 -1.203693 1.055833 0.179916 4 6 0 -1.203693 -1.055833 0.179916 5 6 0 0.000000 -1.383061 -0.418428 6 6 0 1.203693 -1.055833 0.179916 7 1 0 2.124484 1.260370 -0.334087 8 1 0 0.000000 1.545607 -1.482930 9 1 0 0.000000 -1.545607 -1.482930 10 1 0 1.273278 -1.096630 1.251339 11 1 0 2.124484 -1.260370 -0.334087 12 1 0 1.273278 1.096630 1.251339 13 1 0 -2.124484 1.260370 -0.334087 14 1 0 -1.273278 1.096630 1.251339 15 1 0 -1.273278 -1.096630 1.251339 16 1 0 -2.124484 -1.260370 -0.334087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438988 3.8161977 2.4092974 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 229.5202900884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602633635 A.U. after 9 cycles Convg = 0.3671D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753457 0.002390511 -0.000582259 2 6 0.001403167 -0.001069408 -0.000466206 3 6 -0.000697356 0.002426652 -0.000496309 4 6 -0.001124697 -0.001734460 0.001532309 5 6 0.001518028 0.000049016 -0.001011458 6 6 -0.001180799 -0.001770601 0.001446359 7 1 -0.000009315 0.000200914 0.000035589 8 1 0.000489112 0.000151339 -0.000382889 9 1 0.000425226 -0.000470723 -0.000079622 10 1 0.000094644 0.000187554 -0.000081205 11 1 -0.000039364 -0.000091674 0.000178231 12 1 0.000055668 -0.000191966 0.000103818 13 1 -0.000102154 0.000141107 -0.000106645 14 1 0.000007261 -0.000223150 0.000029656 15 1 0.000046238 0.000156370 -0.000155366 16 1 -0.000132203 -0.000151481 0.000035997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426652 RMS 0.000845725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002137277 RMS 0.000480378 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 9 10 11 12 Eigenvalues --- 0.00603 0.01415 0.01787 0.02080 0.03718 Eigenvalues --- 0.04120 0.04206 0.05346 0.05528 0.06042 Eigenvalues --- 0.06234 0.06492 0.06698 0.06916 0.07199 Eigenvalues --- 0.07896 0.08204 0.08277 0.08421 0.08666 Eigenvalues --- 0.09889 0.10168 0.14811 0.14842 0.15806 Eigenvalues --- 0.16017 0.19245 0.31095 0.36030 0.36030 Eigenvalues --- 0.36030 0.36057 0.36057 0.36057 0.36059 Eigenvalues --- 0.36074 0.36367 0.38991 0.39322 0.41459 Eigenvalues --- 0.43148 0.486311000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00314 0.00000 0.00000 -0.00314 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00314 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00314 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01151 0.00977 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00500 -0.00500 -0.00937 0.01151 -0.00977 A10 A11 A12 A13 A14 1 -0.01042 0.01409 0.00127 0.00937 -0.01409 A15 A16 A17 A18 A19 1 0.01042 0.00977 -0.01151 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00500 -0.00500 -0.00977 0.01151 0.00127 A25 A26 A27 A28 A29 1 0.00937 0.01042 -0.01409 -0.00937 0.01409 A30 D1 D2 D3 D4 1 -0.01042 -0.08332 -0.08223 -0.08958 -0.08849 D5 D6 D7 D8 D9 1 -0.09737 -0.08332 -0.08958 -0.09628 -0.08223 D10 D11 D12 D13 D14 1 -0.08849 0.20320 0.21088 0.20769 0.20769 D15 D16 D17 D18 D19 1 0.21537 0.21219 0.21088 0.21855 0.21537 D20 D21 D22 D23 D24 1 -0.09737 -0.09628 -0.08958 -0.08849 -0.08332 D25 D26 D27 D28 D29 1 -0.08223 -0.08958 -0.08332 -0.08849 -0.08223 D30 D31 D32 D33 D34 1 -0.09737 -0.09628 0.20320 0.21088 0.20769 D35 D36 D37 D38 D39 1 0.20769 0.21537 0.21219 0.21088 0.21855 D40 D41 D42 1 0.21537 -0.09737 -0.09628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.00314 0.00000 0.00603 2 R2 0.00419 0.00000 0.00000 0.01415 3 R3 0.00346 0.00000 -0.00113 0.01787 4 R4 -0.06462 -0.00314 0.00000 0.02080 5 R5 0.00000 0.00000 -0.00049 0.03718 6 R6 0.57923 0.00000 0.00000 0.04120 7 R7 -0.00419 0.00000 0.00000 0.04206 8 R8 -0.00346 0.00000 0.00000 0.05346 9 R9 -0.06462 0.00314 0.00000 0.05528 10 R10 -0.00346 0.00000 0.00023 0.06042 11 R11 -0.00419 0.00000 0.00000 0.06234 12 R12 0.06462 -0.00314 0.00000 0.06492 13 R13 0.00000 0.00000 0.00000 0.06698 14 R14 0.00346 0.00000 0.00000 0.06916 15 R15 0.00419 0.00000 0.00023 0.07199 16 R16 -0.57923 0.00000 0.00000 0.07896 17 A1 -0.04669 -0.01151 0.00000 0.08204 18 A2 -0.02207 0.00977 0.00000 0.08277 19 A3 -0.01930 -0.00127 0.00024 0.08421 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00983 0.00500 0.00000 0.09889 22 A6 0.00983 -0.00500 0.00031 0.10168 23 A7 -0.10800 -0.00937 0.00000 0.14811 24 A8 0.04669 0.01151 0.00000 0.14842 25 A9 0.02207 -0.00977 -0.00058 0.15806 26 A10 -0.04596 -0.01042 0.00000 0.16017 27 A11 -0.00980 0.01409 0.00000 0.19245 28 A12 0.01930 0.00127 0.00255 0.31095 29 A13 -0.10800 0.00937 0.00000 0.36030 30 A14 -0.00980 -0.01409 0.00000 0.36030 31 A15 -0.04596 0.01042 0.00000 0.36030 32 A16 0.02207 0.00977 0.00000 0.36057 33 A17 0.04669 -0.01151 0.00000 0.36057 34 A18 0.01930 -0.00127 0.00000 0.36057 35 A19 0.00000 0.00000 -0.00010 0.36059 36 A20 0.00983 0.00500 0.00010 0.36074 37 A21 -0.00983 -0.00500 0.00000 0.36367 38 A22 -0.02207 -0.00977 -0.00160 0.38991 39 A23 -0.04669 0.01151 0.00000 0.39322 40 A24 -0.01930 0.00127 0.00000 0.41459 41 A25 0.10800 0.00937 0.00000 0.43148 42 A26 0.04596 0.01042 -0.00302 0.48631 43 A27 0.00980 -0.01409 0.000001000.00000 44 A28 0.10800 -0.00937 0.000001000.00000 45 A29 0.00980 0.01409 0.000001000.00000 46 A30 0.04596 -0.01042 0.000001000.00000 47 D1 0.16612 -0.08332 0.000001000.00000 48 D2 0.16397 -0.08223 0.000001000.00000 49 D3 -0.01334 -0.08958 0.000001000.00000 50 D4 -0.01549 -0.08849 0.000001000.00000 51 D5 0.05525 -0.09737 0.000001000.00000 52 D6 0.16612 -0.08332 0.000001000.00000 53 D7 -0.01334 -0.08958 0.000001000.00000 54 D8 0.05310 -0.09628 0.000001000.00000 55 D9 0.16397 -0.08223 0.000001000.00000 56 D10 -0.01549 -0.08849 0.000001000.00000 57 D11 0.00000 0.20320 0.000001000.00000 58 D12 0.00009 0.21088 0.000001000.00000 59 D13 0.01146 0.20769 0.000001000.00000 60 D14 -0.01146 0.20769 0.000001000.00000 61 D15 -0.01137 0.21537 0.000001000.00000 62 D16 0.00000 0.21219 0.000001000.00000 63 D17 -0.00009 0.21088 0.000001000.00000 64 D18 0.00000 0.21855 0.000001000.00000 65 D19 0.01137 0.21537 0.000001000.00000 66 D20 -0.05525 -0.09737 0.000001000.00000 67 D21 -0.05310 -0.09628 0.000001000.00000 68 D22 0.01334 -0.08958 0.000001000.00000 69 D23 0.01549 -0.08849 0.000001000.00000 70 D24 -0.16612 -0.08332 0.000001000.00000 71 D25 -0.16397 -0.08223 0.000001000.00000 72 D26 0.01334 -0.08958 0.000001000.00000 73 D27 -0.16612 -0.08332 0.000001000.00000 74 D28 0.01549 -0.08849 0.000001000.00000 75 D29 -0.16397 -0.08223 0.000001000.00000 76 D30 0.05525 -0.09737 0.000001000.00000 77 D31 0.05310 -0.09628 0.000001000.00000 78 D32 0.00000 0.20320 0.000001000.00000 79 D33 0.00009 0.21088 0.000001000.00000 80 D34 0.01146 0.20769 0.000001000.00000 81 D35 -0.01146 0.20769 0.000001000.00000 82 D36 -0.01137 0.21537 0.000001000.00000 83 D37 0.00000 0.21219 0.000001000.00000 84 D38 -0.00009 0.21088 0.000001000.00000 85 D39 0.00000 0.21855 0.000001000.00000 86 D40 0.01137 0.21537 0.000001000.00000 87 D41 -0.05525 -0.09737 0.000001000.00000 88 D42 -0.05310 -0.09628 0.000001000.00000 RFO step: Lambda0=6.030135864D-03 Lambda=-1.28591199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929379 RMS(Int)= 0.00005239 Iteration 2 RMS(Cart)= 0.00005300 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61437 -0.00059 0.00000 -0.00064 -0.00221 2.61216 R2 2.02993 -0.00001 0.00000 0.00003 0.00003 2.02996 R3 2.03043 0.00005 0.00000 0.00002 0.01219 2.04261 R4 2.61437 -0.00059 0.00000 -0.00086 -0.00221 2.61216 R5 2.03493 -0.00048 0.00000 -0.00025 -0.00026 2.03468 R6 3.99047 0.00214 0.00000 0.01007 0.01166 4.00214 R7 2.02993 -0.00001 0.00000 0.00003 0.00003 2.02996 R8 2.03043 0.00005 0.00000 0.00002 0.01219 2.04261 R9 2.61437 -0.00059 0.00000 -0.00064 -0.00221 2.61216 R10 2.03043 0.00005 0.00000 0.00002 0.01219 2.04261 R11 2.02993 -0.00001 0.00000 0.00003 0.00003 2.02996 R12 2.61437 -0.00059 0.00000 -0.00086 -0.00221 2.61216 R13 2.03493 -0.00048 0.00000 -0.00025 -0.00026 2.03468 R14 2.03043 0.00005 0.00000 0.00002 0.01219 2.04261 R15 2.02993 -0.00001 0.00000 0.00003 0.00003 2.02996 R16 3.99047 0.00214 0.00000 0.01007 0.01166 4.00214 A1 2.08727 -0.00011 0.00000 -0.00202 -0.00235 2.08492 A2 2.06991 0.00007 0.00000 0.00219 -0.00507 2.06484 A3 1.99809 0.00007 0.00000 0.00038 0.01120 2.00929 A4 2.11064 0.00137 0.00000 0.00716 0.01162 2.12226 A5 2.05245 -0.00067 0.00000 -0.00106 -0.00368 2.04877 A6 2.05245 -0.00067 0.00000 -0.00141 -0.00368 2.04877 A7 1.80959 -0.00011 0.00000 0.00061 0.00075 1.81034 A8 2.08727 -0.00011 0.00000 -0.00122 -0.00235 2.08492 A9 2.06991 0.00007 0.00000 0.00150 -0.00507 2.06484 A10 1.76238 0.00046 0.00000 0.00085 -0.00065 1.76173 A11 1.60877 -0.00040 0.00000 -0.00288 -0.00692 1.60186 A12 1.99809 0.00007 0.00000 0.00047 0.01120 2.00929 A13 1.80959 -0.00011 0.00000 0.00127 0.00075 1.81034 A14 1.60877 -0.00040 0.00000 -0.00387 -0.00692 1.60186 A15 1.76238 0.00046 0.00000 0.00158 -0.00065 1.76173 A16 2.06991 0.00007 0.00000 0.00219 -0.00507 2.06484 A17 2.08727 -0.00011 0.00000 -0.00202 -0.00235 2.08492 A18 1.99809 0.00007 0.00000 0.00038 0.01120 2.00929 A19 2.11064 0.00137 0.00000 0.00716 0.01162 2.12226 A20 2.05245 -0.00067 0.00000 -0.00106 -0.00368 2.04877 A21 2.05245 -0.00067 0.00000 -0.00141 -0.00368 2.04877 A22 2.06991 0.00007 0.00000 0.00150 -0.00507 2.06484 A23 2.08727 -0.00011 0.00000 -0.00122 -0.00235 2.08492 A24 1.99809 0.00007 0.00000 0.00047 0.01120 2.00929 A25 1.80959 -0.00011 0.00000 0.00127 0.00075 1.81034 A26 1.76238 0.00046 0.00000 0.00158 -0.00065 1.76173 A27 1.60877 -0.00040 0.00000 -0.00387 -0.00692 1.60186 A28 1.80959 -0.00011 0.00000 0.00061 0.00075 1.81034 A29 1.60877 -0.00040 0.00000 -0.00288 -0.00692 1.60186 A30 1.76238 0.00046 0.00000 0.00085 -0.00065 1.76173 D1 3.06961 -0.00010 0.00000 -0.00744 -0.00952 3.06010 D2 0.32407 -0.00005 0.00000 -0.02018 -0.02071 0.30336 D3 -0.62228 -0.00002 0.00000 -0.00624 0.00141 -0.62087 D4 2.91537 0.00003 0.00000 -0.01898 -0.00979 2.90558 D5 -1.12668 0.00054 0.00000 0.00251 0.00810 -1.11857 D6 -3.06961 0.00010 0.00000 0.00160 0.00952 -3.06010 D7 0.62228 0.00002 0.00000 -0.00004 -0.00141 0.62087 D8 1.61887 0.00049 0.00000 0.01532 0.01930 1.63816 D9 -0.32407 0.00005 0.00000 0.01441 0.02071 -0.30336 D10 -2.91537 -0.00003 0.00000 0.01277 0.00979 -2.90558 D11 0.00000 0.00000 0.00000 0.00712 0.00000 0.00000 D12 2.09697 -0.00007 0.00000 0.00847 -0.00725 2.08972 D13 -2.17114 -0.00003 0.00000 0.00817 0.00257 -2.16857 D14 2.17114 0.00003 0.00000 0.00639 -0.00257 2.16857 D15 -2.01507 -0.00004 0.00000 0.00774 -0.00982 -2.02489 D16 0.00000 0.00000 0.00000 0.00744 0.00000 0.00000 D17 -2.09697 0.00007 0.00000 0.00631 0.00725 -2.08972 D18 0.00000 0.00000 0.00000 0.00766 0.00000 0.00000 D19 2.01507 0.00004 0.00000 0.00736 0.00982 2.02489 D20 1.12668 -0.00054 0.00000 -0.00934 -0.00810 1.11857 D21 -1.61887 -0.00049 0.00000 -0.02207 -0.01930 -1.63816 D22 -0.62228 -0.00002 0.00000 -0.00624 0.00141 -0.62087 D23 2.91537 0.00003 0.00000 -0.01898 -0.00979 2.90558 D24 3.06961 -0.00010 0.00000 -0.00744 -0.00952 3.06010 D25 0.32407 -0.00005 0.00000 -0.02018 -0.02071 0.30336 D26 0.62228 0.00002 0.00000 -0.00004 -0.00141 0.62087 D27 -3.06961 0.00010 0.00000 0.00160 0.00952 -3.06010 D28 -2.91537 -0.00003 0.00000 0.01277 0.00979 -2.90558 D29 -0.32407 0.00005 0.00000 0.01441 0.02071 -0.30336 D30 1.12668 -0.00054 0.00000 -0.00934 -0.00810 1.11857 D31 -1.61887 -0.00049 0.00000 -0.02207 -0.01930 -1.63816 D32 0.00000 0.00000 0.00000 0.00712 0.00000 0.00000 D33 -2.09697 0.00007 0.00000 0.00631 0.00725 -2.08972 D34 2.17114 0.00003 0.00000 0.00639 -0.00257 2.16857 D35 -2.17114 -0.00003 0.00000 0.00817 0.00257 -2.16857 D36 2.01507 0.00004 0.00000 0.00736 0.00982 2.02489 D37 0.00000 0.00000 0.00000 0.00744 0.00000 0.00000 D38 2.09697 -0.00007 0.00000 0.00847 -0.00725 2.08972 D39 0.00000 0.00000 0.00000 0.00766 0.00000 0.00000 D40 -2.01507 -0.00004 0.00000 0.00774 -0.00982 -2.02489 D41 -1.12668 0.00054 0.00000 0.00251 0.00810 -1.11857 D42 1.61887 0.00049 0.00000 0.01532 0.01930 1.63816 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.040620 0.001800 NO RMS Displacement 0.009184 0.001200 NO Predicted change in Energy= 1.259772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061403 -0.528358 0.172271 2 6 0 0.088808 0.341292 1.236171 3 6 0 1.182766 0.273140 2.078401 4 6 0 0.988090 -1.622462 3.002542 5 6 0 -0.166161 -2.141396 2.446527 6 6 0 -0.256079 -2.423960 1.096411 7 1 0 -0.960336 -0.494509 -0.414843 8 1 0 -0.798985 0.818317 1.615070 9 1 0 -1.087051 -1.986637 2.982536 10 1 0 0.623335 -2.798002 0.591359 11 1 0 -1.192491 -2.755044 0.687209 12 1 0 0.824182 -0.842307 -0.362078 13 1 0 1.228293 0.915414 2.938249 14 1 0 2.140284 0.005530 1.654256 15 1 0 1.939436 -1.950165 2.607693 16 1 0 0.996139 -1.345120 4.040301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382295 0.000000 3 C 2.413232 1.382295 0.000000 4 C 3.210752 2.790180 2.117839 0.000000 5 C 2.790180 2.773754 2.790180 1.382295 0.000000 6 C 2.117839 2.790180 3.210752 2.413232 1.382295 7 H 1.074211 2.127231 3.376157 4.092329 3.395642 8 H 2.106948 1.076705 2.106948 3.328080 3.138740 9 H 3.328080 3.138740 3.328080 2.106948 1.076705 10 H 2.407443 3.249103 3.457770 2.707165 2.120397 11 H 2.550029 3.395642 4.092329 3.376157 2.127231 12 H 1.080904 2.120397 2.707165 3.457770 3.249103 13 H 3.376157 2.127231 1.074211 2.550029 3.395642 14 H 2.707165 2.120397 1.080904 2.407443 3.249103 15 H 3.457770 3.249103 2.407443 1.080904 2.120397 16 H 4.092329 3.395642 2.550029 1.074211 2.127231 6 7 8 9 10 6 C 0.000000 7 H 2.550029 0.000000 8 H 3.328080 2.422827 0.000000 9 H 2.106948 3.712773 3.133802 0.000000 10 H 1.080904 2.970948 4.018550 3.049829 0.000000 11 H 1.074211 2.525556 3.712773 2.422827 1.818861 12 H 2.407443 1.818861 3.049829 4.018550 2.184977 13 H 4.092329 4.245140 2.422827 3.712773 4.434336 14 H 3.457770 3.760991 3.049829 4.018550 3.360161 15 H 2.707165 4.434336 4.018550 3.049829 2.552754 16 H 3.376157 4.939599 3.712773 2.422827 3.760991 11 12 13 14 15 11 H 0.000000 12 H 2.970948 0.000000 13 H 4.939599 3.760991 0.000000 14 H 4.434336 2.552754 1.818861 0.000000 15 H 3.760991 3.360161 2.970948 2.184977 0.000000 16 H 4.245140 4.434336 2.525556 2.970948 1.818861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206616 1.058920 0.177220 2 6 0 0.000000 1.386877 -0.412069 3 6 0 -1.206616 1.058920 0.177220 4 6 0 -1.206616 -1.058920 0.177220 5 6 0 0.000000 -1.386877 -0.412069 6 6 0 1.206616 -1.058920 0.177220 7 1 0 2.122570 1.262778 -0.345656 8 1 0 0.000000 1.566901 -1.473617 9 1 0 0.000000 -1.566901 -1.473617 10 1 0 1.276377 -1.092489 1.255348 11 1 0 2.122570 -1.262778 -0.345656 12 1 0 1.276377 1.092489 1.255348 13 1 0 -2.122570 1.262778 -0.345656 14 1 0 -1.276377 1.092489 1.255348 15 1 0 -1.276377 -1.092489 1.255348 16 1 0 -2.122570 -1.262778 -0.345656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365055 3.8009158 2.3975723 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 229.2286647414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602556630 A.U. after 9 cycles Convg = 0.7346D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004505926 0.000280257 -0.001854076 2 6 -0.001074365 0.000582879 0.000456167 3 6 0.003524617 -0.000351906 -0.003357492 4 6 0.003253615 -0.002990712 -0.002071026 5 6 -0.001115528 0.000182063 0.000651572 6 6 0.004234924 -0.002358549 -0.000567610 7 1 0.000806298 0.000088095 -0.000666250 8 1 0.000004572 -0.000262702 0.000107478 9 1 0.000056345 0.000241424 -0.000138292 10 1 -0.004565952 0.001300274 0.001393565 11 1 0.000724728 -0.000706171 -0.000279031 12 1 -0.004590959 0.001056779 0.001512274 13 1 0.000890122 0.000142094 -0.000537828 14 1 -0.003743951 0.001602425 0.002809933 15 1 -0.003718944 0.001845920 0.002691224 16 1 0.000808552 -0.000652172 -0.000150609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590959 RMS 0.002047219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004815914 RMS 0.001100164 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 10 11 12 13 Eigenvalues --- 0.00601 0.01413 0.01687 0.02069 0.03408 Eigenvalues --- 0.04131 0.04172 0.05346 0.05545 0.06001 Eigenvalues --- 0.06266 0.06481 0.06705 0.06871 0.06910 Eigenvalues --- 0.07902 0.08208 0.08289 0.08416 0.08694 Eigenvalues --- 0.09883 0.10084 0.14895 0.14923 0.15682 Eigenvalues --- 0.16014 0.19325 0.27678 0.36019 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.36736 0.38387 0.39351 0.41515 Eigenvalues --- 0.43152 0.463111000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01143 0.00980 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00480 -0.00480 -0.00919 0.01143 -0.00980 A10 A11 A12 A13 A14 1 -0.01047 0.01406 0.00125 0.00919 -0.01406 A15 A16 A17 A18 A19 1 0.01047 0.00980 -0.01143 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00480 -0.00480 -0.00980 0.01143 0.00125 A25 A26 A27 A28 A29 1 0.00919 0.01047 -0.01406 -0.00919 0.01406 A30 D1 D2 D3 D4 1 -0.01047 -0.08325 -0.08224 -0.08929 -0.08828 D5 D6 D7 D8 D9 1 -0.09722 -0.08325 -0.08929 -0.09621 -0.08224 D10 D11 D12 D13 D14 1 -0.08828 0.20331 0.21096 0.20779 0.20779 D15 D16 D17 D18 D19 1 0.21543 0.21227 0.21096 0.21860 0.21543 D20 D21 D22 D23 D24 1 -0.09722 -0.09621 -0.08929 -0.08828 -0.08325 D25 D26 D27 D28 D29 1 -0.08224 -0.08929 -0.08325 -0.08828 -0.08224 D30 D31 D32 D33 D34 1 -0.09722 -0.09621 0.20331 0.21096 0.20779 D35 D36 D37 D38 D39 1 0.20779 0.21543 0.21227 0.21096 0.21860 D40 D41 D42 1 0.21543 -0.09722 -0.09621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.00307 0.00000 0.00601 2 R2 0.00419 0.00000 0.00000 0.01413 3 R3 0.00346 0.00000 -0.00057 0.01687 4 R4 -0.06452 -0.00307 0.00000 0.02069 5 R5 0.00000 0.00000 -0.00008 0.03408 6 R6 0.57973 0.00000 0.00000 0.04131 7 R7 -0.00419 0.00000 0.00000 0.04172 8 R8 -0.00346 0.00000 0.00000 0.05346 9 R9 -0.06452 0.00307 0.00000 0.05545 10 R10 -0.00346 0.00000 0.00001 0.06001 11 R11 -0.00419 0.00000 0.00000 0.06266 12 R12 0.06452 -0.00307 0.00000 0.06481 13 R13 0.00000 0.00000 0.00000 0.06705 14 R14 0.00346 0.00000 0.00193 0.06871 15 R15 0.00419 0.00000 0.00000 0.06910 16 R16 -0.57973 0.00000 0.00000 0.07902 17 A1 -0.04651 -0.01143 0.00000 0.08208 18 A2 -0.02142 0.00980 0.00000 0.08289 19 A3 -0.01906 -0.00125 0.00138 0.08416 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.00975 0.00480 0.00000 0.09883 22 A6 0.00975 -0.00480 0.00085 0.10084 23 A7 -0.10820 -0.00919 0.00000 0.14895 24 A8 0.04651 0.01143 0.00000 0.14923 25 A9 0.02142 -0.00980 0.00170 0.15682 26 A10 -0.04657 -0.01047 0.00000 0.16014 27 A11 -0.00976 0.01406 0.00000 0.19325 28 A12 0.01906 0.00125 -0.00005 0.27678 29 A13 -0.10820 0.00919 0.00196 0.36019 30 A14 -0.00976 -0.01406 0.00000 0.36030 31 A15 -0.04657 0.01047 0.00000 0.36030 32 A16 0.02142 0.00980 0.00000 0.36030 33 A17 0.04651 -0.01143 0.00000 0.36057 34 A18 0.01906 -0.00125 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00975 0.00480 0.00000 0.36367 37 A21 -0.00975 -0.00480 -0.00882 0.36736 38 A22 -0.02142 -0.00980 -0.00374 0.38387 39 A23 -0.04651 0.01143 0.00000 0.39351 40 A24 -0.01906 0.00125 0.00000 0.41515 41 A25 0.10820 0.00919 0.00000 0.43152 42 A26 0.04657 0.01047 -0.00114 0.46311 43 A27 0.00976 -0.01406 0.000001000.00000 44 A28 0.10820 -0.00919 0.000001000.00000 45 A29 0.00976 0.01406 0.000001000.00000 46 A30 0.04657 -0.01047 0.000001000.00000 47 D1 0.16583 -0.08325 0.000001000.00000 48 D2 0.16378 -0.08224 0.000001000.00000 49 D3 -0.01351 -0.08929 0.000001000.00000 50 D4 -0.01556 -0.08828 0.000001000.00000 51 D5 0.05439 -0.09722 0.000001000.00000 52 D6 0.16583 -0.08325 0.000001000.00000 53 D7 -0.01351 -0.08929 0.000001000.00000 54 D8 0.05235 -0.09621 0.000001000.00000 55 D9 0.16378 -0.08224 0.000001000.00000 56 D10 -0.01556 -0.08828 0.000001000.00000 57 D11 0.00000 0.20331 0.000001000.00000 58 D12 0.00049 0.21096 0.000001000.00000 59 D13 0.01181 0.20779 0.000001000.00000 60 D14 -0.01181 0.20779 0.000001000.00000 61 D15 -0.01132 0.21543 0.000001000.00000 62 D16 0.00000 0.21227 0.000001000.00000 63 D17 -0.00049 0.21096 0.000001000.00000 64 D18 0.00000 0.21860 0.000001000.00000 65 D19 0.01132 0.21543 0.000001000.00000 66 D20 -0.05439 -0.09722 0.000001000.00000 67 D21 -0.05235 -0.09621 0.000001000.00000 68 D22 0.01351 -0.08929 0.000001000.00000 69 D23 0.01556 -0.08828 0.000001000.00000 70 D24 -0.16583 -0.08325 0.000001000.00000 71 D25 -0.16378 -0.08224 0.000001000.00000 72 D26 0.01351 -0.08929 0.000001000.00000 73 D27 -0.16583 -0.08325 0.000001000.00000 74 D28 0.01556 -0.08828 0.000001000.00000 75 D29 -0.16378 -0.08224 0.000001000.00000 76 D30 0.05439 -0.09722 0.000001000.00000 77 D31 0.05235 -0.09621 0.000001000.00000 78 D32 0.00000 0.20331 0.000001000.00000 79 D33 0.00049 0.21096 0.000001000.00000 80 D34 0.01181 0.20779 0.000001000.00000 81 D35 -0.01181 0.20779 0.000001000.00000 82 D36 -0.01132 0.21543 0.000001000.00000 83 D37 0.00000 0.21227 0.000001000.00000 84 D38 -0.00049 0.21096 0.000001000.00000 85 D39 0.00000 0.21860 0.000001000.00000 86 D40 0.01132 0.21543 0.000001000.00000 87 D41 -0.05439 -0.09722 0.000001000.00000 88 D42 -0.05235 -0.09621 0.000001000.00000 RFO step: Lambda0=6.014322429D-03 Lambda=-3.82845847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625378 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61216 0.00022 0.00000 0.00078 -0.00023 2.61193 R2 2.02996 -0.00031 0.00000 -0.00097 -0.00097 2.02899 R3 2.04261 -0.00482 0.00000 -0.01316 -0.00526 2.03736 R4 2.61216 0.00022 0.00000 0.00064 -0.00023 2.61193 R5 2.03468 -0.00008 0.00000 0.00069 0.00069 2.03536 R6 4.00214 0.00175 0.00000 0.01743 0.01846 4.02060 R7 2.02996 -0.00031 0.00000 -0.00097 -0.00097 2.02899 R8 2.04261 -0.00482 0.00000 -0.01316 -0.00526 2.03736 R9 2.61216 0.00022 0.00000 0.00078 -0.00023 2.61193 R10 2.04261 -0.00482 0.00000 -0.01316 -0.00526 2.03736 R11 2.02996 -0.00031 0.00000 -0.00097 -0.00097 2.02899 R12 2.61216 0.00022 0.00000 0.00064 -0.00023 2.61193 R13 2.03468 -0.00008 0.00000 0.00069 0.00069 2.03536 R14 2.04261 -0.00482 0.00000 -0.01316 -0.00526 2.03736 R15 2.02996 -0.00031 0.00000 -0.00097 -0.00097 2.02899 R16 4.00214 0.00175 0.00000 0.01743 0.01846 4.02060 A1 2.08492 0.00002 0.00000 0.00035 0.00014 2.08506 A2 2.06484 0.00052 0.00000 0.00704 0.00230 2.06713 A3 2.00929 -0.00064 0.00000 -0.00719 -0.00017 2.00913 A4 2.12226 -0.00024 0.00000 -0.00234 0.00057 2.12283 A5 2.04877 0.00013 0.00000 0.00300 0.00130 2.05007 A6 2.04877 0.00013 0.00000 0.00278 0.00130 2.05007 A7 1.81034 0.00001 0.00000 -0.00138 -0.00129 1.80905 A8 2.08492 0.00002 0.00000 0.00087 0.00014 2.08506 A9 2.06484 0.00052 0.00000 0.00659 0.00230 2.06713 A10 1.76173 0.00021 0.00000 -0.00059 -0.00156 1.76017 A11 1.60186 -0.00006 0.00000 0.00113 -0.00147 1.60039 A12 2.00929 -0.00064 0.00000 -0.00713 -0.00017 2.00913 A13 1.81034 0.00001 0.00000 -0.00096 -0.00129 1.80905 A14 1.60186 -0.00006 0.00000 0.00049 -0.00147 1.60039 A15 1.76173 0.00021 0.00000 -0.00011 -0.00156 1.76017 A16 2.06484 0.00052 0.00000 0.00704 0.00230 2.06713 A17 2.08492 0.00002 0.00000 0.00035 0.00014 2.08506 A18 2.00929 -0.00064 0.00000 -0.00719 -0.00017 2.00913 A19 2.12226 -0.00024 0.00000 -0.00234 0.00057 2.12283 A20 2.04877 0.00013 0.00000 0.00300 0.00130 2.05007 A21 2.04877 0.00013 0.00000 0.00278 0.00130 2.05007 A22 2.06484 0.00052 0.00000 0.00659 0.00230 2.06713 A23 2.08492 0.00002 0.00000 0.00087 0.00014 2.08506 A24 2.00929 -0.00064 0.00000 -0.00713 -0.00017 2.00913 A25 1.81034 0.00001 0.00000 -0.00096 -0.00129 1.80905 A26 1.76173 0.00021 0.00000 -0.00011 -0.00156 1.76017 A27 1.60186 -0.00006 0.00000 0.00049 -0.00147 1.60039 A28 1.81034 0.00001 0.00000 -0.00138 -0.00129 1.80905 A29 1.60186 -0.00006 0.00000 0.00113 -0.00147 1.60039 A30 1.76173 0.00021 0.00000 -0.00059 -0.00156 1.76017 D1 3.06010 0.00039 0.00000 0.00095 -0.00039 3.05971 D2 0.30336 0.00032 0.00000 -0.00970 -0.01004 0.29332 D3 -0.62087 0.00000 0.00000 -0.00082 0.00411 -0.61676 D4 2.90558 -0.00008 0.00000 -0.01147 -0.00553 2.90004 D5 -1.11857 -0.00011 0.00000 -0.00601 -0.00239 -1.12096 D6 -3.06010 -0.00039 0.00000 -0.00473 0.00039 -3.05971 D7 0.62087 0.00000 0.00000 -0.00324 -0.00411 0.61676 D8 1.63816 -0.00003 0.00000 0.00469 0.00726 1.64542 D9 -0.30336 -0.00032 0.00000 0.00597 0.01004 -0.29332 D10 -2.90558 0.00008 0.00000 0.00746 0.00553 -2.90004 D11 0.00000 0.00000 0.00000 0.00462 0.00000 0.00000 D12 2.08972 0.00052 0.00000 0.01195 0.00174 2.09146 D13 -2.16857 -0.00012 0.00000 0.00467 0.00103 -2.16754 D14 2.16857 0.00012 0.00000 0.00477 -0.00103 2.16754 D15 -2.02489 0.00064 0.00000 0.01210 0.00071 -2.02419 D16 0.00000 0.00000 0.00000 0.00482 0.00000 0.00000 D17 -2.08972 -0.00052 0.00000 -0.00236 -0.00174 -2.09146 D18 0.00000 0.00000 0.00000 0.00497 0.00000 0.00000 D19 2.02489 -0.00064 0.00000 -0.00232 -0.00071 2.02419 D20 1.11857 0.00011 0.00000 0.00159 0.00239 1.12096 D21 -1.63816 0.00003 0.00000 -0.00906 -0.00726 -1.64542 D22 -0.62087 0.00000 0.00000 -0.00082 0.00411 -0.61676 D23 2.90558 -0.00008 0.00000 -0.01147 -0.00553 2.90004 D24 3.06010 0.00039 0.00000 0.00095 -0.00039 3.05971 D25 0.30336 0.00032 0.00000 -0.00970 -0.01004 0.29332 D26 0.62087 0.00000 0.00000 -0.00324 -0.00411 0.61676 D27 -3.06010 -0.00039 0.00000 -0.00473 0.00039 -3.05971 D28 -2.90558 0.00008 0.00000 0.00746 0.00553 -2.90004 D29 -0.30336 -0.00032 0.00000 0.00597 0.01004 -0.29332 D30 1.11857 0.00011 0.00000 0.00159 0.00239 1.12096 D31 -1.63816 0.00003 0.00000 -0.00906 -0.00726 -1.64542 D32 0.00000 0.00000 0.00000 0.00462 0.00000 0.00000 D33 -2.08972 -0.00052 0.00000 -0.00236 -0.00174 -2.09146 D34 2.16857 0.00012 0.00000 0.00477 -0.00103 2.16754 D35 -2.16857 -0.00012 0.00000 0.00467 0.00103 -2.16754 D36 2.02489 -0.00064 0.00000 -0.00232 -0.00071 2.02419 D37 0.00000 0.00000 0.00000 0.00482 0.00000 0.00000 D38 2.08972 0.00052 0.00000 0.01195 0.00174 2.09146 D39 0.00000 0.00000 0.00000 0.00497 0.00000 0.00000 D40 -2.02489 0.00064 0.00000 0.01210 0.00071 -2.02419 D41 -1.11857 -0.00011 0.00000 -0.00601 -0.00239 -1.12096 D42 1.63816 -0.00003 0.00000 0.00469 0.00726 1.64542 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.016176 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-1.158518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061204 -0.523944 0.170175 2 6 0 0.088451 0.344315 1.235133 3 6 0 1.183054 0.277613 2.076442 4 6 0 0.987480 -1.626733 3.004845 5 6 0 -0.167093 -2.143968 2.448217 6 6 0 -0.256778 -2.428289 1.098578 7 1 0 -0.960497 -0.491313 -0.415512 8 1 0 -0.798119 0.826877 1.610905 9 1 0 -1.087942 -1.995188 2.986713 10 1 0 0.619685 -2.800444 0.592949 11 1 0 -1.193228 -2.757465 0.689278 12 1 0 0.821123 -0.838994 -0.363294 13 1 0 1.227669 0.918311 2.936869 14 1 0 2.138706 0.009798 1.655310 15 1 0 1.937267 -1.951652 2.611553 16 1 0 0.994938 -1.347840 4.041659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382175 0.000000 3 C 2.413405 1.382175 0.000000 4 C 3.217334 2.797350 2.127608 0.000000 5 C 2.797350 2.780005 2.797350 1.382175 0.000000 6 C 2.127608 2.797350 3.217334 2.413405 1.382175 7 H 1.073695 2.126780 3.375780 4.096661 3.400249 8 H 2.107952 1.077068 2.107952 3.339407 3.150429 9 H 3.339407 3.150429 3.339407 2.107952 1.077068 10 H 2.413463 3.253324 3.463029 2.707418 2.119433 11 H 2.557257 3.400249 4.096661 3.375780 2.126780 12 H 1.078122 2.119433 2.707418 3.463029 3.253324 13 H 3.375780 2.126780 1.073695 2.557257 3.400249 14 H 2.707418 2.119433 1.078122 2.413463 3.253324 15 H 3.463029 3.253324 2.413463 1.078122 2.119433 16 H 4.096661 3.400249 2.557257 1.073695 2.126780 6 7 8 9 10 6 C 0.000000 7 H 2.557257 0.000000 8 H 3.339407 2.422882 0.000000 9 H 2.107952 3.721964 3.152919 0.000000 10 H 1.078122 2.974231 4.025402 3.048693 0.000000 11 H 1.073695 2.531831 3.721964 2.422882 1.815979 12 H 2.413463 1.815979 3.048693 4.025402 2.191407 13 H 4.096661 4.244240 2.422882 3.721964 4.437651 14 H 3.463029 3.760914 3.048693 4.025402 3.366526 15 H 2.707418 4.437651 4.025402 3.048693 2.555628 16 H 3.375780 4.942038 3.721964 2.422882 3.760914 11 12 13 14 15 11 H 0.000000 12 H 2.974231 0.000000 13 H 4.942038 3.760914 0.000000 14 H 4.437651 2.555628 1.815979 0.000000 15 H 3.760914 3.366526 2.974231 2.191407 0.000000 16 H 4.244240 4.437651 2.531831 2.974231 1.815979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206703 1.063804 0.177639 2 6 0 0.000000 1.390002 -0.412165 3 6 0 -1.206703 1.063804 0.177639 4 6 0 -1.206703 -1.063804 0.177639 5 6 0 0.000000 -1.390002 -0.412165 6 6 0 1.206703 -1.063804 0.177639 7 1 0 2.122120 1.265915 -0.345795 8 1 0 0.000000 1.576459 -1.472972 9 1 0 0.000000 -1.576459 -1.472972 10 1 0 1.277814 -1.095703 1.252941 11 1 0 2.122120 -1.265915 -0.345795 12 1 0 1.277814 1.095703 1.252941 13 1 0 -2.122120 1.265915 -0.345795 14 1 0 -1.277814 1.095703 1.252941 15 1 0 -1.277814 -1.095703 1.252941 16 1 0 -2.122120 -1.265915 -0.345795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365649 3.7779493 2.3880104 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 229.0024894341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602677663 A.U. after 9 cycles Convg = 0.2200D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002885444 0.000355387 -0.000468986 2 6 -0.000915878 0.000477240 0.000397140 3 6 0.001611780 -0.000465112 -0.002420304 4 6 0.001466915 -0.001875693 -0.001732620 5 6 -0.000947072 0.000173499 0.000545219 6 6 0.002740579 -0.001055194 0.000218698 7 1 0.000466789 0.000151494 -0.000863993 8 1 0.000191655 -0.000736843 0.000184734 9 1 0.000324486 0.000556551 -0.000445819 10 1 -0.002818065 0.000900603 0.000499885 11 1 0.000364661 -0.000842953 -0.000379182 12 1 -0.002878536 0.000311785 0.000786945 13 1 0.000870438 0.000411526 -0.000245583 14 1 -0.002095988 0.000815906 0.001985849 15 1 -0.002035517 0.001404723 0.001698790 16 1 0.000768309 -0.000582921 0.000239228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885444 RMS 0.001277396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002836275 RMS 0.000673307 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 10 11 12 13 14 Eigenvalues --- 0.00600 0.01411 0.01415 0.02062 0.02845 Eigenvalues --- 0.04138 0.04164 0.05342 0.05539 0.06211 Eigenvalues --- 0.06274 0.06472 0.06691 0.06815 0.06905 Eigenvalues --- 0.07903 0.08208 0.08289 0.08420 0.08693 Eigenvalues --- 0.09870 0.10125 0.14943 0.14968 0.15207 Eigenvalues --- 0.15990 0.19306 0.25586 0.36006 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.37089 0.37927 0.39372 0.41521 Eigenvalues --- 0.43156 0.454051000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00306 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01140 0.00978 -0.00124 0.00000 A5 A6 A7 A8 A9 1 0.00468 -0.00468 -0.00920 0.01140 -0.00978 A10 A11 A12 A13 A14 1 -0.01050 0.01408 0.00124 0.00920 -0.01408 A15 A16 A17 A18 A19 1 0.01050 0.00978 -0.01140 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00468 -0.00468 -0.00978 0.01140 0.00124 A25 A26 A27 A28 A29 1 0.00920 0.01050 -0.01408 -0.00920 0.01408 A30 D1 D2 D3 D4 1 -0.01050 -0.08299 -0.08203 -0.08906 -0.08810 D5 D6 D7 D8 D9 1 -0.09704 -0.08299 -0.08906 -0.09608 -0.08203 D10 D11 D12 D13 D14 1 -0.08810 0.20344 0.21106 0.20791 0.20791 D15 D16 D17 D18 D19 1 0.21553 0.21239 0.21106 0.21868 0.21553 D20 D21 D22 D23 D24 1 -0.09704 -0.09608 -0.08906 -0.08810 -0.08299 D25 D26 D27 D28 D29 1 -0.08203 -0.08906 -0.08299 -0.08810 -0.08203 D30 D31 D32 D33 D34 1 -0.09704 -0.09608 0.20344 0.21106 0.20791 D35 D36 D37 D38 D39 1 0.20791 0.21553 0.21239 0.21106 0.21868 D40 D41 D42 1 0.21553 -0.09704 -0.09608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.00306 0.00000 0.00600 2 R2 0.00419 0.00000 0.00034 0.01411 3 R3 0.00346 0.00000 0.00000 0.01415 4 R4 -0.06453 -0.00306 0.00000 0.02062 5 R5 0.00000 0.00000 0.00037 0.02845 6 R6 0.57969 0.00000 0.00000 0.04138 7 R7 -0.00419 0.00000 0.00000 0.04164 8 R8 -0.00346 0.00000 0.00000 0.05342 9 R9 -0.06453 0.00306 0.00000 0.05539 10 R10 -0.00346 0.00000 0.00050 0.06211 11 R11 -0.00419 0.00000 0.00000 0.06274 12 R12 0.06453 -0.00306 0.00000 0.06472 13 R13 0.00000 0.00000 0.00000 0.06691 14 R14 0.00346 0.00000 0.00137 0.06815 15 R15 0.00419 0.00000 0.00000 0.06905 16 R16 -0.57969 0.00000 0.00000 0.07903 17 A1 -0.04617 -0.01140 0.00000 0.08208 18 A2 -0.02117 0.00978 0.00000 0.08289 19 A3 -0.01882 -0.00124 0.00158 0.08420 20 A4 0.00000 0.00000 0.00000 0.08693 21 A5 -0.00984 0.00468 0.00000 0.09870 22 A6 0.00984 -0.00468 -0.00016 0.10125 23 A7 -0.10820 -0.00920 0.00000 0.14943 24 A8 0.04617 0.01140 0.00000 0.14968 25 A9 0.02117 -0.00978 0.00083 0.15207 26 A10 -0.04656 -0.01050 0.00000 0.15990 27 A11 -0.00958 0.01408 0.00000 0.19306 28 A12 0.01882 0.00124 0.00048 0.25586 29 A13 -0.10820 0.00920 0.00176 0.36006 30 A14 -0.00958 -0.01408 0.00000 0.36030 31 A15 -0.04656 0.01050 0.00000 0.36030 32 A16 0.02117 0.00978 0.00000 0.36030 33 A17 0.04617 -0.01140 0.00000 0.36057 34 A18 0.01882 -0.00124 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00984 0.00468 0.00000 0.36367 37 A21 -0.00984 -0.00468 -0.00533 0.37089 38 A22 -0.02117 -0.00978 -0.00152 0.37927 39 A23 -0.04617 0.01140 0.00000 0.39372 40 A24 -0.01882 0.00124 0.00000 0.41521 41 A25 0.10820 0.00920 0.00000 0.43156 42 A26 0.04656 0.01050 -0.00055 0.45405 43 A27 0.00958 -0.01408 0.000001000.00000 44 A28 0.10820 -0.00920 0.000001000.00000 45 A29 0.00958 0.01408 0.000001000.00000 46 A30 0.04656 -0.01050 0.000001000.00000 47 D1 0.16591 -0.08299 0.000001000.00000 48 D2 0.16389 -0.08203 0.000001000.00000 49 D3 -0.01365 -0.08906 0.000001000.00000 50 D4 -0.01566 -0.08810 0.000001000.00000 51 D5 0.05442 -0.09704 0.000001000.00000 52 D6 0.16591 -0.08299 0.000001000.00000 53 D7 -0.01365 -0.08906 0.000001000.00000 54 D8 0.05241 -0.09608 0.000001000.00000 55 D9 0.16389 -0.08203 0.000001000.00000 56 D10 -0.01566 -0.08810 0.000001000.00000 57 D11 0.00000 0.20344 0.000001000.00000 58 D12 0.00049 0.21106 0.000001000.00000 59 D13 0.01173 0.20791 0.000001000.00000 60 D14 -0.01173 0.20791 0.000001000.00000 61 D15 -0.01124 0.21553 0.000001000.00000 62 D16 0.00000 0.21239 0.000001000.00000 63 D17 -0.00049 0.21106 0.000001000.00000 64 D18 0.00000 0.21868 0.000001000.00000 65 D19 0.01124 0.21553 0.000001000.00000 66 D20 -0.05442 -0.09704 0.000001000.00000 67 D21 -0.05241 -0.09608 0.000001000.00000 68 D22 0.01365 -0.08906 0.000001000.00000 69 D23 0.01566 -0.08810 0.000001000.00000 70 D24 -0.16591 -0.08299 0.000001000.00000 71 D25 -0.16389 -0.08203 0.000001000.00000 72 D26 0.01365 -0.08906 0.000001000.00000 73 D27 -0.16591 -0.08299 0.000001000.00000 74 D28 0.01566 -0.08810 0.000001000.00000 75 D29 -0.16389 -0.08203 0.000001000.00000 76 D30 0.05442 -0.09704 0.000001000.00000 77 D31 0.05241 -0.09608 0.000001000.00000 78 D32 0.00000 0.20344 0.000001000.00000 79 D33 0.00049 0.21106 0.000001000.00000 80 D34 0.01173 0.20791 0.000001000.00000 81 D35 -0.01173 0.20791 0.000001000.00000 82 D36 -0.01124 0.21553 0.000001000.00000 83 D37 0.00000 0.21239 0.000001000.00000 84 D38 -0.00049 0.21106 0.000001000.00000 85 D39 0.00000 0.21868 0.000001000.00000 86 D40 0.01124 0.21553 0.000001000.00000 87 D41 -0.05442 -0.09704 0.000001000.00000 88 D42 -0.05241 -0.09608 0.000001000.00000 RFO step: Lambda0=5.999643053D-03 Lambda=-1.71050521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459061 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 0.00003 0.00000 -0.00008 -0.00125 2.61068 R2 2.02899 0.00008 0.00000 0.00031 0.00031 2.02930 R3 2.03736 -0.00284 0.00000 -0.00746 0.00174 2.03909 R4 2.61193 0.00003 0.00000 -0.00024 -0.00125 2.61068 R5 2.03536 -0.00042 0.00000 -0.00090 -0.00091 2.03446 R6 4.02060 0.00074 0.00000 0.01065 0.01183 4.03243 R7 2.02899 0.00008 0.00000 0.00031 0.00031 2.02930 R8 2.03736 -0.00284 0.00000 -0.00746 0.00174 2.03909 R9 2.61193 0.00003 0.00000 -0.00008 -0.00125 2.61068 R10 2.03736 -0.00284 0.00000 -0.00746 0.00174 2.03909 R11 2.02899 0.00008 0.00000 0.00031 0.00031 2.02930 R12 2.61193 0.00003 0.00000 -0.00024 -0.00125 2.61068 R13 2.03536 -0.00042 0.00000 -0.00090 -0.00091 2.03446 R14 2.03736 -0.00284 0.00000 -0.00746 0.00174 2.03909 R15 2.02899 0.00008 0.00000 0.00031 0.00031 2.02930 R16 4.02060 0.00074 0.00000 0.01065 0.01183 4.03243 A1 2.08506 0.00005 0.00000 0.00174 0.00149 2.08655 A2 2.06713 0.00048 0.00000 0.00661 0.00107 2.06821 A3 2.00913 -0.00056 0.00000 -0.00586 0.00225 2.01137 A4 2.12283 0.00007 0.00000 -0.00064 0.00276 2.12559 A5 2.05007 -0.00003 0.00000 0.00163 -0.00033 2.04974 A6 2.05007 -0.00003 0.00000 0.00138 -0.00033 2.04974 A7 1.80905 -0.00007 0.00000 -0.00345 -0.00334 1.80570 A8 2.08506 0.00005 0.00000 0.00234 0.00149 2.08655 A9 2.06713 0.00048 0.00000 0.00609 0.00107 2.06821 A10 1.76017 0.00025 0.00000 -0.00035 -0.00147 1.75869 A11 1.60039 -0.00015 0.00000 -0.00161 -0.00459 1.59580 A12 2.00913 -0.00056 0.00000 -0.00579 0.00225 2.01137 A13 1.80905 -0.00007 0.00000 -0.00296 -0.00334 1.80570 A14 1.60039 -0.00015 0.00000 -0.00235 -0.00459 1.59580 A15 1.76017 0.00025 0.00000 0.00020 -0.00147 1.75869 A16 2.06713 0.00048 0.00000 0.00661 0.00107 2.06821 A17 2.08506 0.00005 0.00000 0.00174 0.00149 2.08655 A18 2.00913 -0.00056 0.00000 -0.00586 0.00225 2.01137 A19 2.12283 0.00007 0.00000 -0.00064 0.00276 2.12559 A20 2.05007 -0.00003 0.00000 0.00163 -0.00033 2.04974 A21 2.05007 -0.00003 0.00000 0.00138 -0.00033 2.04974 A22 2.06713 0.00048 0.00000 0.00609 0.00107 2.06821 A23 2.08506 0.00005 0.00000 0.00234 0.00149 2.08655 A24 2.00913 -0.00056 0.00000 -0.00579 0.00225 2.01137 A25 1.80905 -0.00007 0.00000 -0.00296 -0.00334 1.80570 A26 1.76017 0.00025 0.00000 0.00020 -0.00147 1.75869 A27 1.60039 -0.00015 0.00000 -0.00235 -0.00459 1.59580 A28 1.80905 -0.00007 0.00000 -0.00345 -0.00334 1.80570 A29 1.60039 -0.00015 0.00000 -0.00161 -0.00459 1.59580 A30 1.76017 0.00025 0.00000 -0.00035 -0.00147 1.75869 D1 3.05971 0.00040 0.00000 0.00358 0.00202 3.06173 D2 0.29332 0.00037 0.00000 -0.00384 -0.00423 0.28909 D3 -0.61676 0.00017 0.00000 0.00687 0.01253 -0.60423 D4 2.90004 0.00014 0.00000 -0.00055 0.00628 2.90632 D5 -1.12096 -0.00012 0.00000 -0.00966 -0.00548 -1.12645 D6 -3.05971 -0.00040 0.00000 -0.00794 -0.00202 -3.06173 D7 0.61676 -0.00017 0.00000 -0.01155 -0.01253 0.60423 D8 1.64542 -0.00009 0.00000 -0.00220 0.00077 1.64619 D9 -0.29332 -0.00037 0.00000 -0.00047 0.00423 -0.28909 D10 -2.90004 -0.00014 0.00000 -0.00409 -0.00628 -2.90632 D11 0.00000 0.00000 0.00000 0.00535 0.00000 0.00000 D12 2.09146 0.00044 0.00000 0.01103 -0.00079 2.09066 D13 -2.16754 -0.00013 0.00000 0.00452 0.00030 -2.16725 D14 2.16754 0.00013 0.00000 0.00642 -0.00030 2.16725 D15 -2.02419 0.00058 0.00000 0.01210 -0.00109 -2.02528 D16 0.00000 0.00000 0.00000 0.00559 0.00000 0.00000 D17 -2.09146 -0.00044 0.00000 0.00007 0.00079 -2.09066 D18 0.00000 0.00000 0.00000 0.00575 0.00000 0.00000 D19 2.02419 -0.00058 0.00000 -0.00077 0.00109 2.02528 D20 1.12096 0.00012 0.00000 0.00456 0.00548 1.12645 D21 -1.64542 0.00009 0.00000 -0.00286 -0.00077 -1.64619 D22 -0.61676 0.00017 0.00000 0.00687 0.01253 -0.60423 D23 2.90004 0.00014 0.00000 -0.00055 0.00628 2.90632 D24 3.05971 0.00040 0.00000 0.00358 0.00202 3.06173 D25 0.29332 0.00037 0.00000 -0.00384 -0.00423 0.28909 D26 0.61676 -0.00017 0.00000 -0.01155 -0.01253 0.60423 D27 -3.05971 -0.00040 0.00000 -0.00794 -0.00202 -3.06173 D28 -2.90004 -0.00014 0.00000 -0.00409 -0.00628 -2.90632 D29 -0.29332 -0.00037 0.00000 -0.00047 0.00423 -0.28909 D30 1.12096 0.00012 0.00000 0.00456 0.00548 1.12645 D31 -1.64542 0.00009 0.00000 -0.00286 -0.00077 -1.64619 D32 0.00000 0.00000 0.00000 0.00535 0.00000 0.00000 D33 -2.09146 -0.00044 0.00000 0.00007 0.00079 -2.09066 D34 2.16754 0.00013 0.00000 0.00642 -0.00030 2.16725 D35 -2.16754 -0.00013 0.00000 0.00452 0.00030 -2.16725 D36 2.02419 -0.00058 0.00000 -0.00077 0.00109 2.02528 D37 0.00000 0.00000 0.00000 0.00559 0.00000 0.00000 D38 2.09146 0.00044 0.00000 0.01103 -0.00079 2.09066 D39 0.00000 0.00000 0.00000 0.00575 0.00000 0.00000 D40 -2.02419 0.00058 0.00000 0.01210 -0.00109 -2.02528 D41 -1.12096 -0.00012 0.00000 -0.00966 -0.00548 -1.12645 D42 1.64542 -0.00009 0.00000 -0.00220 0.00077 1.64619 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.006326 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy= 1.663869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062328 -0.520828 0.169155 2 6 0 0.086838 0.343472 1.236541 3 6 0 1.182291 0.280960 2.075975 4 6 0 0.986142 -1.628989 3.007110 5 6 0 -0.168427 -2.142095 2.448300 6 6 0 -0.258477 -2.430777 1.100290 7 1 0 -0.962272 -0.489527 -0.415907 8 1 0 -0.799555 0.825055 1.612608 9 1 0 -1.088917 -1.992524 2.986229 10 1 0 0.619833 -2.798571 0.592721 11 1 0 -1.195299 -2.758557 0.690287 12 1 0 0.820942 -0.840324 -0.361960 13 1 0 1.226547 0.920519 2.937476 14 1 0 2.137991 0.008124 1.655825 15 1 0 1.936881 -1.950124 2.610506 16 1 0 0.993520 -1.348511 4.043669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.414105 1.381513 0.000000 4 C 3.222002 2.798976 2.133868 0.000000 5 C 2.798976 2.776971 2.798976 1.381513 0.000000 6 C 2.133868 2.798976 3.222002 2.414105 1.381513 7 H 1.073861 2.127228 3.376726 4.100211 3.400713 8 H 2.106766 1.076587 2.106766 3.340012 3.146536 9 H 3.340012 3.146536 3.340012 2.106766 1.076587 10 H 2.415132 3.251311 3.464090 2.707652 2.120257 11 H 2.561763 3.400713 4.100211 3.376726 2.127228 12 H 1.079040 2.120257 2.707652 3.464090 3.251311 13 H 3.376726 2.127228 1.073861 2.561763 3.400713 14 H 2.707652 2.120257 1.079040 2.415132 3.251311 15 H 3.464090 3.251311 2.415132 1.079040 2.120257 16 H 4.100211 3.400713 2.561763 1.073861 2.127228 6 7 8 9 10 6 C 0.000000 7 H 2.561763 0.000000 8 H 3.340012 2.422700 0.000000 9 H 2.106766 3.721501 3.147907 0.000000 10 H 1.079040 2.975243 4.023121 3.049331 0.000000 11 H 1.073861 2.535047 3.721501 2.422700 1.818192 12 H 2.415132 1.818192 3.049331 4.023121 2.187829 13 H 4.100211 4.245507 2.422700 3.721501 4.438199 14 H 3.464090 3.761830 3.049331 4.023121 3.363411 15 H 2.707652 4.438199 4.023121 3.049331 2.554592 16 H 3.376726 4.944774 3.721501 2.422700 3.761830 11 12 13 14 15 11 H 0.000000 12 H 2.975243 0.000000 13 H 4.944774 3.761830 0.000000 14 H 4.438199 2.554592 1.818192 0.000000 15 H 3.761830 3.363411 2.975243 2.187829 0.000000 16 H 4.245507 4.438199 2.535047 2.975243 1.818192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.207053 1.066934 0.177653 2 6 0 0.000000 1.388485 -0.412437 3 6 0 -1.207053 1.066934 0.177653 4 6 0 -1.207053 -1.066934 0.177653 5 6 0 0.000000 -1.388485 -0.412437 6 6 0 1.207053 -1.066934 0.177653 7 1 0 2.122754 1.267523 -0.346210 8 1 0 0.000000 1.573954 -1.472928 9 1 0 0.000000 -1.573954 -1.472928 10 1 0 1.277296 -1.093914 1.254066 11 1 0 2.122754 -1.267523 -0.346210 12 1 0 1.277296 1.093914 1.254066 13 1 0 -2.122754 1.267523 -0.346210 14 1 0 -1.277296 1.093914 1.254066 15 1 0 -1.277296 -1.093914 1.254066 16 1 0 -2.122754 -1.267523 -0.346210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339652 3.7717039 2.3851960 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 228.9221929321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602664789 A.U. after 8 cycles Convg = 0.8437D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003394998 -0.000607315 -0.000492106 2 6 -0.000725769 0.001215115 -0.000037213 3 6 0.002198972 -0.001377799 -0.002324479 4 6 0.002202056 -0.001347770 -0.002339119 5 6 -0.000916439 -0.000641481 0.000867911 6 6 0.003398082 -0.000577286 -0.000506746 7 1 0.000704042 0.000196676 -0.000803836 8 1 -0.000096271 -0.000537317 0.000288772 9 1 0.000016939 0.000565029 -0.000248642 10 1 -0.003550803 0.000787589 0.000947102 11 1 0.000595295 -0.000862215 -0.000287607 12 1 -0.003544418 0.000849764 0.000916790 13 1 0.000917097 0.000333928 -0.000477424 14 1 -0.002697872 0.001395112 0.002213741 15 1 -0.002704258 0.001332937 0.002244053 16 1 0.000808350 -0.000724964 0.000038805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550803 RMS 0.001544777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003604218 RMS 0.000829899 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 9 10 11 12 13 14 15 Eigenvalues --- 0.00600 0.01421 0.01584 0.02024 0.02057 Eigenvalues --- 0.04141 0.04148 0.05329 0.05544 0.06120 Eigenvalues --- 0.06292 0.06458 0.06666 0.06853 0.06896 Eigenvalues --- 0.07901 0.08201 0.08287 0.08296 0.08698 Eigenvalues --- 0.09837 0.10137 0.14979 0.15002 0.15180 Eigenvalues --- 0.15936 0.19294 0.24888 0.35984 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.37363 0.37851 0.39373 0.41523 Eigenvalues --- 0.43168 0.451391000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01145 0.00988 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00459 -0.00459 -0.00921 0.01145 -0.00988 A10 A11 A12 A13 A14 1 -0.01056 0.01414 0.00123 0.00921 -0.01414 A15 A16 A17 A18 A19 1 0.01056 0.00988 -0.01145 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00459 -0.00459 -0.00988 0.01145 0.00123 A25 A26 A27 A28 A29 1 0.00921 0.01056 -0.01414 -0.00921 0.01414 A30 D1 D2 D3 D4 1 -0.01056 -0.08288 -0.08196 -0.08896 -0.08804 D5 D6 D7 D8 D9 1 -0.09703 -0.08288 -0.08896 -0.09611 -0.08196 D10 D11 D12 D13 D14 1 -0.08804 0.20334 0.21106 0.20791 0.20791 D15 D16 D17 D18 D19 1 0.21562 0.21247 0.21106 0.21877 0.21562 D20 D21 D22 D23 D24 1 -0.09703 -0.09611 -0.08896 -0.08804 -0.08288 D25 D26 D27 D28 D29 1 -0.08196 -0.08896 -0.08288 -0.08804 -0.08196 D30 D31 D32 D33 D34 1 -0.09703 -0.09611 0.20334 0.21106 0.20791 D35 D36 D37 D38 D39 1 0.20791 0.21562 0.21247 0.21106 0.21877 D40 D41 D42 1 0.21562 -0.09703 -0.09611 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.00307 0.00000 0.00600 2 R2 0.00419 0.00000 0.00000 0.01421 3 R3 0.00346 0.00000 0.00023 0.01584 4 R4 -0.06456 -0.00307 -0.00035 0.02024 5 R5 0.00000 0.00000 0.00000 0.02057 6 R6 0.57962 0.00000 0.00000 0.04141 7 R7 -0.00419 0.00000 0.00000 0.04148 8 R8 -0.00346 0.00000 0.00000 0.05329 9 R9 -0.06456 0.00307 0.00000 0.05544 10 R10 -0.00346 0.00000 0.00066 0.06120 11 R11 -0.00419 0.00000 0.00000 0.06292 12 R12 0.06456 -0.00307 0.00000 0.06458 13 R13 0.00000 0.00000 0.00000 0.06666 14 R14 0.00346 0.00000 0.00178 0.06853 15 R15 0.00419 0.00000 0.00000 0.06896 16 R16 -0.57962 0.00000 0.00000 0.07901 17 A1 -0.04562 -0.01145 0.00000 0.08201 18 A2 -0.02045 0.00988 0.00000 0.08287 19 A3 -0.01834 -0.00123 0.00114 0.08296 20 A4 0.00000 0.00000 0.00000 0.08698 21 A5 -0.00993 0.00459 0.00000 0.09837 22 A6 0.00993 -0.00459 0.00038 0.10137 23 A7 -0.10823 -0.00921 0.00000 0.14979 24 A8 0.04562 0.01145 0.00000 0.15002 25 A9 0.02045 -0.00988 0.00128 0.15180 26 A10 -0.04643 -0.01056 0.00000 0.15936 27 A11 -0.00950 0.01414 0.00000 0.19294 28 A12 0.01834 0.00123 0.00013 0.24888 29 A13 -0.10823 0.00921 0.00201 0.35984 30 A14 -0.00950 -0.01414 0.00000 0.36030 31 A15 -0.04643 0.01056 0.00000 0.36030 32 A16 0.02045 0.00988 0.00000 0.36030 33 A17 0.04562 -0.01145 0.00000 0.36057 34 A18 0.01834 -0.00123 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00993 0.00459 0.00000 0.36367 37 A21 -0.00993 -0.00459 -0.00680 0.37363 38 A22 -0.02045 -0.00988 0.00186 0.37851 39 A23 -0.04562 0.01145 0.00000 0.39373 40 A24 -0.01834 0.00123 0.00000 0.41523 41 A25 0.10823 0.00921 0.00000 0.43168 42 A26 0.04643 0.01056 -0.00012 0.45139 43 A27 0.00950 -0.01414 0.000001000.00000 44 A28 0.10823 -0.00921 0.000001000.00000 45 A29 0.00950 0.01414 0.000001000.00000 46 A30 0.04643 -0.01056 0.000001000.00000 47 D1 0.16610 -0.08288 0.000001000.00000 48 D2 0.16411 -0.08196 0.000001000.00000 49 D3 -0.01379 -0.08896 0.000001000.00000 50 D4 -0.01579 -0.08804 0.000001000.00000 51 D5 0.05440 -0.09703 0.000001000.00000 52 D6 0.16610 -0.08288 0.000001000.00000 53 D7 -0.01379 -0.08896 0.000001000.00000 54 D8 0.05241 -0.09611 0.000001000.00000 55 D9 0.16411 -0.08196 0.000001000.00000 56 D10 -0.01579 -0.08804 0.000001000.00000 57 D11 0.00000 0.20334 0.000001000.00000 58 D12 0.00060 0.21106 0.000001000.00000 59 D13 0.01168 0.20791 0.000001000.00000 60 D14 -0.01168 0.20791 0.000001000.00000 61 D15 -0.01107 0.21562 0.000001000.00000 62 D16 0.00000 0.21247 0.000001000.00000 63 D17 -0.00060 0.21106 0.000001000.00000 64 D18 0.00000 0.21877 0.000001000.00000 65 D19 0.01107 0.21562 0.000001000.00000 66 D20 -0.05440 -0.09703 0.000001000.00000 67 D21 -0.05241 -0.09611 0.000001000.00000 68 D22 0.01379 -0.08896 0.000001000.00000 69 D23 0.01579 -0.08804 0.000001000.00000 70 D24 -0.16610 -0.08288 0.000001000.00000 71 D25 -0.16411 -0.08196 0.000001000.00000 72 D26 0.01379 -0.08896 0.000001000.00000 73 D27 -0.16610 -0.08288 0.000001000.00000 74 D28 0.01579 -0.08804 0.000001000.00000 75 D29 -0.16411 -0.08196 0.000001000.00000 76 D30 0.05440 -0.09703 0.000001000.00000 77 D31 0.05241 -0.09611 0.000001000.00000 78 D32 0.00000 0.20334 0.000001000.00000 79 D33 0.00060 0.21106 0.000001000.00000 80 D34 0.01168 0.20791 0.000001000.00000 81 D35 -0.01168 0.20791 0.000001000.00000 82 D36 -0.01107 0.21562 0.000001000.00000 83 D37 0.00000 0.21247 0.000001000.00000 84 D38 -0.00060 0.21106 0.000001000.00000 85 D39 0.00000 0.21877 0.000001000.00000 86 D40 0.01107 0.21562 0.000001000.00000 87 D41 -0.05440 -0.09703 0.000001000.00000 88 D42 -0.05241 -0.09611 0.000001000.00000 RFO step: Lambda0=5.999369560D-03 Lambda=-2.34227066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480386 RMS(Int)= 0.00001750 Iteration 2 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00015 0.00000 0.00039 -0.00051 2.61017 R2 2.02930 -0.00015 0.00000 -0.00015 -0.00015 2.02915 R3 2.03909 -0.00360 0.00000 -0.00932 -0.00229 2.03680 R4 2.61068 0.00015 0.00000 0.00027 -0.00051 2.61017 R5 2.03446 -0.00006 0.00000 -0.00004 -0.00004 2.03442 R6 4.03243 0.00082 0.00000 0.00876 0.00967 4.04209 R7 2.02930 -0.00015 0.00000 -0.00015 -0.00015 2.02915 R8 2.03909 -0.00360 0.00000 -0.00932 -0.00229 2.03680 R9 2.61068 0.00015 0.00000 0.00039 -0.00051 2.61017 R10 2.03909 -0.00360 0.00000 -0.00932 -0.00229 2.03680 R11 2.02930 -0.00015 0.00000 -0.00015 -0.00015 2.02915 R12 2.61068 0.00015 0.00000 0.00027 -0.00051 2.61017 R13 2.03446 -0.00006 0.00000 -0.00004 -0.00004 2.03442 R14 2.03909 -0.00360 0.00000 -0.00932 -0.00229 2.03680 R15 2.02930 -0.00015 0.00000 -0.00015 -0.00015 2.02915 R16 4.03243 0.00082 0.00000 0.00876 0.00967 4.04209 A1 2.08655 0.00001 0.00000 0.00136 0.00117 2.08772 A2 2.06821 0.00043 0.00000 0.00595 0.00171 2.06992 A3 2.01137 -0.00062 0.00000 -0.00743 -0.00124 2.01013 A4 2.12559 -0.00033 0.00000 -0.00352 -0.00091 2.12468 A5 2.04974 0.00015 0.00000 0.00189 0.00040 2.05014 A6 2.04974 0.00015 0.00000 0.00170 0.00040 2.05014 A7 1.80570 0.00006 0.00000 -0.00205 -0.00198 1.80372 A8 2.08655 0.00001 0.00000 0.00182 0.00117 2.08772 A9 2.06821 0.00043 0.00000 0.00555 0.00171 2.06992 A10 1.75869 0.00024 0.00000 0.00058 -0.00028 1.75842 A11 1.59580 0.00003 0.00000 0.00121 -0.00106 1.59474 A12 2.01137 -0.00062 0.00000 -0.00739 -0.00124 2.01013 A13 1.80570 0.00006 0.00000 -0.00168 -0.00198 1.80372 A14 1.59580 0.00003 0.00000 0.00064 -0.00106 1.59474 A15 1.75869 0.00024 0.00000 0.00100 -0.00028 1.75842 A16 2.06821 0.00043 0.00000 0.00595 0.00171 2.06992 A17 2.08655 0.00001 0.00000 0.00136 0.00117 2.08772 A18 2.01137 -0.00062 0.00000 -0.00743 -0.00124 2.01013 A19 2.12559 -0.00033 0.00000 -0.00352 -0.00091 2.12468 A20 2.04974 0.00015 0.00000 0.00189 0.00040 2.05014 A21 2.04974 0.00015 0.00000 0.00170 0.00040 2.05014 A22 2.06821 0.00043 0.00000 0.00555 0.00171 2.06992 A23 2.08655 0.00001 0.00000 0.00182 0.00117 2.08772 A24 2.01137 -0.00062 0.00000 -0.00739 -0.00124 2.01013 A25 1.80570 0.00006 0.00000 -0.00168 -0.00198 1.80372 A26 1.75869 0.00024 0.00000 0.00100 -0.00028 1.75842 A27 1.59580 0.00003 0.00000 0.00064 -0.00106 1.59474 A28 1.80570 0.00006 0.00000 -0.00205 -0.00198 1.80372 A29 1.59580 0.00003 0.00000 0.00121 -0.00106 1.59474 A30 1.75869 0.00024 0.00000 0.00058 -0.00028 1.75842 D1 3.06173 0.00041 0.00000 0.00466 0.00349 3.06522 D2 0.28909 0.00049 0.00000 0.00402 0.00373 0.29282 D3 -0.60423 -0.00014 0.00000 0.00221 0.00653 -0.59770 D4 2.90632 -0.00006 0.00000 0.00157 0.00677 2.91309 D5 -1.12645 -0.00007 0.00000 -0.00784 -0.00466 -1.13111 D6 -3.06173 -0.00041 0.00000 -0.00799 -0.00349 -3.06522 D7 0.60423 0.00014 0.00000 -0.00578 -0.00653 0.59770 D8 1.64619 -0.00015 0.00000 -0.00717 -0.00491 1.64128 D9 -0.28909 -0.00049 0.00000 -0.00731 -0.00373 -0.29282 D10 -2.90632 0.00006 0.00000 -0.00511 -0.00677 -2.91309 D11 0.00000 0.00000 0.00000 0.00408 0.00000 0.00000 D12 2.09066 0.00047 0.00000 0.01019 0.00115 2.09181 D13 -2.16725 -0.00013 0.00000 0.00283 -0.00039 -2.16764 D14 2.16725 0.00013 0.00000 0.00552 0.00039 2.16764 D15 -2.02528 0.00060 0.00000 0.01162 0.00154 -2.02373 D16 0.00000 0.00000 0.00000 0.00427 0.00000 0.00000 D17 -2.09066 -0.00047 0.00000 -0.00171 -0.00115 -2.09181 D18 0.00000 0.00000 0.00000 0.00439 0.00000 0.00000 D19 2.02528 -0.00060 0.00000 -0.00296 -0.00154 2.02373 D20 1.12645 0.00007 0.00000 0.00395 0.00466 1.13111 D21 -1.64619 0.00015 0.00000 0.00331 0.00491 -1.64128 D22 -0.60423 -0.00014 0.00000 0.00221 0.00653 -0.59770 D23 2.90632 -0.00006 0.00000 0.00157 0.00677 2.91309 D24 3.06173 0.00041 0.00000 0.00466 0.00349 3.06522 D25 0.28909 0.00049 0.00000 0.00402 0.00373 0.29282 D26 0.60423 0.00014 0.00000 -0.00578 -0.00653 0.59770 D27 -3.06173 -0.00041 0.00000 -0.00799 -0.00349 -3.06522 D28 -2.90632 0.00006 0.00000 -0.00511 -0.00677 -2.91309 D29 -0.28909 -0.00049 0.00000 -0.00731 -0.00373 -0.29282 D30 1.12645 0.00007 0.00000 0.00395 0.00466 1.13111 D31 -1.64619 0.00015 0.00000 0.00331 0.00491 -1.64128 D32 0.00000 0.00000 0.00000 0.00408 0.00000 0.00000 D33 -2.09066 -0.00047 0.00000 -0.00171 -0.00115 -2.09181 D34 2.16725 0.00013 0.00000 0.00552 0.00039 2.16764 D35 -2.16725 -0.00013 0.00000 0.00283 -0.00039 -2.16764 D36 2.02528 -0.00060 0.00000 -0.00296 -0.00154 2.02373 D37 0.00000 0.00000 0.00000 0.00427 0.00000 0.00000 D38 2.09066 0.00047 0.00000 0.01019 0.00115 2.09181 D39 0.00000 0.00000 0.00000 0.00439 0.00000 0.00000 D40 -2.02528 0.00060 0.00000 0.01162 0.00154 -2.02373 D41 -1.12645 -0.00007 0.00000 -0.00784 -0.00466 -1.13111 D42 1.64619 -0.00015 0.00000 -0.00717 -0.00491 1.64128 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.011327 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-5.611241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062276 -0.518198 0.168698 2 6 0 0.084700 0.344065 1.237687 3 6 0 1.181787 0.283232 2.074667 4 6 0 0.985168 -1.631296 3.008034 5 6 0 -0.170535 -2.141206 2.449301 6 6 0 -0.258896 -2.432727 1.102065 7 1 0 -0.961270 -0.488004 -0.417733 8 1 0 -0.802963 0.821085 1.616502 9 1 0 -1.091302 -1.986530 2.985266 10 1 0 0.618761 -2.798982 0.594823 11 1 0 -1.194711 -2.761066 0.690426 12 1 0 0.820125 -0.838258 -0.361065 13 1 0 1.227983 0.922321 2.936313 14 1 0 2.136171 0.009544 1.655186 15 1 0 1.934807 -1.951179 2.611074 16 1 0 0.994542 -1.350741 4.044472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381245 0.000000 3 C 2.413027 1.381245 0.000000 4 C 3.224586 2.801254 2.138984 0.000000 5 C 2.801254 2.776639 2.801254 1.381245 0.000000 6 C 2.138984 2.801254 3.224586 2.413027 1.381245 7 H 1.073780 2.127630 3.376323 4.102636 3.402679 8 H 2.106760 1.076567 2.106760 3.338854 3.141446 9 H 3.338854 3.141446 3.338854 2.106760 1.076567 10 H 2.418133 3.252266 3.465109 2.705796 2.120081 11 H 2.566138 3.402679 4.102636 3.376323 2.127630 12 H 1.077830 2.120081 2.705796 3.465109 3.252266 13 H 3.376323 2.127630 1.073780 2.566138 3.402679 14 H 2.705796 2.120081 1.077830 2.418133 3.252266 15 H 3.465109 3.252266 2.418133 1.077830 2.120081 16 H 4.102636 3.402679 2.566138 1.073780 2.127630 6 7 8 9 10 6 C 0.000000 7 H 2.566138 0.000000 8 H 3.338854 2.424230 0.000000 9 H 2.106760 3.720604 3.136774 0.000000 10 H 1.077830 2.976976 4.021195 3.049362 0.000000 11 H 1.073780 2.539551 3.720604 2.424230 1.816386 12 H 2.418133 1.816386 3.049362 4.021195 2.190595 13 H 4.102636 4.246348 2.424230 3.720604 4.438673 14 H 3.465109 3.760145 3.049362 4.021195 3.363736 15 H 2.705796 4.438673 4.021195 3.049362 2.552649 16 H 3.376323 4.947807 3.720604 2.424230 3.760145 11 12 13 14 15 11 H 0.000000 12 H 2.976976 0.000000 13 H 4.947807 3.760145 0.000000 14 H 4.438673 2.552649 1.816386 0.000000 15 H 3.760145 3.363736 2.976976 2.190595 0.000000 16 H 4.246348 4.438673 2.539551 2.976976 1.816386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206514 1.069492 0.178236 2 6 0 0.000000 1.388320 -0.413803 3 6 0 -1.206514 1.069492 0.178236 4 6 0 -1.206514 -1.069492 0.178236 5 6 0 0.000000 -1.388320 -0.413803 6 6 0 1.206514 -1.069492 0.178236 7 1 0 2.123174 1.269776 -0.343898 8 1 0 0.000000 1.568387 -1.475204 9 1 0 0.000000 -1.568387 -1.475204 10 1 0 1.276324 -1.095297 1.253494 11 1 0 2.123174 -1.269776 -0.343898 12 1 0 1.276324 1.095297 1.253494 13 1 0 -2.123174 1.269776 -0.343898 14 1 0 -1.276324 1.095297 1.253494 15 1 0 -1.276324 -1.095297 1.253494 16 1 0 -2.123174 -1.269776 -0.343898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350596 3.7635695 2.3831034 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 228.8672194021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602724029 A.U. after 8 cycles Convg = 0.8105D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435704 -0.000764352 -0.000196129 2 6 -0.000440451 0.000933069 -0.000104850 3 6 0.001562366 -0.001326959 -0.001534127 4 6 0.001631246 -0.000656259 -0.001861105 5 6 -0.000594958 -0.000571395 0.000628603 6 6 0.002504584 -0.000093651 -0.000523108 7 1 0.000531700 0.000170860 -0.000662100 8 1 -0.000001405 -0.000314323 0.000133085 9 1 0.000061017 0.000293500 -0.000163240 10 1 -0.002738440 0.000494492 0.000714725 11 1 0.000441484 -0.000707591 -0.000233839 12 1 -0.002716195 0.000711095 0.000609127 13 1 0.000729778 0.000298462 -0.000358634 14 1 -0.002011873 0.001164821 0.001688183 15 1 -0.002034118 0.000948218 0.001793781 16 1 0.000639562 -0.000579989 0.000069627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738440 RMS 0.001160319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002734251 RMS 0.000630699 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 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00600 0.01425 0.01691 0.02058 0.02111 Eigenvalues --- 0.04135 0.04150 0.05322 0.05544 0.06138 Eigenvalues --- 0.06296 0.06455 0.06651 0.06842 0.06893 Eigenvalues --- 0.07898 0.08191 0.08196 0.08283 0.08696 Eigenvalues --- 0.09822 0.10196 0.14976 0.14998 0.15072 Eigenvalues --- 0.15905 0.19268 0.24582 0.35969 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.37245 0.37902 0.39377 0.41516 Eigenvalues --- 0.43174 0.450871000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01146 0.00990 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00459 -0.00459 -0.00925 0.01146 -0.00990 A10 A11 A12 A13 A14 1 -0.01058 0.01417 0.00123 0.00925 -0.01417 A15 A16 A17 A18 A19 1 0.01058 0.00990 -0.01146 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00459 -0.00459 -0.00990 0.01146 0.00123 A25 A26 A27 A28 A29 1 0.00925 0.01058 -0.01417 -0.00925 0.01417 A30 D1 D2 D3 D4 1 -0.01058 -0.08276 -0.08183 -0.08889 -0.08796 D5 D6 D7 D8 D9 1 -0.09698 -0.08276 -0.08889 -0.09606 -0.08183 D10 D11 D12 D13 D14 1 -0.08796 0.20335 0.21110 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21568 0.21252 0.21110 0.21884 0.21568 D20 D21 D22 D23 D24 1 -0.09698 -0.09606 -0.08889 -0.08796 -0.08276 D25 D26 D27 D28 D29 1 -0.08183 -0.08889 -0.08276 -0.08796 -0.08183 D30 D31 D32 D33 D34 1 -0.09698 -0.09606 0.20335 0.21110 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21568 0.21252 0.21110 0.21884 D40 D41 D42 1 0.21568 -0.09698 -0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00308 0.00000 0.00600 2 R2 0.00419 0.00000 0.00000 0.01425 3 R3 0.00346 0.00000 0.00019 0.01691 4 R4 -0.06460 -0.00308 0.00000 0.02058 5 R5 0.00000 0.00000 -0.00005 0.02111 6 R6 0.57948 0.00000 0.00000 0.04135 7 R7 -0.00419 0.00000 0.00000 0.04150 8 R8 -0.00346 0.00000 0.00000 0.05322 9 R9 -0.06460 0.00308 0.00000 0.05544 10 R10 -0.00346 0.00000 0.00072 0.06138 11 R11 -0.00419 0.00000 0.00000 0.06296 12 R12 0.06460 -0.00308 0.00000 0.06455 13 R13 0.00000 0.00000 0.00000 0.06651 14 R14 0.00346 0.00000 0.00140 0.06842 15 R15 0.00419 0.00000 0.00000 0.06893 16 R16 -0.57948 0.00000 0.00000 0.07898 17 A1 -0.04539 -0.01146 0.00086 0.08191 18 A2 -0.02021 0.00990 0.00000 0.08196 19 A3 -0.01816 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.00997 0.00459 0.00000 0.09822 22 A6 0.00997 -0.00459 0.00014 0.10196 23 A7 -0.10821 -0.00925 0.00000 0.14976 24 A8 0.04539 0.01146 0.00000 0.14998 25 A9 0.02021 -0.00990 0.00084 0.15072 26 A10 -0.04623 -0.01058 0.00000 0.15905 27 A11 -0.00945 0.01417 0.00000 0.19268 28 A12 0.01816 0.00123 0.00044 0.24582 29 A13 -0.10821 0.00925 0.00171 0.35969 30 A14 -0.00945 -0.01417 0.00000 0.36030 31 A15 -0.04623 0.01058 0.00000 0.36030 32 A16 0.02021 0.00990 0.00000 0.36030 33 A17 0.04539 -0.01146 0.00000 0.36057 34 A18 0.01816 -0.00123 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00997 0.00459 0.00000 0.36367 37 A21 -0.00997 -0.00459 -0.00464 0.37245 38 A22 -0.02021 -0.00990 0.00252 0.37902 39 A23 -0.04539 0.01146 0.00000 0.39377 40 A24 -0.01816 0.00123 0.00000 0.41516 41 A25 0.10821 0.00925 0.00000 0.43174 42 A26 0.04623 0.01058 0.00020 0.45087 43 A27 0.00945 -0.01417 0.000001000.00000 44 A28 0.10821 -0.00925 0.000001000.00000 45 A29 0.00945 0.01417 0.000001000.00000 46 A30 0.04623 -0.01058 0.000001000.00000 47 D1 0.16626 -0.08276 0.000001000.00000 48 D2 0.16426 -0.08183 0.000001000.00000 49 D3 -0.01384 -0.08889 0.000001000.00000 50 D4 -0.01585 -0.08796 0.000001000.00000 51 D5 0.05457 -0.09698 0.000001000.00000 52 D6 0.16626 -0.08276 0.000001000.00000 53 D7 -0.01384 -0.08889 0.000001000.00000 54 D8 0.05257 -0.09606 0.000001000.00000 55 D9 0.16426 -0.08183 0.000001000.00000 56 D10 -0.01585 -0.08796 0.000001000.00000 57 D11 0.00000 0.20335 0.000001000.00000 58 D12 0.00060 0.21110 0.000001000.00000 59 D13 0.01160 0.20793 0.000001000.00000 60 D14 -0.01160 0.20793 0.000001000.00000 61 D15 -0.01100 0.21568 0.000001000.00000 62 D16 0.00000 0.21252 0.000001000.00000 63 D17 -0.00060 0.21110 0.000001000.00000 64 D18 0.00000 0.21884 0.000001000.00000 65 D19 0.01100 0.21568 0.000001000.00000 66 D20 -0.05457 -0.09698 0.000001000.00000 67 D21 -0.05257 -0.09606 0.000001000.00000 68 D22 0.01384 -0.08889 0.000001000.00000 69 D23 0.01585 -0.08796 0.000001000.00000 70 D24 -0.16626 -0.08276 0.000001000.00000 71 D25 -0.16426 -0.08183 0.000001000.00000 72 D26 0.01384 -0.08889 0.000001000.00000 73 D27 -0.16626 -0.08276 0.000001000.00000 74 D28 0.01585 -0.08796 0.000001000.00000 75 D29 -0.16426 -0.08183 0.000001000.00000 76 D30 0.05457 -0.09698 0.000001000.00000 77 D31 0.05257 -0.09606 0.000001000.00000 78 D32 0.00000 0.20335 0.000001000.00000 79 D33 0.00060 0.21110 0.000001000.00000 80 D34 0.01160 0.20793 0.000001000.00000 81 D35 -0.01160 0.20793 0.000001000.00000 82 D36 -0.01100 0.21568 0.000001000.00000 83 D37 0.00000 0.21252 0.000001000.00000 84 D38 -0.00060 0.21110 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01100 0.21568 0.000001000.00000 87 D41 -0.05457 -0.09698 0.000001000.00000 88 D42 -0.05257 -0.09606 0.000001000.00000 RFO step: Lambda0=5.995897972D-03 Lambda=-1.36874147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347784 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00021 0.00000 0.00057 -0.00003 2.61015 R2 2.02915 -0.00008 0.00000 0.00002 0.00002 2.02917 R3 2.03680 -0.00273 0.00000 -0.00712 -0.00244 2.03436 R4 2.61017 0.00021 0.00000 0.00049 -0.00003 2.61015 R5 2.03442 -0.00009 0.00000 -0.00018 -0.00019 2.03423 R6 4.04209 0.00049 0.00000 0.00418 0.00478 4.04688 R7 2.02915 -0.00008 0.00000 0.00002 0.00002 2.02917 R8 2.03680 -0.00273 0.00000 -0.00712 -0.00244 2.03436 R9 2.61017 0.00021 0.00000 0.00057 -0.00003 2.61015 R10 2.03680 -0.00273 0.00000 -0.00712 -0.00244 2.03436 R11 2.02915 -0.00008 0.00000 0.00002 0.00002 2.02917 R12 2.61017 0.00021 0.00000 0.00049 -0.00003 2.61015 R13 2.03442 -0.00009 0.00000 -0.00018 -0.00019 2.03423 R14 2.03680 -0.00273 0.00000 -0.00712 -0.00244 2.03436 R15 2.02915 -0.00008 0.00000 0.00002 0.00002 2.02917 R16 4.04209 0.00049 0.00000 0.00418 0.00478 4.04688 A1 2.08772 0.00000 0.00000 0.00095 0.00082 2.08854 A2 2.06992 0.00034 0.00000 0.00468 0.00186 2.07178 A3 2.01013 -0.00050 0.00000 -0.00667 -0.00256 2.00757 A4 2.12468 -0.00008 0.00000 -0.00142 0.00031 2.12500 A5 2.05014 0.00003 0.00000 0.00076 -0.00023 2.04991 A6 2.05014 0.00003 0.00000 0.00064 -0.00023 2.04991 A7 1.80372 0.00003 0.00000 -0.00108 -0.00103 1.80270 A8 2.08772 0.00000 0.00000 0.00125 0.00082 2.08854 A9 2.06992 0.00034 0.00000 0.00442 0.00186 2.07178 A10 1.75842 0.00025 0.00000 0.00175 0.00118 1.75960 A11 1.59474 0.00003 0.00000 0.00097 -0.00054 1.59420 A12 2.01013 -0.00050 0.00000 -0.00664 -0.00256 2.00757 A13 1.80372 0.00003 0.00000 -0.00083 -0.00103 1.80270 A14 1.59474 0.00003 0.00000 0.00059 -0.00054 1.59420 A15 1.75842 0.00025 0.00000 0.00203 0.00118 1.75960 A16 2.06992 0.00034 0.00000 0.00468 0.00186 2.07178 A17 2.08772 0.00000 0.00000 0.00095 0.00082 2.08854 A18 2.01013 -0.00050 0.00000 -0.00667 -0.00256 2.00757 A19 2.12468 -0.00008 0.00000 -0.00142 0.00031 2.12500 A20 2.05014 0.00003 0.00000 0.00076 -0.00023 2.04991 A21 2.05014 0.00003 0.00000 0.00064 -0.00023 2.04991 A22 2.06992 0.00034 0.00000 0.00442 0.00186 2.07178 A23 2.08772 0.00000 0.00000 0.00125 0.00082 2.08854 A24 2.01013 -0.00050 0.00000 -0.00664 -0.00256 2.00757 A25 1.80372 0.00003 0.00000 -0.00083 -0.00103 1.80270 A26 1.75842 0.00025 0.00000 0.00203 0.00118 1.75960 A27 1.59474 0.00003 0.00000 0.00059 -0.00054 1.59420 A28 1.80372 0.00003 0.00000 -0.00108 -0.00103 1.80270 A29 1.59474 0.00003 0.00000 0.00097 -0.00054 1.59420 A30 1.75842 0.00025 0.00000 0.00175 0.00118 1.75960 D1 3.06522 0.00031 0.00000 0.00388 0.00311 3.06833 D2 0.29282 0.00038 0.00000 0.00380 0.00361 0.29643 D3 -0.59770 -0.00019 0.00000 -0.00024 0.00262 -0.59508 D4 2.91309 -0.00012 0.00000 -0.00033 0.00312 2.91621 D5 -1.13111 0.00002 0.00000 -0.00408 -0.00198 -1.13309 D6 -3.06522 -0.00031 0.00000 -0.00609 -0.00311 -3.06833 D7 0.59770 0.00019 0.00000 -0.00213 -0.00262 0.59508 D8 1.64128 -0.00004 0.00000 -0.00398 -0.00247 1.63881 D9 -0.29282 -0.00038 0.00000 -0.00598 -0.00361 -0.29643 D10 -2.91309 0.00012 0.00000 -0.00202 -0.00312 -2.91621 D11 0.00000 0.00000 0.00000 0.00271 0.00000 0.00000 D12 2.09181 0.00036 0.00000 0.00762 0.00161 2.09342 D13 -2.16764 -0.00012 0.00000 0.00115 -0.00099 -2.16863 D14 2.16764 0.00012 0.00000 0.00439 0.00099 2.16863 D15 -2.02373 0.00048 0.00000 0.00930 0.00260 -2.02113 D16 0.00000 0.00000 0.00000 0.00283 0.00000 0.00000 D17 -2.09181 -0.00036 0.00000 -0.00199 -0.00161 -2.09342 D18 0.00000 0.00000 0.00000 0.00292 0.00000 0.00000 D19 2.02373 -0.00048 0.00000 -0.00355 -0.00260 2.02113 D20 1.13111 -0.00002 0.00000 0.00150 0.00198 1.13309 D21 -1.64128 0.00004 0.00000 0.00141 0.00247 -1.63881 D22 -0.59770 -0.00019 0.00000 -0.00024 0.00262 -0.59508 D23 2.91309 -0.00012 0.00000 -0.00033 0.00312 2.91621 D24 3.06522 0.00031 0.00000 0.00388 0.00311 3.06833 D25 0.29282 0.00038 0.00000 0.00380 0.00361 0.29643 D26 0.59770 0.00019 0.00000 -0.00213 -0.00262 0.59508 D27 -3.06522 -0.00031 0.00000 -0.00609 -0.00311 -3.06833 D28 -2.91309 0.00012 0.00000 -0.00202 -0.00312 -2.91621 D29 -0.29282 -0.00038 0.00000 -0.00598 -0.00361 -0.29643 D30 1.13111 -0.00002 0.00000 0.00150 0.00198 1.13309 D31 -1.64128 0.00004 0.00000 0.00141 0.00247 -1.63881 D32 0.00000 0.00000 0.00000 0.00271 0.00000 0.00000 D33 -2.09181 -0.00036 0.00000 -0.00199 -0.00161 -2.09342 D34 2.16764 0.00012 0.00000 0.00439 0.00099 2.16863 D35 -2.16764 -0.00012 0.00000 0.00115 -0.00099 -2.16863 D36 2.02373 -0.00048 0.00000 -0.00355 -0.00260 2.02113 D37 0.00000 0.00000 0.00000 0.00283 0.00000 0.00000 D38 2.09181 0.00036 0.00000 0.00762 0.00161 2.09342 D39 0.00000 0.00000 0.00000 0.00292 0.00000 0.00000 D40 -2.02373 0.00048 0.00000 0.00930 0.00260 -2.02113 D41 -1.13111 0.00002 0.00000 -0.00408 -0.00198 -1.13309 D42 1.64128 -0.00004 0.00000 -0.00398 -0.00247 1.63881 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.005766 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-4.155186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062612 -0.516956 0.168276 2 6 0 0.083842 0.344254 1.238168 3 6 0 1.181549 0.284537 2.074393 4 6 0 0.984696 -1.632256 3.008864 5 6 0 -0.171371 -2.140802 2.449678 6 6 0 -0.259464 -2.433749 1.102747 7 1 0 -0.960625 -0.486199 -0.419649 8 1 0 -0.804403 0.818850 1.618382 9 1 0 -1.092199 -1.983479 2.984568 10 1 0 0.616411 -2.799481 0.594793 11 1 0 -1.194527 -2.763756 0.690702 12 1 0 0.817895 -0.837594 -0.361662 13 1 0 1.229227 0.924512 2.935315 14 1 0 2.135386 0.011138 1.656801 15 1 0 1.933902 -1.950748 2.613257 16 1 0 0.995324 -1.353045 4.045666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381231 0.000000 3 C 2.413215 1.381231 0.000000 4 C 3.226405 2.802409 2.141514 0.000000 5 C 2.802409 2.776400 2.802409 1.381231 0.000000 6 C 2.141514 2.802409 3.226405 2.413215 1.381231 7 H 1.073792 2.128125 3.376860 4.105170 3.404948 8 H 2.106523 1.076468 2.106523 3.337999 3.138682 9 H 3.337999 3.138682 3.337999 2.106523 1.076468 10 H 2.419279 3.252788 3.466952 2.706619 2.120154 11 H 2.569488 3.404948 4.105170 3.376860 2.128125 12 H 1.076538 2.120154 2.706619 3.466952 3.252788 13 H 3.376860 2.128125 1.073792 2.569488 3.404948 14 H 2.706619 2.120154 1.076538 2.419279 3.252788 15 H 3.466952 3.252788 2.419279 1.076538 2.120154 16 H 4.105170 3.404948 2.569488 1.073792 2.128125 6 7 8 9 10 6 C 0.000000 7 H 2.569488 0.000000 8 H 3.337999 2.425104 0.000000 9 H 2.106523 3.721270 3.130869 0.000000 10 H 1.076538 2.977820 4.019797 3.048973 0.000000 11 H 1.073792 2.544574 3.721270 2.425104 1.813828 12 H 2.419279 1.813828 3.048973 4.019797 2.191895 13 H 4.105170 4.247510 2.425104 3.721270 4.440913 14 H 3.466952 3.760887 3.048973 4.019797 3.366708 15 H 2.706619 4.440913 4.019797 3.048973 2.555450 16 H 3.376860 4.951383 3.721270 2.425104 3.760887 11 12 13 14 15 11 H 0.000000 12 H 2.977820 0.000000 13 H 4.951383 3.760887 0.000000 14 H 4.440913 2.555450 1.813828 0.000000 15 H 3.760887 3.366708 2.977820 2.191895 0.000000 16 H 4.247510 4.440913 2.544574 2.977820 1.813828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206608 1.070757 0.178416 2 6 0 0.000000 1.388200 -0.414145 3 6 0 -1.206608 1.070757 0.178416 4 6 0 -1.206608 -1.070757 0.178416 5 6 0 0.000000 -1.388200 -0.414145 6 6 0 1.206608 -1.070757 0.178416 7 1 0 2.123755 1.272287 -0.342406 8 1 0 0.000000 1.565434 -1.475922 9 1 0 0.000000 -1.565434 -1.475922 10 1 0 1.277725 -1.095947 1.252307 11 1 0 2.123755 -1.272287 -0.342406 12 1 0 1.277725 1.095947 1.252307 13 1 0 -2.123755 1.272287 -0.342406 14 1 0 -1.277725 1.095947 1.252307 15 1 0 -1.277725 -1.095947 1.252307 16 1 0 -2.123755 -1.272287 -0.342406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337066 3.7598504 2.3811940 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 228.8258461038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602767132 A.U. after 8 cycles Convg = 0.4179D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617832 -0.000673265 0.000068298 2 6 -0.000227477 0.000751562 -0.000167541 3 6 0.000932725 -0.001114613 -0.000981321 4 6 0.001021651 -0.000248722 -0.001403459 5 6 -0.000360745 -0.000546092 0.000465089 6 6 0.001706758 0.000192626 -0.000353840 7 1 0.000338867 0.000147100 -0.000417046 8 1 -0.000003738 -0.000137760 0.000060366 9 1 0.000023836 0.000130740 -0.000070533 10 1 -0.001787626 0.000255942 0.000482704 11 1 0.000275479 -0.000470129 -0.000116136 12 1 -0.001760809 0.000517069 0.000355400 13 1 0.000448010 0.000217410 -0.000249835 14 1 -0.001291283 0.000819539 0.001074737 15 1 -0.001318100 0.000558413 0.001202041 16 1 0.000384621 -0.000399819 0.000051075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787626 RMS 0.000775322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001769129 RMS 0.000410776 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 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00600 0.01427 0.01702 0.02058 0.02473 Eigenvalues --- 0.04127 0.04149 0.05316 0.05542 0.05799 Eigenvalues --- 0.06298 0.06454 0.06643 0.06770 0.06893 Eigenvalues --- 0.07890 0.07966 0.08190 0.08282 0.08697 Eigenvalues --- 0.09817 0.10184 0.14274 0.14974 0.14996 Eigenvalues --- 0.15889 0.19259 0.23454 0.35955 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.37031 0.38174 0.39376 0.41514 Eigenvalues --- 0.43178 0.449081000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01146 0.00992 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00460 -0.00460 -0.00925 0.01146 -0.00992 A10 A11 A12 A13 A14 1 -0.01059 0.01420 0.00123 0.00925 -0.01420 A15 A16 A17 A18 A19 1 0.01059 0.00992 -0.01146 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00460 -0.00460 -0.00992 0.01146 0.00123 A25 A26 A27 A28 A29 1 0.00925 0.01059 -0.01420 -0.00925 0.01420 A30 D1 D2 D3 D4 1 -0.01059 -0.08274 -0.08182 -0.08886 -0.08793 D5 D6 D7 D8 D9 1 -0.09699 -0.08274 -0.08886 -0.09606 -0.08182 D10 D11 D12 D13 D14 1 -0.08793 0.20335 0.21111 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21569 0.21251 0.21111 0.21888 0.21569 D20 D21 D22 D23 D24 1 -0.09699 -0.09606 -0.08886 -0.08793 -0.08274 D25 D26 D27 D28 D29 1 -0.08182 -0.08886 -0.08274 -0.08793 -0.08182 D30 D31 D32 D33 D34 1 -0.09699 -0.09606 0.20335 0.21111 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21569 0.21251 0.21111 0.21888 D40 D41 D42 1 0.21569 -0.09699 -0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.00308 0.00000 0.00600 2 R2 0.00419 0.00000 0.00000 0.01427 3 R3 0.00346 0.00000 0.00009 0.01702 4 R4 -0.06462 -0.00308 0.00000 0.02058 5 R5 0.00000 0.00000 -0.00012 0.02473 6 R6 0.57943 0.00000 0.00000 0.04127 7 R7 -0.00419 0.00000 0.00000 0.04149 8 R8 -0.00346 0.00000 0.00000 0.05316 9 R9 -0.06462 0.00308 0.00000 0.05542 10 R10 -0.00346 0.00000 0.00077 0.05799 11 R11 -0.00419 0.00000 0.00000 0.06298 12 R12 0.06462 -0.00308 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00346 0.00000 0.00091 0.06770 15 R15 0.00419 0.00000 0.00000 0.06893 16 R16 -0.57943 0.00000 0.00000 0.07890 17 A1 -0.04542 -0.01146 -0.00045 0.07966 18 A2 -0.02014 0.00992 0.00000 0.08190 19 A3 -0.01809 -0.00123 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08697 21 A5 -0.00997 0.00460 0.00000 0.09817 22 A6 0.00997 -0.00460 0.00011 0.10184 23 A7 -0.10820 -0.00925 0.00068 0.14274 24 A8 0.04542 0.01146 0.00000 0.14974 25 A9 0.02014 -0.00992 0.00000 0.14996 26 A10 -0.04614 -0.01059 0.00000 0.15889 27 A11 -0.00931 0.01420 0.00000 0.19259 28 A12 0.01809 0.00123 0.00019 0.23454 29 A13 -0.10820 0.00925 0.00112 0.35955 30 A14 -0.00931 -0.01420 0.00000 0.36030 31 A15 -0.04614 0.01059 0.00000 0.36030 32 A16 0.02014 0.00992 0.00000 0.36030 33 A17 0.04542 -0.01146 0.00000 0.36057 34 A18 0.01809 -0.00123 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00997 0.00460 0.00000 0.36367 37 A21 -0.00997 -0.00460 -0.00229 0.37031 38 A22 -0.02014 -0.00992 0.00248 0.38174 39 A23 -0.04542 0.01146 0.00000 0.39376 40 A24 -0.01809 0.00123 0.00000 0.41514 41 A25 0.10820 0.00925 0.00000 0.43178 42 A26 0.04614 0.01059 0.00029 0.44908 43 A27 0.00931 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00925 0.000001000.00000 45 A29 0.00931 0.01420 0.000001000.00000 46 A30 0.04614 -0.01059 0.000001000.00000 47 D1 0.16631 -0.08274 0.000001000.00000 48 D2 0.16430 -0.08182 0.000001000.00000 49 D3 -0.01392 -0.08886 0.000001000.00000 50 D4 -0.01592 -0.08793 0.000001000.00000 51 D5 0.05460 -0.09699 0.000001000.00000 52 D6 0.16631 -0.08274 0.000001000.00000 53 D7 -0.01392 -0.08886 0.000001000.00000 54 D8 0.05259 -0.09606 0.000001000.00000 55 D9 0.16430 -0.08182 0.000001000.00000 56 D10 -0.01592 -0.08793 0.000001000.00000 57 D11 0.00000 0.20335 0.000001000.00000 58 D12 0.00065 0.21111 0.000001000.00000 59 D13 0.01165 0.20793 0.000001000.00000 60 D14 -0.01165 0.20793 0.000001000.00000 61 D15 -0.01100 0.21569 0.000001000.00000 62 D16 0.00000 0.21251 0.000001000.00000 63 D17 -0.00065 0.21111 0.000001000.00000 64 D18 0.00000 0.21888 0.000001000.00000 65 D19 0.01100 0.21569 0.000001000.00000 66 D20 -0.05460 -0.09699 0.000001000.00000 67 D21 -0.05259 -0.09606 0.000001000.00000 68 D22 0.01392 -0.08886 0.000001000.00000 69 D23 0.01592 -0.08793 0.000001000.00000 70 D24 -0.16631 -0.08274 0.000001000.00000 71 D25 -0.16430 -0.08182 0.000001000.00000 72 D26 0.01392 -0.08886 0.000001000.00000 73 D27 -0.16631 -0.08274 0.000001000.00000 74 D28 0.01592 -0.08793 0.000001000.00000 75 D29 -0.16430 -0.08182 0.000001000.00000 76 D30 0.05460 -0.09699 0.000001000.00000 77 D31 0.05259 -0.09606 0.000001000.00000 78 D32 0.00000 0.20335 0.000001000.00000 79 D33 0.00065 0.21111 0.000001000.00000 80 D34 0.01165 0.20793 0.000001000.00000 81 D35 -0.01165 0.20793 0.000001000.00000 82 D36 -0.01100 0.21569 0.000001000.00000 83 D37 0.00000 0.21251 0.000001000.00000 84 D38 -0.00065 0.21111 0.000001000.00000 85 D39 0.00000 0.21888 0.000001000.00000 86 D40 0.01100 0.21569 0.000001000.00000 87 D41 -0.05460 -0.09699 0.000001000.00000 88 D42 -0.05259 -0.09606 0.000001000.00000 RFO step: Lambda0=5.995576837D-03 Lambda=-6.33028201D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222414 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 0.00005 0.00000 0.00023 -0.00010 2.61005 R2 2.02917 -0.00005 0.00000 0.00010 0.00010 2.02927 R3 2.03436 -0.00177 0.00000 -0.00455 -0.00198 2.03238 R4 2.61015 0.00005 0.00000 0.00018 -0.00010 2.61005 R5 2.03423 -0.00004 0.00000 -0.00005 -0.00005 2.03418 R6 4.04688 0.00029 0.00000 0.00075 0.00108 4.04795 R7 2.02917 -0.00005 0.00000 0.00010 0.00010 2.02927 R8 2.03436 -0.00177 0.00000 -0.00455 -0.00198 2.03238 R9 2.61015 0.00005 0.00000 0.00023 -0.00010 2.61005 R10 2.03436 -0.00177 0.00000 -0.00455 -0.00198 2.03238 R11 2.02917 -0.00005 0.00000 0.00010 0.00010 2.02927 R12 2.61015 0.00005 0.00000 0.00018 -0.00010 2.61005 R13 2.03423 -0.00004 0.00000 -0.00005 -0.00005 2.03418 R14 2.03436 -0.00177 0.00000 -0.00455 -0.00198 2.03238 R15 2.02917 -0.00005 0.00000 0.00010 0.00010 2.02927 R16 4.04688 0.00029 0.00000 0.00075 0.00108 4.04795 A1 2.08854 -0.00004 0.00000 0.00006 -0.00001 2.08853 A2 2.07178 0.00022 0.00000 0.00314 0.00159 2.07337 A3 2.00757 -0.00032 0.00000 -0.00507 -0.00281 2.00476 A4 2.12500 -0.00016 0.00000 -0.00171 -0.00075 2.12424 A5 2.04991 0.00007 0.00000 0.00064 0.00010 2.05001 A6 2.04991 0.00007 0.00000 0.00058 0.00010 2.05001 A7 1.80270 0.00008 0.00000 0.00037 0.00040 1.80310 A8 2.08854 -0.00004 0.00000 0.00023 -0.00001 2.08853 A9 2.07178 0.00022 0.00000 0.00300 0.00159 2.07337 A10 1.75960 0.00019 0.00000 0.00219 0.00188 1.76148 A11 1.59420 0.00001 0.00000 0.00084 0.00001 1.59421 A12 2.00757 -0.00032 0.00000 -0.00506 -0.00281 2.00476 A13 1.80270 0.00008 0.00000 0.00051 0.00040 1.80310 A14 1.59420 0.00001 0.00000 0.00063 0.00001 1.59421 A15 1.75960 0.00019 0.00000 0.00235 0.00188 1.76148 A16 2.07178 0.00022 0.00000 0.00314 0.00159 2.07337 A17 2.08854 -0.00004 0.00000 0.00006 -0.00001 2.08853 A18 2.00757 -0.00032 0.00000 -0.00507 -0.00281 2.00476 A19 2.12500 -0.00016 0.00000 -0.00171 -0.00075 2.12424 A20 2.04991 0.00007 0.00000 0.00064 0.00010 2.05001 A21 2.04991 0.00007 0.00000 0.00058 0.00010 2.05001 A22 2.07178 0.00022 0.00000 0.00300 0.00159 2.07337 A23 2.08854 -0.00004 0.00000 0.00023 -0.00001 2.08853 A24 2.00757 -0.00032 0.00000 -0.00506 -0.00281 2.00476 A25 1.80270 0.00008 0.00000 0.00051 0.00040 1.80310 A26 1.75960 0.00019 0.00000 0.00235 0.00188 1.76148 A27 1.59420 0.00001 0.00000 0.00063 0.00001 1.59421 A28 1.80270 0.00008 0.00000 0.00037 0.00040 1.80310 A29 1.59420 0.00001 0.00000 0.00084 0.00001 1.59421 A30 1.75960 0.00019 0.00000 0.00219 0.00188 1.76148 D1 3.06833 0.00020 0.00000 0.00261 0.00219 3.07052 D2 0.29643 0.00027 0.00000 0.00395 0.00385 0.30028 D3 -0.59508 -0.00020 0.00000 -0.00277 -0.00120 -0.59627 D4 2.91621 -0.00013 0.00000 -0.00143 0.00046 2.91667 D5 -1.13309 0.00007 0.00000 -0.00073 0.00043 -1.13266 D6 -3.06833 -0.00020 0.00000 -0.00382 -0.00219 -3.07052 D7 0.59508 0.00020 0.00000 0.00147 0.00120 0.59627 D8 1.63881 0.00000 0.00000 -0.00205 -0.00123 1.63758 D9 -0.29643 -0.00027 0.00000 -0.00515 -0.00385 -0.30028 D10 -2.91621 0.00013 0.00000 0.00014 -0.00046 -2.91667 D11 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 D12 2.09342 0.00024 0.00000 0.00502 0.00173 2.09515 D13 -2.16863 -0.00006 0.00000 0.00024 -0.00093 -2.16957 D14 2.16863 0.00006 0.00000 0.00280 0.00093 2.16957 D15 -2.02113 0.00030 0.00000 0.00634 0.00266 -2.01847 D16 0.00000 0.00000 0.00000 0.00155 0.00000 0.00000 D17 -2.09342 -0.00024 0.00000 -0.00193 -0.00173 -2.09515 D18 0.00000 0.00000 0.00000 0.00160 0.00000 0.00000 D19 2.02113 -0.00030 0.00000 -0.00318 -0.00266 2.01847 D20 1.13309 -0.00007 0.00000 -0.00069 -0.00043 1.13266 D21 -1.63881 0.00000 0.00000 0.00065 0.00123 -1.63758 D22 -0.59508 -0.00020 0.00000 -0.00277 -0.00120 -0.59627 D23 2.91621 -0.00013 0.00000 -0.00143 0.00046 2.91667 D24 3.06833 0.00020 0.00000 0.00261 0.00219 3.07052 D25 0.29643 0.00027 0.00000 0.00395 0.00385 0.30028 D26 0.59508 0.00020 0.00000 0.00147 0.00120 0.59627 D27 -3.06833 -0.00020 0.00000 -0.00382 -0.00219 -3.07052 D28 -2.91621 0.00013 0.00000 0.00014 -0.00046 -2.91667 D29 -0.29643 -0.00027 0.00000 -0.00515 -0.00385 -0.30028 D30 1.13309 -0.00007 0.00000 -0.00069 -0.00043 1.13266 D31 -1.63881 0.00000 0.00000 0.00065 0.00123 -1.63758 D32 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 D33 -2.09342 -0.00024 0.00000 -0.00193 -0.00173 -2.09515 D34 2.16863 0.00006 0.00000 0.00280 0.00093 2.16957 D35 -2.16863 -0.00006 0.00000 0.00024 -0.00093 -2.16957 D36 2.02113 -0.00030 0.00000 -0.00318 -0.00266 2.01847 D37 0.00000 0.00000 0.00000 0.00155 0.00000 0.00000 D38 2.09342 0.00024 0.00000 0.00502 0.00173 2.09515 D39 0.00000 0.00000 0.00000 0.00160 0.00000 0.00000 D40 -2.02113 0.00030 0.00000 0.00634 0.00266 -2.01847 D41 -1.13309 0.00007 0.00000 -0.00073 0.00043 -1.13266 D42 1.63881 0.00000 0.00000 -0.00205 -0.00123 1.63758 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.004382 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-2.358186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062702 -0.516507 0.168525 2 6 0 0.083473 0.345137 1.238037 3 6 0 1.181150 0.284787 2.074169 4 6 0 0.984245 -1.632517 3.008889 5 6 0 -0.171889 -2.141376 2.450257 6 6 0 -0.259607 -2.433810 1.103245 7 1 0 -0.959645 -0.484439 -0.421054 8 1 0 -0.804970 0.818933 1.618717 9 1 0 -1.092743 -1.983174 2.984795 10 1 0 0.614498 -2.799693 0.594572 11 1 0 -1.193966 -2.766074 0.691285 12 1 0 0.816031 -0.837325 -0.362118 13 1 0 1.230227 0.926285 2.933942 14 1 0 2.134792 0.012226 1.658291 15 1 0 1.933259 -1.950142 2.614981 16 1 0 0.995906 -1.355351 4.046281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381178 0.000000 3 C 2.412616 1.381178 0.000000 4 C 3.226336 2.803288 2.142085 0.000000 5 C 2.803288 2.778027 2.803288 1.381178 0.000000 6 C 2.142085 2.803288 3.226336 2.412616 1.381178 7 H 1.073843 2.128115 3.376514 4.106251 3.407407 8 H 2.106518 1.076444 2.106518 3.338184 3.139376 9 H 3.338184 3.139376 3.338184 2.106518 1.076444 10 H 2.419309 3.253612 3.467610 2.707017 2.120225 11 H 2.571690 3.407407 4.106251 3.376514 2.128115 12 H 1.075489 2.120225 2.707017 3.467610 3.253612 13 H 3.376514 2.128115 1.073843 2.571690 3.407407 14 H 2.707017 2.120225 1.075489 2.419309 3.253612 15 H 3.467610 3.253612 2.419309 1.075489 2.120225 16 H 4.106251 3.407407 2.571690 1.073843 2.128115 6 7 8 9 10 6 C 0.000000 7 H 2.571690 0.000000 8 H 3.338184 2.425565 0.000000 9 H 2.106518 3.723403 3.130621 0.000000 10 H 1.075489 2.978225 4.019729 3.048695 0.000000 11 H 1.073843 2.549131 3.723403 2.425565 1.811360 12 H 2.419309 1.811360 3.048695 4.019729 2.192433 13 H 4.106251 4.247549 2.425565 3.723403 4.442374 14 H 3.467610 3.761102 3.048695 4.019729 3.368929 15 H 2.707017 4.442374 4.019729 3.048695 2.557913 16 H 3.376514 4.953760 3.723403 2.425565 3.761102 11 12 13 14 15 11 H 0.000000 12 H 2.978225 0.000000 13 H 4.953760 3.761102 0.000000 14 H 4.442374 2.557913 1.811360 0.000000 15 H 3.761102 3.368929 2.978225 2.192433 0.000000 16 H 4.247549 4.442374 2.549131 2.978225 1.811360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206308 1.071042 0.178476 2 6 0 0.000000 1.389013 -0.414287 3 6 0 -1.206308 1.071042 0.178476 4 6 0 -1.206308 -1.071042 0.178476 5 6 0 0.000000 -1.389013 -0.414287 6 6 0 1.206308 -1.071042 0.178476 7 1 0 2.123775 1.274565 -0.341112 8 1 0 0.000000 1.565310 -1.476196 9 1 0 0.000000 -1.565310 -1.476196 10 1 0 1.278957 -1.096216 1.251214 11 1 0 2.123775 -1.274565 -0.341112 12 1 0 1.278957 1.096216 1.251214 13 1 0 -2.123775 1.274565 -0.341112 14 1 0 -1.278957 1.096216 1.251214 15 1 0 -1.278957 -1.096216 1.251214 16 1 0 -2.123775 -1.274565 -0.341112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349585 3.7570711 2.3802198 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 228.8146638572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602792075 A.U. after 8 cycles Convg = 0.1843D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790131 -0.000512481 -0.000048718 2 6 -0.000118121 0.000371521 -0.000079119 3 6 0.000585276 -0.000644449 -0.000362566 4 6 0.000652345 0.000008615 -0.000680947 5 6 -0.000183607 -0.000266126 0.000231746 6 6 0.000857200 0.000140583 -0.000367099 7 1 0.000165528 0.000069849 -0.000215366 8 1 0.000030193 -0.000038081 -0.000003696 9 1 0.000035653 0.000015080 -0.000029612 10 1 -0.000963527 0.000128133 0.000305073 11 1 0.000133960 -0.000237537 -0.000065509 12 1 -0.000943855 0.000319684 0.000211689 13 1 0.000229016 0.000110748 -0.000118099 14 1 -0.000723985 0.000461325 0.000548541 15 1 -0.000743657 0.000269774 0.000641926 16 1 0.000197448 -0.000196638 0.000031757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963527 RMS 0.000416949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000970988 RMS 0.000223171 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 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00599 0.01426 0.01811 0.02059 0.02159 Eigenvalues --- 0.04127 0.04144 0.04966 0.05312 0.05540 Eigenvalues --- 0.06298 0.06458 0.06641 0.06894 0.07048 Eigenvalues --- 0.07807 0.07881 0.08189 0.08283 0.08699 Eigenvalues --- 0.09825 0.10233 0.12699 0.14965 0.14987 Eigenvalues --- 0.15895 0.19256 0.22217 0.35910 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.36777 0.38687 0.39377 0.41511 Eigenvalues --- 0.43176 0.444671000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01143 0.00989 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00462 -0.00462 -0.00922 0.01143 -0.00989 A10 A11 A12 A13 A14 1 -0.01057 0.01420 0.00123 0.00922 -0.01420 A15 A16 A17 A18 A19 1 0.01057 0.00989 -0.01143 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00462 -0.00462 -0.00989 0.01143 0.00123 A25 A26 A27 A28 A29 1 0.00922 0.01057 -0.01420 -0.00922 0.01420 A30 D1 D2 D3 D4 1 -0.01057 -0.08275 -0.08182 -0.08883 -0.08789 D5 D6 D7 D8 D9 1 -0.09697 -0.08275 -0.08883 -0.09604 -0.08182 D10 D11 D12 D13 D14 1 -0.08789 0.20342 0.21115 0.20794 0.20794 D15 D16 D17 D18 D19 1 0.21567 0.21247 0.21115 0.21888 0.21567 D20 D21 D22 D23 D24 1 -0.09697 -0.09604 -0.08883 -0.08789 -0.08275 D25 D26 D27 D28 D29 1 -0.08182 -0.08883 -0.08275 -0.08789 -0.08182 D30 D31 D32 D33 D34 1 -0.09697 -0.09604 0.20342 0.21115 0.20794 D35 D36 D37 D38 D39 1 0.20794 0.21567 0.21247 0.21115 0.21888 D40 D41 D42 1 0.21567 -0.09697 -0.09604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.00308 0.00000 0.00599 2 R2 0.00419 0.00000 0.00000 0.01426 3 R3 0.00346 0.00000 -0.00005 0.01811 4 R4 -0.06463 -0.00308 0.00000 0.02059 5 R5 0.00000 0.00000 -0.00026 0.02159 6 R6 0.57941 0.00000 0.00000 0.04127 7 R7 -0.00419 0.00000 0.00000 0.04144 8 R8 -0.00346 0.00000 0.00047 0.04966 9 R9 -0.06463 0.00308 0.00000 0.05312 10 R10 -0.00346 0.00000 0.00000 0.05540 11 R11 -0.00419 0.00000 0.00000 0.06298 12 R12 0.06463 -0.00308 0.00000 0.06458 13 R13 0.00000 0.00000 0.00000 0.06641 14 R14 0.00346 0.00000 0.00000 0.06894 15 R15 0.00419 0.00000 0.00038 0.07048 16 R16 -0.57941 0.00000 -0.00017 0.07807 17 A1 -0.04565 -0.01143 0.00000 0.07881 18 A2 -0.02025 0.00989 0.00000 0.08189 19 A3 -0.01814 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08699 21 A5 -0.00994 0.00462 0.00000 0.09825 22 A6 0.00994 -0.00462 0.00005 0.10233 23 A7 -0.10820 -0.00922 0.00016 0.12699 24 A8 0.04565 0.01143 0.00000 0.14965 25 A9 0.02025 -0.00989 0.00000 0.14987 26 A10 -0.04609 -0.01057 0.00000 0.15895 27 A11 -0.00919 0.01420 0.00000 0.19256 28 A12 0.01814 0.00123 0.00018 0.22217 29 A13 -0.10820 0.00922 0.00068 0.35910 30 A14 -0.00919 -0.01420 0.00000 0.36030 31 A15 -0.04609 0.01057 0.00000 0.36030 32 A16 0.02025 0.00989 0.00000 0.36030 33 A17 0.04565 -0.01143 0.00000 0.36057 34 A18 0.01814 -0.00123 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00994 0.00462 0.00000 0.36367 37 A21 -0.00994 -0.00462 -0.00098 0.36777 38 A22 -0.02025 -0.00989 -0.00151 0.38687 39 A23 -0.04565 0.01143 0.00000 0.39377 40 A24 -0.01814 0.00123 0.00000 0.41511 41 A25 0.10820 0.00922 0.00000 0.43176 42 A26 0.04609 0.01057 0.00039 0.44467 43 A27 0.00919 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00922 0.000001000.00000 45 A29 0.00919 0.01420 0.000001000.00000 46 A30 0.04609 -0.01057 0.000001000.00000 47 D1 0.16628 -0.08275 0.000001000.00000 48 D2 0.16427 -0.08182 0.000001000.00000 49 D3 -0.01396 -0.08883 0.000001000.00000 50 D4 -0.01597 -0.08789 0.000001000.00000 51 D5 0.05464 -0.09697 0.000001000.00000 52 D6 0.16628 -0.08275 0.000001000.00000 53 D7 -0.01396 -0.08883 0.000001000.00000 54 D8 0.05263 -0.09604 0.000001000.00000 55 D9 0.16427 -0.08182 0.000001000.00000 56 D10 -0.01597 -0.08789 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 0.00070 0.21115 0.000001000.00000 59 D13 0.01176 0.20794 0.000001000.00000 60 D14 -0.01176 0.20794 0.000001000.00000 61 D15 -0.01106 0.21567 0.000001000.00000 62 D16 0.00000 0.21247 0.000001000.00000 63 D17 -0.00070 0.21115 0.000001000.00000 64 D18 0.00000 0.21888 0.000001000.00000 65 D19 0.01106 0.21567 0.000001000.00000 66 D20 -0.05464 -0.09697 0.000001000.00000 67 D21 -0.05263 -0.09604 0.000001000.00000 68 D22 0.01396 -0.08883 0.000001000.00000 69 D23 0.01597 -0.08789 0.000001000.00000 70 D24 -0.16628 -0.08275 0.000001000.00000 71 D25 -0.16427 -0.08182 0.000001000.00000 72 D26 0.01396 -0.08883 0.000001000.00000 73 D27 -0.16628 -0.08275 0.000001000.00000 74 D28 0.01597 -0.08789 0.000001000.00000 75 D29 -0.16427 -0.08182 0.000001000.00000 76 D30 0.05464 -0.09697 0.000001000.00000 77 D31 0.05263 -0.09604 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 0.00070 0.21115 0.000001000.00000 80 D34 0.01176 0.20794 0.000001000.00000 81 D35 -0.01176 0.20794 0.000001000.00000 82 D36 -0.01106 0.21567 0.000001000.00000 83 D37 0.00000 0.21247 0.000001000.00000 84 D38 -0.00070 0.21115 0.000001000.00000 85 D39 0.00000 0.21888 0.000001000.00000 86 D40 0.01106 0.21567 0.000001000.00000 87 D41 -0.05464 -0.09697 0.000001000.00000 88 D42 -0.05263 -0.09604 0.000001000.00000 RFO step: Lambda0=5.992964287D-03 Lambda=-2.06487615D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137319 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00013 0.00000 0.00058 0.00051 2.61056 R2 2.02927 -0.00002 0.00000 0.00015 0.00015 2.02942 R3 2.03238 -0.00097 0.00000 -0.00249 -0.00197 2.03041 R4 2.61005 0.00013 0.00000 0.00057 0.00051 2.61056 R5 2.03418 -0.00004 0.00000 -0.00013 -0.00013 2.03405 R6 4.04795 0.00008 0.00000 -0.00332 -0.00325 4.04470 R7 2.02927 -0.00002 0.00000 0.00015 0.00015 2.02942 R8 2.03238 -0.00097 0.00000 -0.00249 -0.00197 2.03041 R9 2.61005 0.00013 0.00000 0.00058 0.00051 2.61056 R10 2.03238 -0.00097 0.00000 -0.00249 -0.00197 2.03041 R11 2.02927 -0.00002 0.00000 0.00015 0.00015 2.02942 R12 2.61005 0.00013 0.00000 0.00057 0.00051 2.61056 R13 2.03418 -0.00004 0.00000 -0.00013 -0.00013 2.03405 R14 2.03238 -0.00097 0.00000 -0.00249 -0.00197 2.03041 R15 2.02927 -0.00002 0.00000 0.00015 0.00015 2.02942 R16 4.04795 0.00008 0.00000 -0.00332 -0.00325 4.04470 A1 2.08853 -0.00001 0.00000 -0.00010 -0.00012 2.08842 A2 2.07337 0.00009 0.00000 0.00122 0.00091 2.07428 A3 2.00476 -0.00016 0.00000 -0.00321 -0.00276 2.00200 A4 2.12424 0.00000 0.00000 -0.00033 -0.00014 2.12411 A5 2.05001 -0.00001 0.00000 -0.00008 -0.00019 2.04982 A6 2.05001 -0.00001 0.00000 -0.00009 -0.00019 2.04982 A7 1.80310 0.00002 0.00000 0.00092 0.00093 1.80403 A8 2.08853 -0.00001 0.00000 -0.00006 -0.00012 2.08842 A9 2.07337 0.00009 0.00000 0.00119 0.00091 2.07428 A10 1.76148 0.00010 0.00000 0.00209 0.00203 1.76350 A11 1.59421 0.00003 0.00000 0.00094 0.00077 1.59498 A12 2.00476 -0.00016 0.00000 -0.00321 -0.00276 2.00200 A13 1.80310 0.00002 0.00000 0.00095 0.00093 1.80403 A14 1.59421 0.00003 0.00000 0.00090 0.00077 1.59498 A15 1.76148 0.00010 0.00000 0.00212 0.00203 1.76350 A16 2.07337 0.00009 0.00000 0.00122 0.00091 2.07428 A17 2.08853 -0.00001 0.00000 -0.00010 -0.00012 2.08842 A18 2.00476 -0.00016 0.00000 -0.00321 -0.00276 2.00200 A19 2.12424 0.00000 0.00000 -0.00033 -0.00014 2.12411 A20 2.05001 -0.00001 0.00000 -0.00008 -0.00019 2.04982 A21 2.05001 -0.00001 0.00000 -0.00009 -0.00019 2.04982 A22 2.07337 0.00009 0.00000 0.00119 0.00091 2.07428 A23 2.08853 -0.00001 0.00000 -0.00006 -0.00012 2.08842 A24 2.00476 -0.00016 0.00000 -0.00321 -0.00276 2.00200 A25 1.80310 0.00002 0.00000 0.00095 0.00093 1.80403 A26 1.76148 0.00010 0.00000 0.00212 0.00203 1.76350 A27 1.59421 0.00003 0.00000 0.00090 0.00077 1.59498 A28 1.80310 0.00002 0.00000 0.00092 0.00093 1.80403 A29 1.59421 0.00003 0.00000 0.00094 0.00077 1.59498 A30 1.76148 0.00010 0.00000 0.00209 0.00203 1.76350 D1 3.07052 0.00010 0.00000 0.00134 0.00125 3.07177 D2 0.30028 0.00012 0.00000 0.00286 0.00283 0.30311 D3 -0.59627 -0.00012 0.00000 -0.00395 -0.00363 -0.59991 D4 2.91667 -0.00009 0.00000 -0.00244 -0.00205 2.91462 D5 -1.13266 0.00004 0.00000 0.00163 0.00187 -1.13079 D6 -3.07052 -0.00010 0.00000 -0.00159 -0.00125 -3.07177 D7 0.59627 0.00012 0.00000 0.00369 0.00363 0.59991 D8 1.63758 0.00001 0.00000 0.00012 0.00029 1.63787 D9 -0.30028 -0.00012 0.00000 -0.00310 -0.00283 -0.30311 D10 -2.91667 0.00009 0.00000 0.00218 0.00205 -2.91462 D11 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D12 2.09515 0.00011 0.00000 0.00199 0.00132 2.09647 D13 -2.16957 -0.00004 0.00000 -0.00085 -0.00109 -2.17066 D14 2.16957 0.00004 0.00000 0.00147 0.00109 2.17066 D15 -2.01847 0.00015 0.00000 0.00316 0.00241 -2.01606 D16 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D17 -2.09515 -0.00011 0.00000 -0.00136 -0.00132 -2.09647 D18 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D19 2.01847 -0.00015 0.00000 -0.00252 -0.00241 2.01606 D20 1.13266 -0.00004 0.00000 -0.00192 -0.00187 1.13079 D21 -1.63758 -0.00001 0.00000 -0.00040 -0.00029 -1.63787 D22 -0.59627 -0.00012 0.00000 -0.00395 -0.00363 -0.59991 D23 2.91667 -0.00009 0.00000 -0.00244 -0.00205 2.91462 D24 3.07052 0.00010 0.00000 0.00134 0.00125 3.07177 D25 0.30028 0.00012 0.00000 0.00286 0.00283 0.30311 D26 0.59627 0.00012 0.00000 0.00369 0.00363 0.59991 D27 -3.07052 -0.00010 0.00000 -0.00159 -0.00125 -3.07177 D28 -2.91667 0.00009 0.00000 0.00218 0.00205 -2.91462 D29 -0.30028 -0.00012 0.00000 -0.00310 -0.00283 -0.30311 D30 1.13266 -0.00004 0.00000 -0.00192 -0.00187 1.13079 D31 -1.63758 -0.00001 0.00000 -0.00040 -0.00029 -1.63787 D32 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D33 -2.09515 -0.00011 0.00000 -0.00136 -0.00132 -2.09647 D34 2.16957 0.00004 0.00000 0.00147 0.00109 2.17066 D35 -2.16957 -0.00004 0.00000 -0.00085 -0.00109 -2.17066 D36 2.01847 -0.00015 0.00000 -0.00252 -0.00241 2.01606 D37 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D38 2.09515 0.00011 0.00000 0.00199 0.00132 2.09647 D39 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D40 -2.01847 0.00015 0.00000 0.00316 0.00241 -2.01606 D41 -1.13266 0.00004 0.00000 0.00163 0.00187 -1.13079 D42 1.63758 0.00001 0.00000 0.00012 0.00029 1.63787 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.003992 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-9.966261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062983 -0.517304 0.168804 2 6 0 0.083803 0.345439 1.237695 3 6 0 1.181064 0.284116 2.074747 4 6 0 0.984317 -1.631646 3.008716 5 6 0 -0.171642 -2.141879 2.450307 6 6 0 -0.259730 -2.433066 1.102773 7 1 0 -0.959067 -0.483583 -0.422136 8 1 0 -0.804426 0.819766 1.618012 9 1 0 -1.092402 -1.984315 2.985053 10 1 0 0.612396 -2.799893 0.593588 11 1 0 -1.193626 -2.767531 0.691330 12 1 0 0.813918 -0.837627 -0.363053 13 1 0 1.231087 0.927322 2.933290 14 1 0 2.134667 0.013205 1.660401 15 1 0 1.933144 -1.949062 2.617042 16 1 0 0.996528 -1.356625 4.046757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412995 1.381448 0.000000 4 C 3.225476 2.802910 2.140362 0.000000 5 C 2.802910 2.778926 2.802910 1.381448 0.000000 6 C 2.140362 2.802910 3.225476 2.412995 1.381448 7 H 1.073925 2.128355 3.376973 4.106767 3.408947 8 H 2.106584 1.076373 2.106584 3.338125 3.140775 9 H 3.338125 3.140775 3.338125 2.106584 1.076373 10 H 2.418014 3.253828 3.468188 2.708499 2.120166 11 H 2.571946 3.408947 4.106767 3.376973 2.128355 12 H 1.074446 2.120166 2.708499 3.468188 3.253828 13 H 3.376973 2.128355 1.073925 2.571946 3.408947 14 H 2.708499 2.120166 1.074446 2.418014 3.253828 15 H 3.468188 3.253828 2.418014 1.074446 2.120166 16 H 4.106767 3.408947 2.571946 1.073925 2.128355 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338125 2.425868 0.000000 9 H 2.106584 3.725441 3.132826 0.000000 10 H 1.074446 2.977664 4.019796 3.048049 0.000000 11 H 1.073925 2.551714 3.725441 2.425868 1.808954 12 H 2.418014 1.808954 3.048049 4.019796 2.192319 13 H 4.106767 4.248096 2.425868 3.725441 4.443998 14 H 3.468188 3.762307 3.048049 4.019796 3.371783 15 H 2.708499 4.443998 4.019796 3.048049 2.561768 16 H 3.376973 4.955558 3.725441 2.425868 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955558 3.762307 0.000000 14 H 4.443998 2.561768 1.808954 0.000000 15 H 3.762307 3.371783 2.977664 2.192319 0.000000 16 H 4.248096 4.443998 2.551714 2.977664 1.808954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206497 1.070181 0.178359 2 6 0 0.000000 1.389463 -0.413943 3 6 0 -1.206497 1.070181 0.178359 4 6 0 -1.206497 -1.070181 0.178359 5 6 0 0.000000 -1.389463 -0.413943 6 6 0 1.206497 -1.070181 0.178359 7 1 0 2.124048 1.275857 -0.340402 8 1 0 0.000000 1.566413 -1.475671 9 1 0 0.000000 -1.566413 -1.475671 10 1 0 1.280884 -1.096160 1.249912 11 1 0 2.124048 -1.275857 -0.340402 12 1 0 1.280884 1.096160 1.249912 13 1 0 -2.124048 1.275857 -0.340402 14 1 0 -1.280884 1.096160 1.249912 15 1 0 -1.280884 -1.096160 1.249912 16 1 0 -2.124048 -1.275857 -0.340402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341659 3.7589106 2.3801333 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 228.8255753716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802115 A.U. after 8 cycles Convg = 0.3095D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171527 -0.000082999 0.000046517 2 6 0.000001709 0.000111403 -0.000047959 3 6 0.000070880 -0.000147836 -0.000107678 4 6 0.000085371 -0.000006737 -0.000176467 5 6 -0.000020499 -0.000104839 0.000057463 6 6 0.000186017 0.000058100 -0.000022271 7 1 0.000021481 0.000037288 -0.000010073 8 1 -0.000003383 -0.000002885 0.000003422 9 1 -0.000002577 0.000004967 -0.000000407 10 1 -0.000145419 0.000018890 0.000059301 11 1 0.000014174 -0.000033861 0.000024613 12 1 -0.000141313 0.000058875 0.000039808 13 1 0.000005496 0.000026990 -0.000034563 14 1 -0.000118774 0.000073395 0.000074339 15 1 -0.000122880 0.000033409 0.000093832 16 1 -0.000001811 -0.000044159 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186017 RMS 0.000077900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152589 RMS 0.000041669 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00599 0.01425 0.01661 0.02060 0.02089 Eigenvalues --- 0.04128 0.04138 0.04958 0.05311 0.05537 Eigenvalues --- 0.06294 0.06463 0.06645 0.06797 0.06897 Eigenvalues --- 0.07753 0.07874 0.08189 0.08285 0.08702 Eigenvalues --- 0.09839 0.10242 0.12077 0.14957 0.14979 Eigenvalues --- 0.15909 0.19262 0.21644 0.35975 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36057 0.36057 Eigenvalues --- 0.36367 0.36912 0.38478 0.39374 0.41511 Eigenvalues --- 0.43173 0.445921000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01141 0.00987 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00464 -0.00464 -0.00918 0.01141 -0.00987 A10 A11 A12 A13 A14 1 -0.01055 0.01420 0.00123 0.00918 -0.01420 A15 A16 A17 A18 A19 1 0.01055 0.00987 -0.01141 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00464 -0.00464 -0.00987 0.01141 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01055 -0.01420 -0.00918 0.01420 A30 D1 D2 D3 D4 1 -0.01055 -0.08283 -0.08189 -0.08885 -0.08791 D5 D6 D7 D8 D9 1 -0.09700 -0.08283 -0.08885 -0.09606 -0.08189 D10 D11 D12 D13 D14 1 -0.08791 0.20346 0.21116 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21563 0.21239 0.21116 0.21886 0.21563 D20 D21 D22 D23 D24 1 -0.09700 -0.09606 -0.08885 -0.08791 -0.08283 D25 D26 D27 D28 D29 1 -0.08189 -0.08885 -0.08283 -0.08791 -0.08189 D30 D31 D32 D33 D34 1 -0.09700 -0.09606 0.20346 0.21116 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21563 0.21239 0.21116 0.21886 D40 D41 D42 1 0.21563 -0.09700 -0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.00308 0.00000 0.00599 2 R2 0.00419 0.00000 0.00000 0.01425 3 R3 0.00346 0.00000 -0.00005 0.01661 4 R4 -0.06462 -0.00308 0.00000 0.02060 5 R5 0.00000 0.00000 0.00003 0.02089 6 R6 0.57945 0.00000 0.00000 0.04128 7 R7 -0.00419 0.00000 0.00000 0.04138 8 R8 -0.00346 0.00000 0.00006 0.04958 9 R9 -0.06462 0.00308 0.00000 0.05311 10 R10 -0.00346 0.00000 0.00000 0.05537 11 R11 -0.00419 0.00000 0.00000 0.06294 12 R12 0.06462 -0.00308 0.00000 0.06463 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00346 0.00000 0.00008 0.06797 15 R15 0.00419 0.00000 0.00000 0.06897 16 R16 -0.57945 0.00000 -0.00004 0.07753 17 A1 -0.04597 -0.01141 0.00000 0.07874 18 A2 -0.02046 0.00987 0.00000 0.08189 19 A3 -0.01828 -0.00123 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.00989 0.00464 0.00000 0.09839 22 A6 0.00989 -0.00464 0.00001 0.10242 23 A7 -0.10819 -0.00918 0.00012 0.12077 24 A8 0.04597 0.01141 0.00000 0.14957 25 A9 0.02046 -0.00987 0.00000 0.14979 26 A10 -0.04611 -0.01055 0.00000 0.15909 27 A11 -0.00909 0.01420 0.00000 0.19262 28 A12 0.01828 0.00123 -0.00010 0.21644 29 A13 -0.10819 0.00918 0.00007 0.35975 30 A14 -0.00909 -0.01420 0.00000 0.36030 31 A15 -0.04611 0.01055 0.00000 0.36030 32 A16 0.02046 0.00987 0.00000 0.36030 33 A17 0.04597 -0.01141 0.00000 0.36057 34 A18 0.01828 -0.00123 0.00000 0.36057 35 A19 0.00000 0.00000 0.00000 0.36057 36 A20 0.00989 0.00464 0.00000 0.36367 37 A21 -0.00989 -0.00464 -0.00013 0.36912 38 A22 -0.02046 -0.00987 -0.00029 0.38478 39 A23 -0.04597 0.01141 0.00000 0.39374 40 A24 -0.01828 0.00123 0.00000 0.41511 41 A25 0.10819 0.00918 0.00000 0.43173 42 A26 0.04611 0.01055 -0.00009 0.44592 43 A27 0.00909 -0.01420 0.000001000.00000 44 A28 0.10819 -0.00918 0.000001000.00000 45 A29 0.00909 0.01420 0.000001000.00000 46 A30 0.04611 -0.01055 0.000001000.00000 47 D1 0.16619 -0.08283 0.000001000.00000 48 D2 0.16418 -0.08189 0.000001000.00000 49 D3 -0.01398 -0.08885 0.000001000.00000 50 D4 -0.01599 -0.08791 0.000001000.00000 51 D5 0.05459 -0.09700 0.000001000.00000 52 D6 0.16619 -0.08283 0.000001000.00000 53 D7 -0.01398 -0.08885 0.000001000.00000 54 D8 0.05258 -0.09606 0.000001000.00000 55 D9 0.16418 -0.08189 0.000001000.00000 56 D10 -0.01599 -0.08791 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 0.00074 0.21116 0.000001000.00000 59 D13 0.01190 0.20793 0.000001000.00000 60 D14 -0.01190 0.20793 0.000001000.00000 61 D15 -0.01115 0.21563 0.000001000.00000 62 D16 0.00000 0.21239 0.000001000.00000 63 D17 -0.00074 0.21116 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01115 0.21563 0.000001000.00000 66 D20 -0.05459 -0.09700 0.000001000.00000 67 D21 -0.05258 -0.09606 0.000001000.00000 68 D22 0.01398 -0.08885 0.000001000.00000 69 D23 0.01599 -0.08791 0.000001000.00000 70 D24 -0.16619 -0.08283 0.000001000.00000 71 D25 -0.16418 -0.08189 0.000001000.00000 72 D26 0.01398 -0.08885 0.000001000.00000 73 D27 -0.16619 -0.08283 0.000001000.00000 74 D28 0.01599 -0.08791 0.000001000.00000 75 D29 -0.16418 -0.08189 0.000001000.00000 76 D30 0.05459 -0.09700 0.000001000.00000 77 D31 0.05258 -0.09606 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 0.00074 0.21116 0.000001000.00000 80 D34 0.01190 0.20793 0.000001000.00000 81 D35 -0.01190 0.20793 0.000001000.00000 82 D36 -0.01115 0.21563 0.000001000.00000 83 D37 0.00000 0.21239 0.000001000.00000 84 D38 -0.00074 0.21116 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01115 0.21563 0.000001000.00000 87 D41 -0.05459 -0.09700 0.000001000.00000 88 D42 -0.05258 -0.09606 0.000001000.00000 RFO step: Lambda0=5.994170321D-03 Lambda=-8.36033616D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032894 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00006 0.00000 -0.00008 -0.00011 2.61045 R2 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02943 R3 2.03041 -0.00015 0.00000 -0.00037 -0.00018 2.03022 R4 2.61056 -0.00006 0.00000 -0.00009 -0.00011 2.61045 R5 2.03405 0.00000 0.00000 0.00002 0.00002 2.03407 R6 4.04470 0.00004 0.00000 -0.00066 -0.00064 4.04406 R7 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02943 R8 2.03041 -0.00015 0.00000 -0.00037 -0.00018 2.03022 R9 2.61056 -0.00006 0.00000 -0.00008 -0.00011 2.61045 R10 2.03041 -0.00015 0.00000 -0.00037 -0.00018 2.03022 R11 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02943 R12 2.61056 -0.00006 0.00000 -0.00009 -0.00011 2.61045 R13 2.03405 0.00000 0.00000 0.00002 0.00002 2.03407 R14 2.03041 -0.00015 0.00000 -0.00037 -0.00018 2.03022 R15 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02943 R16 4.04470 0.00004 0.00000 -0.00066 -0.00064 4.04406 A1 2.08842 -0.00003 0.00000 -0.00034 -0.00034 2.08807 A2 2.07428 0.00001 0.00000 0.00018 0.00007 2.07434 A3 2.00200 -0.00001 0.00000 -0.00041 -0.00025 2.00175 A4 2.12411 -0.00007 0.00000 -0.00049 -0.00043 2.12368 A5 2.04982 0.00003 0.00000 0.00014 0.00010 2.04993 A6 2.04982 0.00003 0.00000 0.00014 0.00010 2.04993 A7 1.80403 0.00003 0.00000 0.00043 0.00044 1.80446 A8 2.08842 -0.00003 0.00000 -0.00033 -0.00034 2.08807 A9 2.07428 0.00001 0.00000 0.00017 0.00007 2.07434 A10 1.76350 0.00002 0.00000 0.00050 0.00048 1.76399 A11 1.59498 -0.00001 0.00000 0.00018 0.00012 1.59510 A12 2.00200 -0.00001 0.00000 -0.00041 -0.00025 2.00175 A13 1.80403 0.00003 0.00000 0.00044 0.00044 1.80446 A14 1.59498 -0.00001 0.00000 0.00016 0.00012 1.59510 A15 1.76350 0.00002 0.00000 0.00052 0.00048 1.76399 A16 2.07428 0.00001 0.00000 0.00018 0.00007 2.07434 A17 2.08842 -0.00003 0.00000 -0.00034 -0.00034 2.08807 A18 2.00200 -0.00001 0.00000 -0.00041 -0.00025 2.00175 A19 2.12411 -0.00007 0.00000 -0.00049 -0.00043 2.12368 A20 2.04982 0.00003 0.00000 0.00014 0.00010 2.04993 A21 2.04982 0.00003 0.00000 0.00014 0.00010 2.04993 A22 2.07428 0.00001 0.00000 0.00017 0.00007 2.07434 A23 2.08842 -0.00003 0.00000 -0.00033 -0.00034 2.08807 A24 2.00200 -0.00001 0.00000 -0.00041 -0.00025 2.00175 A25 1.80403 0.00003 0.00000 0.00044 0.00044 1.80446 A26 1.76350 0.00002 0.00000 0.00052 0.00048 1.76399 A27 1.59498 -0.00001 0.00000 0.00016 0.00012 1.59510 A28 1.80403 0.00003 0.00000 0.00043 0.00044 1.80446 A29 1.59498 -0.00001 0.00000 0.00018 0.00012 1.59510 A30 1.76350 0.00002 0.00000 0.00050 0.00048 1.76399 D1 3.07177 0.00002 0.00000 0.00010 0.00007 3.07184 D2 0.30311 0.00003 0.00000 0.00070 0.00069 0.30381 D3 -0.59991 -0.00004 0.00000 -0.00121 -0.00110 -0.60101 D4 2.91462 -0.00002 0.00000 -0.00061 -0.00047 2.91414 D5 -1.13079 0.00002 0.00000 0.00060 0.00068 -1.13012 D6 -3.07177 -0.00002 0.00000 -0.00018 -0.00007 -3.07184 D7 0.59991 0.00004 0.00000 0.00112 0.00110 0.60101 D8 1.63787 0.00000 0.00000 -0.00001 0.00005 1.63792 D9 -0.30311 -0.00003 0.00000 -0.00079 -0.00069 -0.30381 D10 -2.91462 0.00002 0.00000 0.00052 0.00047 -2.91414 D11 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D12 2.09647 0.00002 0.00000 0.00041 0.00018 2.09664 D13 -2.17066 0.00001 0.00000 0.00009 0.00000 -2.17066 D14 2.17066 -0.00001 0.00000 0.00013 0.00000 2.17066 D15 -2.01606 0.00001 0.00000 0.00044 0.00018 -2.01588 D16 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D17 -2.09647 -0.00002 0.00000 -0.00019 -0.00018 -2.09664 D18 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D19 2.01606 -0.00001 0.00000 -0.00021 -0.00018 2.01588 D20 1.13079 -0.00002 0.00000 -0.00070 -0.00068 1.13012 D21 -1.63787 0.00000 0.00000 -0.00009 -0.00005 -1.63792 D22 -0.59991 -0.00004 0.00000 -0.00121 -0.00110 -0.60101 D23 2.91462 -0.00002 0.00000 -0.00061 -0.00047 2.91414 D24 3.07177 0.00002 0.00000 0.00010 0.00007 3.07184 D25 0.30311 0.00003 0.00000 0.00070 0.00069 0.30381 D26 0.59991 0.00004 0.00000 0.00112 0.00110 0.60101 D27 -3.07177 -0.00002 0.00000 -0.00018 -0.00007 -3.07184 D28 -2.91462 0.00002 0.00000 0.00052 0.00047 -2.91414 D29 -0.30311 -0.00003 0.00000 -0.00079 -0.00069 -0.30381 D30 1.13079 -0.00002 0.00000 -0.00070 -0.00068 1.13012 D31 -1.63787 0.00000 0.00000 -0.00009 -0.00005 -1.63792 D32 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D33 -2.09647 -0.00002 0.00000 -0.00019 -0.00018 -2.09664 D34 2.17066 -0.00001 0.00000 0.00013 0.00000 2.17066 D35 -2.17066 0.00001 0.00000 0.00009 0.00000 -2.17066 D36 2.01606 -0.00001 0.00000 -0.00021 -0.00018 2.01588 D37 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D38 2.09647 0.00002 0.00000 0.00041 0.00018 2.09664 D39 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D40 -2.01606 0.00001 0.00000 0.00044 0.00018 -2.01588 D41 -1.13079 0.00002 0.00000 0.00060 0.00068 -1.13012 D42 1.63787 0.00000 0.00000 -0.00001 0.00005 1.63792 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-3.737897D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 1.0747 1.0848 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1404 1.5526 3.2253 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 1.0848 1.0747 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0744 1.0848 1.0747 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 1.0747 1.0848 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1404 3.2253 1.5526 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6574 121.8653 112.7434 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8473 121.8234 112.844 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7064 116.3111 107.7108 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7023 124.813 124.813 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 117.4462 119.6734 115.5057 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4462 115.5057 119.6734 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3631 100.0 64.1281 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6574 112.7434 121.8653 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8473 112.844 121.8234 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0414 111.201 98.079 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3855 112.3172 108.7944 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7064 107.7108 116.3111 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3631 100.0 64.1281 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3855 112.3172 108.7944 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0414 111.201 98.079 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8473 112.844 121.8234 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6574 112.7434 121.8653 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7064 107.7108 116.3111 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7023 124.813 124.813 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4462 115.5057 119.6734 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4462 119.6734 115.5057 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8473 121.8234 112.844 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6574 121.8653 112.7434 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7064 116.3111 107.7108 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3631 64.1281 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0414 98.079 111.201 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3855 108.7944 112.3172 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3631 64.1281 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3855 108.7944 112.3172 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0414 98.079 111.201 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9996 179.1131 -127.1795 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.367 0.1812 53.8488 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3722 -1.0539 -4.8675 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9952 -179.9858 176.1608 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7896 -114.65 -95.8637 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9996 127.1795 -179.1131 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.3722 4.8675 1.0539 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8429 64.3217 83.0682 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.367 -53.8488 -0.1812 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9952 -176.1608 179.9858 -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) 120.1187 119.9015 117.0008 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3696 -119.3053 -121.5856 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3696 119.3053 121.5856 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5117 -120.7932 -121.4135 -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) -120.1187 -119.9015 -117.0008 -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) 115.5117 120.7932 121.4135 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7896 114.65 95.8637 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8429 -64.3217 -83.0682 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3722 -4.8675 -1.0539 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9952 176.1608 -179.9858 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9996 -127.1795 179.1131 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.367 53.8488 0.1812 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3722 1.0539 4.8675 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9996 -179.1131 127.1795 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9952 179.9858 -176.1608 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.367 -0.1812 -53.8488 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7896 95.8637 114.65 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8429 -83.0682 -64.3217 -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) -120.1187 -117.0008 -119.9015 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3696 121.5856 119.3053 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3696 -121.5856 -119.3053 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5117 121.4135 120.7932 -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) 120.1187 117.0008 119.9015 -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) -115.5117 -121.4135 -120.7932 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7896 -95.8637 -114.65 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8429 83.0682 64.3217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062983 -0.517304 0.168804 2 6 0 0.083803 0.345439 1.237695 3 6 0 1.181064 0.284116 2.074747 4 6 0 0.984317 -1.631646 3.008716 5 6 0 -0.171642 -2.141879 2.450307 6 6 0 -0.259730 -2.433066 1.102773 7 1 0 -0.959067 -0.483583 -0.422136 8 1 0 -0.804426 0.819766 1.618012 9 1 0 -1.092402 -1.984315 2.985053 10 1 0 0.612396 -2.799893 0.593588 11 1 0 -1.193626 -2.767531 0.691330 12 1 0 0.813918 -0.837627 -0.363053 13 1 0 1.231087 0.927322 2.933290 14 1 0 2.134667 0.013205 1.660401 15 1 0 1.933144 -1.949062 2.617042 16 1 0 0.996528 -1.356625 4.046757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412995 1.381448 0.000000 4 C 3.225476 2.802910 2.140362 0.000000 5 C 2.802910 2.778926 2.802910 1.381448 0.000000 6 C 2.140362 2.802910 3.225476 2.412995 1.381448 7 H 1.073925 2.128355 3.376973 4.106767 3.408947 8 H 2.106584 1.076373 2.106584 3.338125 3.140775 9 H 3.338125 3.140775 3.338125 2.106584 1.076373 10 H 2.418014 3.253828 3.468188 2.708499 2.120166 11 H 2.571946 3.408947 4.106767 3.376973 2.128355 12 H 1.074446 2.120166 2.708499 3.468188 3.253828 13 H 3.376973 2.128355 1.073925 2.571946 3.408947 14 H 2.708499 2.120166 1.074446 2.418014 3.253828 15 H 3.468188 3.253828 2.418014 1.074446 2.120166 16 H 4.106767 3.408947 2.571946 1.073925 2.128355 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338125 2.425868 0.000000 9 H 2.106584 3.725441 3.132826 0.000000 10 H 1.074446 2.977664 4.019796 3.048049 0.000000 11 H 1.073925 2.551714 3.725441 2.425868 1.808954 12 H 2.418014 1.808954 3.048049 4.019796 2.192319 13 H 4.106767 4.248096 2.425868 3.725441 4.443998 14 H 3.468188 3.762307 3.048049 4.019796 3.371783 15 H 2.708499 4.443998 4.019796 3.048049 2.561768 16 H 3.376973 4.955558 3.725441 2.425868 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955558 3.762307 0.000000 14 H 4.443998 2.561768 1.808954 0.000000 15 H 3.762307 3.371783 2.977664 2.192319 0.000000 16 H 4.248096 4.443998 2.551714 2.977664 1.808954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206497 1.070181 0.178359 2 6 0 0.000000 1.389463 -0.413943 3 6 0 -1.206497 1.070181 0.178359 4 6 0 -1.206497 -1.070181 0.178359 5 6 0 0.000000 -1.389463 -0.413943 6 6 0 1.206497 -1.070181 0.178359 7 1 0 2.124048 1.275857 -0.340402 8 1 0 0.000000 1.566413 -1.475671 9 1 0 0.000000 -1.566413 -1.475671 10 1 0 1.280884 -1.096160 1.249912 11 1 0 2.124048 -1.275857 -0.340402 12 1 0 1.280884 1.096160 1.249912 13 1 0 -2.124048 1.275857 -0.340402 14 1 0 -1.280884 1.096160 1.249912 15 1 0 -1.280884 -1.096160 1.249912 16 1 0 -2.124048 -1.275857 -0.340402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341659 3.7589106 2.3801333 ********************************************************************** 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03906 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77580 -0.72502 -0.66475 -0.62741 -0.61199 Alpha occ. eigenvalues -- -0.56345 -0.54073 -0.52282 -0.50452 -0.48518 Alpha occ. eigenvalues -- -0.47657 -0.31336 -0.29216 Alpha virt. eigenvalues -- 0.14572 0.17055 0.26434 0.28735 0.30571 Alpha virt. eigenvalues -- 0.31838 0.34067 0.35695 0.37633 0.38681 Alpha virt. eigenvalues -- 0.38923 0.42532 0.43027 0.48114 0.53558 Alpha virt. eigenvalues -- 0.59313 0.63309 0.84103 0.87178 0.96821 Alpha virt. eigenvalues -- 0.96900 0.98622 1.00482 1.01012 1.07032 Alpha virt. eigenvalues -- 1.08306 1.09458 1.12963 1.16194 1.18643 Alpha virt. eigenvalues -- 1.25701 1.25792 1.31741 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37287 1.37379 1.40834 1.41326 Alpha virt. eigenvalues -- 1.43849 1.46703 1.47391 1.61218 1.78589 Alpha virt. eigenvalues -- 1.84906 1.86632 1.97383 2.11099 2.63518 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342036 0.439235 -0.105719 -0.020003 -0.032990 0.081125 2 C 0.439235 5.282101 0.439235 -0.032990 -0.086149 -0.032990 3 C -0.105719 0.439235 5.342036 0.081125 -0.032990 -0.020003 4 C -0.020003 -0.032990 0.081125 5.342036 0.439235 -0.105719 5 C -0.032990 -0.086149 -0.032990 0.439235 5.282101 0.439235 6 C 0.081125 -0.032990 -0.020003 -0.105719 0.439235 5.342036 7 H 0.392466 -0.044215 0.003241 0.000120 0.000417 -0.009496 8 H -0.043465 0.407739 -0.043465 0.000475 -0.000292 0.000475 9 H 0.000475 -0.000292 0.000475 -0.043465 0.407739 -0.043465 10 H -0.016263 -0.000074 0.000332 0.000915 -0.054324 0.395191 11 H -0.009496 0.000417 0.000120 0.003241 -0.044215 0.392466 12 H 0.395191 -0.054324 0.000915 0.000332 -0.000074 -0.016263 13 H 0.003241 -0.044215 0.392466 -0.009496 0.000417 0.000120 14 H 0.000915 -0.054324 0.395191 -0.016263 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016263 0.395191 -0.054324 0.000915 16 H 0.000120 0.000417 -0.009496 0.392466 -0.044215 0.003241 7 8 9 10 11 12 1 C 0.392466 -0.043465 0.000475 -0.016263 -0.009496 0.395191 2 C -0.044215 0.407739 -0.000292 -0.000074 0.000417 -0.054324 3 C 0.003241 -0.043465 0.000475 0.000332 0.000120 0.000915 4 C 0.000120 0.000475 -0.043465 0.000915 0.003241 0.000332 5 C 0.000417 -0.000292 0.407739 -0.054324 -0.044215 -0.000074 6 C -0.009496 0.000475 -0.043465 0.395191 0.392466 -0.016263 7 H 0.468241 -0.002364 -0.000007 0.000226 -0.000081 -0.023455 8 H -0.002364 0.469749 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469749 0.002373 -0.002364 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477441 -0.023455 -0.001573 11 H -0.000081 -0.000007 -0.002364 -0.023455 0.468241 0.000226 12 H -0.023455 0.002373 -0.000006 -0.001573 0.000226 0.477441 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003241 0.000915 0.000332 0.000120 2 C -0.044215 -0.054324 -0.000074 0.000417 3 C 0.392466 0.395191 -0.016263 -0.009496 4 C -0.009496 -0.016263 0.395191 0.392466 5 C 0.000417 -0.000074 -0.054324 -0.044215 6 C 0.000120 0.000332 0.000915 0.003241 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468241 -0.023455 0.000226 -0.000081 14 H -0.023455 0.477441 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477441 -0.023455 16 H -0.000081 0.000226 -0.023455 0.468241 Mulliken atomic charges: 1 1 C -0.427200 2 C -0.219495 3 C -0.427200 4 C -0.427200 5 C -0.219495 6 C -0.427200 7 H 0.214998 8 H 0.208751 9 H 0.208751 10 H 0.217574 11 H 0.214998 12 H 0.217574 13 H 0.214998 14 H 0.217574 15 H 0.217574 16 H 0.214998 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010744 3 C 0.005372 4 C 0.005372 5 C -0.010744 6 C 0.005372 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1577 Tot= 0.1577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7118 YY= -44.8308 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1833 YY= -5.9357 ZZ= 2.7524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4294 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2450 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7809 YYYY= -435.1831 ZZZZ= -89.1549 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4925 XXZZ= -68.2418 YYZZ= -76.0040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288255753716D+02 E-N=-9.959955643198D+02 KE= 2.312120531075D+02 Symmetry A1 KE= 7.439010773607D+01 Symmetry A2 KE= 3.974650069520D+01 Symmetry B1 KE= 4.104539997743D+01 Symmetry B2 KE= 7.603004469879D+01 Atom 3 needs constant AL= 124.8130110100 but is 121.7022737481 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||# opt=(qst2,noe igen) freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-0. 0629831726,-0.5173041786,0.1688040446|C,0.0838026754,0.3454385415,1.23 76948118|C,1.1810636347,0.2841155064,2.0747470389|C,0.9843170554,-1.63 16464386,3.0087158374|C,-0.1716419999,-2.1418788478,2.4503072867|C,-0. 2597297519,-2.4330661237,1.1027728432|H,-0.9590670111,-0.4835829186,-0 .4221364878|H,-0.8044261567,0.8197658357,1.618012069|H,-1.0924021148,- 1.9843153512,2.9850526577|H,0.6123956595,-2.7998933676,0.5935881882|H, -1.19362587,-2.7675308137,0.6913296592|H,0.8139182349,-0.8376265647,-0 .3630525745|H,1.2310866723,0.9273224146,2.9332903697|H,2.1346668212,0. 0132046981,1.6604014469|H,1.9331442457,-1.9490621048,2.6170422096|H,0. 9965278134,-1.3566254806,4.0467565168||Version=IA32W-G03RevE.01|State= 1-A1|HF=-231.6028021|RMSD=3.095e-009|RMSF=7.790e-005|Thermal=0.|Dipole =0.0528641,-0.0184658,-0.0267409|PG=C02V [SGV(C2H2),X(C4H8)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 02:21:14 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\g03W\Scratch\cope_geometry_boat_qst2.chk Charge = 0 Multiplicity = 1 C,0,-0.0629831726,-0.5173041786,0.1688040446 C,0,0.0838026754,0.3454385415,1.2376948118 C,0,1.1810636347,0.2841155064,2.0747470389 C,0,0.9843170554,-1.6316464386,3.0087158374 C,0,-0.1716419999,-2.1418788478,2.4503072867 C,0,-0.2597297519,-2.4330661237,1.1027728432 H,0,-0.9590670111,-0.4835829186,-0.4221364878 H,0,-0.8044261567,0.8197658357,1.618012069 H,0,-1.0924021148,-1.9843153512,2.9850526577 H,0,0.6123956595,-2.7998933676,0.5935881882 H,0,-1.19362587,-2.7675308137,0.6913296592 H,0,0.8139182349,-0.8376265647,-0.3630525745 H,0,1.2310866723,0.9273224146,2.9332903697 H,0,2.1346668212,0.0132046981,1.6604014469 H,0,1.9331442457,-1.9490621048,2.6170422096 H,0,0.9965278134,-1.3566254806,4.0467565168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0744 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0744 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6574 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8473 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7064 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7023 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4462 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3631 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6574 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8473 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0414 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3855 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7064 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3631 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3855 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0414 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8473 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6574 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7064 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.7023 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4462 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4462 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8473 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6574 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7064 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3631 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0414 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3855 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3631 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3855 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0414 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9996 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.367 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.3722 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9952 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7896 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9996 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.3722 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8429 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.367 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9952 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3696 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3696 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5117 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1187 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5117 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7896 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8429 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3722 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9952 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9996 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.367 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.3722 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9996 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9952 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.367 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7896 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8429 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1187 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3696 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3696 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5117 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1187 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5117 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7896 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8429 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 -0.062983 -0.517304 0.168804 2 6 0 0.083803 0.345439 1.237695 3 6 0 1.181064 0.284116 2.074747 4 6 0 0.984317 -1.631646 3.008716 5 6 0 -0.171642 -2.141879 2.450307 6 6 0 -0.259730 -2.433066 1.102773 7 1 0 -0.959067 -0.483583 -0.422136 8 1 0 -0.804426 0.819766 1.618012 9 1 0 -1.092402 -1.984315 2.985053 10 1 0 0.612396 -2.799893 0.593588 11 1 0 -1.193626 -2.767531 0.691330 12 1 0 0.813918 -0.837627 -0.363053 13 1 0 1.231087 0.927322 2.933290 14 1 0 2.134667 0.013205 1.660401 15 1 0 1.933144 -1.949062 2.617042 16 1 0 0.996528 -1.356625 4.046757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412995 1.381448 0.000000 4 C 3.225476 2.802910 2.140362 0.000000 5 C 2.802910 2.778926 2.802910 1.381448 0.000000 6 C 2.140362 2.802910 3.225476 2.412995 1.381448 7 H 1.073925 2.128355 3.376973 4.106767 3.408947 8 H 2.106584 1.076373 2.106584 3.338125 3.140775 9 H 3.338125 3.140775 3.338125 2.106584 1.076373 10 H 2.418014 3.253828 3.468188 2.708499 2.120166 11 H 2.571946 3.408947 4.106767 3.376973 2.128355 12 H 1.074446 2.120166 2.708499 3.468188 3.253828 13 H 3.376973 2.128355 1.073925 2.571946 3.408947 14 H 2.708499 2.120166 1.074446 2.418014 3.253828 15 H 3.468188 3.253828 2.418014 1.074446 2.120166 16 H 4.106767 3.408947 2.571946 1.073925 2.128355 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338125 2.425868 0.000000 9 H 2.106584 3.725441 3.132826 0.000000 10 H 1.074446 2.977664 4.019796 3.048049 0.000000 11 H 1.073925 2.551714 3.725441 2.425868 1.808954 12 H 2.418014 1.808954 3.048049 4.019796 2.192319 13 H 4.106767 4.248096 2.425868 3.725441 4.443998 14 H 3.468188 3.762307 3.048049 4.019796 3.371783 15 H 2.708499 4.443998 4.019796 3.048049 2.561768 16 H 3.376973 4.955558 3.725441 2.425868 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955558 3.762307 0.000000 14 H 4.443998 2.561768 1.808954 0.000000 15 H 3.762307 3.371783 2.977664 2.192319 0.000000 16 H 4.248096 4.443998 2.551714 2.977664 1.808954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206497 1.070181 0.178359 2 6 0 0.000000 1.389463 -0.413943 3 6 0 -1.206497 1.070181 0.178359 4 6 0 -1.206497 -1.070181 0.178359 5 6 0 0.000000 -1.389463 -0.413943 6 6 0 1.206497 -1.070181 0.178359 7 1 0 2.124048 1.275857 -0.340402 8 1 0 0.000000 1.566413 -1.475671 9 1 0 0.000000 -1.566413 -1.475671 10 1 0 1.280884 -1.096160 1.249912 11 1 0 2.124048 -1.275857 -0.340402 12 1 0 1.280884 1.096160 1.249912 13 1 0 -2.124048 1.275857 -0.340402 14 1 0 -1.280884 1.096160 1.249912 15 1 0 -1.280884 -1.096160 1.249912 16 1 0 -2.124048 -1.275857 -0.340402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341659 3.7589106 2.3801333 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 228.8255753716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: C:\g03W\Scratch\cope_geometry_boat_qst2.chk 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802115 A.U. after 1 cycles Convg = 0.4957D-09 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03906 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77580 -0.72502 -0.66475 -0.62741 -0.61199 Alpha occ. eigenvalues -- -0.56345 -0.54073 -0.52282 -0.50452 -0.48518 Alpha occ. eigenvalues -- -0.47657 -0.31336 -0.29216 Alpha virt. eigenvalues -- 0.14572 0.17055 0.26434 0.28735 0.30571 Alpha virt. eigenvalues -- 0.31838 0.34067 0.35695 0.37633 0.38681 Alpha virt. eigenvalues -- 0.38923 0.42532 0.43027 0.48114 0.53558 Alpha virt. eigenvalues -- 0.59313 0.63309 0.84103 0.87178 0.96821 Alpha virt. eigenvalues -- 0.96900 0.98622 1.00482 1.01012 1.07032 Alpha virt. eigenvalues -- 1.08306 1.09458 1.12963 1.16194 1.18643 Alpha virt. eigenvalues -- 1.25701 1.25792 1.31741 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37287 1.37379 1.40834 1.41326 Alpha virt. eigenvalues -- 1.43849 1.46703 1.47391 1.61218 1.78589 Alpha virt. eigenvalues -- 1.84906 1.86632 1.97383 2.11099 2.63518 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342036 0.439235 -0.105719 -0.020003 -0.032990 0.081125 2 C 0.439235 5.282101 0.439235 -0.032990 -0.086149 -0.032990 3 C -0.105719 0.439235 5.342036 0.081125 -0.032990 -0.020003 4 C -0.020003 -0.032990 0.081125 5.342036 0.439235 -0.105719 5 C -0.032990 -0.086149 -0.032990 0.439235 5.282101 0.439235 6 C 0.081125 -0.032990 -0.020003 -0.105719 0.439235 5.342036 7 H 0.392466 -0.044215 0.003241 0.000120 0.000417 -0.009496 8 H -0.043465 0.407739 -0.043465 0.000475 -0.000292 0.000475 9 H 0.000475 -0.000292 0.000475 -0.043465 0.407739 -0.043465 10 H -0.016263 -0.000074 0.000332 0.000915 -0.054324 0.395191 11 H -0.009496 0.000417 0.000120 0.003241 -0.044215 0.392466 12 H 0.395191 -0.054324 0.000915 0.000332 -0.000074 -0.016263 13 H 0.003241 -0.044215 0.392466 -0.009496 0.000417 0.000120 14 H 0.000915 -0.054324 0.395191 -0.016263 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016263 0.395191 -0.054324 0.000915 16 H 0.000120 0.000417 -0.009496 0.392466 -0.044215 0.003241 7 8 9 10 11 12 1 C 0.392466 -0.043465 0.000475 -0.016263 -0.009496 0.395191 2 C -0.044215 0.407739 -0.000292 -0.000074 0.000417 -0.054324 3 C 0.003241 -0.043465 0.000475 0.000332 0.000120 0.000915 4 C 0.000120 0.000475 -0.043465 0.000915 0.003241 0.000332 5 C 0.000417 -0.000292 0.407739 -0.054324 -0.044215 -0.000074 6 C -0.009496 0.000475 -0.043465 0.395191 0.392466 -0.016263 7 H 0.468241 -0.002364 -0.000007 0.000226 -0.000081 -0.023455 8 H -0.002364 0.469749 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469749 0.002373 -0.002364 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477441 -0.023455 -0.001573 11 H -0.000081 -0.000007 -0.002364 -0.023455 0.468241 0.000226 12 H -0.023455 0.002373 -0.000006 -0.001573 0.000226 0.477441 13 H -0.000058 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003241 0.000915 0.000332 0.000120 2 C -0.044215 -0.054324 -0.000074 0.000417 3 C 0.392466 0.395191 -0.016263 -0.009496 4 C -0.009496 -0.016263 0.395191 0.392466 5 C 0.000417 -0.000074 -0.054324 -0.044215 6 C 0.000120 0.000332 0.000915 0.003241 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468241 -0.023455 0.000226 -0.000081 14 H -0.023455 0.477441 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477441 -0.023455 16 H -0.000081 0.000226 -0.023455 0.468241 Mulliken atomic charges: 1 1 C -0.427200 2 C -0.219495 3 C -0.427200 4 C -0.427200 5 C -0.219495 6 C -0.427200 7 H 0.214998 8 H 0.208751 9 H 0.208751 10 H 0.217574 11 H 0.214998 12 H 0.217574 13 H 0.214998 14 H 0.217574 15 H 0.217574 16 H 0.214998 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010744 3 C 0.005372 4 C 0.005372 5 C -0.010744 6 C 0.005372 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064295 2 C -0.168785 3 C 0.064295 4 C 0.064295 5 C -0.168785 6 C 0.064295 7 H 0.005003 8 H 0.022837 9 H 0.022837 10 H 0.003676 11 H 0.005003 12 H 0.003676 13 H 0.005003 14 H 0.003676 15 H 0.003676 16 H 0.005003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072974 2 C -0.145948 3 C 0.072974 4 C 0.072974 5 C -0.145948 6 C 0.072974 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): = 587.8114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1577 Tot= 0.1577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7118 YY= -44.8308 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1833 YY= -5.9357 ZZ= 2.7524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4294 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2450 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7809 YYYY= -435.1831 ZZZZ= -89.1549 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4925 XXZZ= -68.2418 YYZZ= -76.0040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288255753716D+02 E-N=-9.959955642216D+02 KE= 2.312120530684D+02 Symmetry A1 KE= 7.439010772333D+01 Symmetry A2 KE= 3.974650068813D+01 Symmetry B1 KE= 4.104539996782D+01 Symmetry B2 KE= 7.603004468912D+01 Exact polarizability: 74.256 0.000 63.752 0.000 0.000 50.346 Approx polarizability: 74.185 0.000 59.548 0.000 0.000 47.606 Full mass-weighted force constant matrix: Low frequencies --- -839.5981 -0.0011 -0.0010 0.0004 3.6754 6.2634 Low frequencies --- 12.0319 155.9302 382.1814 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1510245 6.2356386 0.3273423 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000946 -0.5148608 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 -- -839.5981 155.9302 382.1814 Red. masses -- 8.4688 2.2265 5.4049 Frc consts -- 3.5173 0.0319 0.4651 IR Inten -- 1.5863 0.0000 0.0620 Raman Activ -- 27.0437 0.1955 42.4075 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 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 0.29 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 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 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 -0.29 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 -- 395.1515 441.7741 459.4001 Red. masses -- 4.5458 2.1414 2.1544 Frc consts -- 0.4182 0.2462 0.2679 IR Inten -- 0.0000 12.0871 0.0035 Raman Activ -- 21.1058 18.2711 1.8216 Depolar (P) -- 0.7500 0.7500 0.1142 Depolar (U) -- 0.8571 0.8571 0.2050 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 -0.13 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 -0.13 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 -0.13 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 -0.13 7 8 9 B2 A1 A1 Frequencies -- 460.2172 494.4435 858.8478 Red. masses -- 1.7191 1.8145 1.4361 Frc consts -- 0.2145 0.2614 0.6241 IR Inten -- 2.8754 0.0410 0.1234 Raman Activ -- 0.5859 8.1698 5.1347 Depolar (P) -- 0.7500 0.1986 0.7311 Depolar (U) -- 0.8571 0.3314 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 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 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -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 0.01 0.03 0.09 -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 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 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 -- 865.7119 872.2296 886.3814 Red. masses -- 1.2591 1.4571 1.0888 Frc consts -- 0.5560 0.6531 0.5040 IR Inten -- 16.1901 71.7189 6.9794 Raman Activ -- 1.1713 6.2610 0.5972 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 0.04 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 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 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 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -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 -0.19 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.5506 1085.4507 1105.8660 Red. masses -- 1.2288 1.0426 1.8272 Frc consts -- 0.6975 0.7237 1.3165 IR Inten -- 0.0000 0.0000 2.6561 Raman Activ -- 0.7853 3.8430 7.0960 Depolar (P) -- 0.7500 0.7500 0.0507 Depolar (U) -- 0.8571 0.8571 0.0964 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 -0.15 -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 0.15 -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 0.15 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 -0.15 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.5592 1131.1671 1160.6470 Red. masses -- 1.0767 1.9150 1.2618 Frc consts -- 0.7951 1.4437 1.0015 IR Inten -- 0.2056 26.2396 0.1536 Raman Activ -- 0.0001 0.1083 19.5204 Depolar (P) -- 0.7500 0.7500 0.3169 Depolar (U) -- 0.8571 0.8571 0.4813 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 -- 1162.5403 1188.5817 1198.2593 Red. masses -- 1.2211 1.2170 1.2362 Frc consts -- 0.9723 1.0130 1.0458 IR Inten -- 31.4588 0.0000 0.0000 Raman Activ -- 2.9743 5.3349 6.8937 Depolar (P) -- 0.7500 0.1533 0.7500 Depolar (U) -- 0.8571 0.2659 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 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -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 -- 1218.7587 1396.6068 1403.1903 Red. masses -- 1.2697 1.4492 2.0930 Frc consts -- 1.1112 1.6654 2.4280 IR Inten -- 20.5726 3.5268 2.1233 Raman Activ -- 3.2610 7.0358 2.6028 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 -- 1417.7891 1423.6430 1582.9468 Red. masses -- 1.8756 1.3471 1.3349 Frc consts -- 2.2213 1.6086 1.9708 IR Inten -- 0.1057 0.0000 10.4187 Raman Activ -- 9.9179 8.9480 0.0177 Depolar (P) -- 0.0500 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 -- 1599.6751 1671.4260 1687.1158 Red. masses -- 1.1984 1.2690 1.5066 Frc consts -- 1.8068 2.0887 2.5266 IR Inten -- 0.0000 0.5719 0.0558 Raman Activ -- 9.3619 3.5270 23.4525 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 A2 Frequencies -- 1687.1395 1747.6106 3301.6304 Red. masses -- 1.2400 2.8527 1.0591 Frc consts -- 2.0796 5.1333 6.8023 IR Inten -- 8.4509 0.0000 0.0000 Raman Activ -- 10.5046 22.4168 26.2158 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 0.03 0.00 0.02 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.26 -0.05 0.15 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.26 -0.05 -0.15 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 -0.26 0.05 -0.15 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 0.26 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.7080 3307.2834 3308.0014 Red. masses -- 1.0685 1.0813 1.0780 Frc consts -- 6.8628 6.9686 6.9500 IR Inten -- 0.0358 27.7149 31.3171 Raman Activ -- 19.7960 76.5026 3.1032 Depolar (P) -- 0.7500 0.7078 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.23 -0.05 0.13 0.15 0.03 -0.09 -0.15 -0.03 0.09 8 1 0.00 0.09 -0.50 0.00 -0.11 0.64 0.00 -0.08 0.45 9 1 0.00 0.09 0.50 0.00 0.11 0.64 0.00 -0.08 -0.45 10 1 0.01 0.00 0.22 0.00 0.00 0.06 0.02 0.00 0.34 11 1 0.23 -0.05 -0.13 0.15 -0.03 -0.09 0.15 -0.03 -0.09 12 1 -0.01 0.00 -0.22 0.00 0.00 0.06 -0.02 0.00 -0.34 13 1 0.23 -0.05 0.13 -0.15 0.03 -0.09 0.15 -0.03 0.09 14 1 0.01 0.00 -0.22 0.00 0.00 0.06 0.02 0.00 -0.34 15 1 -0.01 0.00 0.22 0.00 0.00 0.06 -0.02 0.00 0.34 16 1 -0.23 -0.05 -0.13 -0.15 -0.03 -0.09 -0.15 -0.03 -0.09 37 38 39 B1 A1 A2 Frequencies -- 3316.4497 3323.6080 3379.1590 Red. masses -- 1.0557 1.0646 1.1149 Frc consts -- 6.8415 6.9289 7.5006 IR Inten -- 30.3324 1.2030 0.0000 Raman Activ -- 0.1556 361.5046 24.1162 Depolar (P) -- 0.7500 0.0797 0.7500 Depolar (U) -- 0.8571 0.1477 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 -0.28 -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 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.2720 3396.0218 3402.8313 Red. masses -- 1.1147 1.1139 1.1139 Frc consts -- 7.5176 7.5692 7.5995 IR Inten -- 1.7222 13.0042 39.8056 Raman Activ -- 35.9048 92.1748 99.2700 Depolar (P) -- 0.7500 0.7500 0.5883 Depolar (U) -- 0.8571 0.8571 0.7408 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 -0.32 -0.07 0.18 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 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.32 0.07 0.18 0.30 -0.06 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.32 0.07 -0.18 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.34 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.18 -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 -- 398.03157 480.12348 758.25215 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) 0.21761 0.18040 0.11423 Rotational constants (GHZ): 4.53417 3.75891 2.38013 1 imaginary frequencies ignored. Zero-point vibrational energy 398725.9 (Joules/Mol) 95.29777 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.35 549.87 568.53 635.61 660.97 (Kelvin) 662.15 711.39 1235.69 1245.56 1254.94 1275.30 1412.23 1561.72 1591.09 1610.79 1627.50 1669.91 1672.63 1710.10 1724.03 1753.52 2009.40 2018.88 2039.88 2048.30 2277.50 2301.57 2404.81 2427.38 2427.41 2514.42 4750.30 4750.42 4758.44 4759.47 4771.63 4781.92 4861.85 4867.77 4886.11 4895.91 Zero-point correction= 0.151867 (Hartree/Particle) Thermal correction to Energy= 0.157493 Thermal correction to Enthalpy= 0.158438 Thermal correction to Gibbs Free Energy= 0.123679 Sum of electronic and zero-point Energies= -231.450935 Sum of electronic and thermal Energies= -231.445309 Sum of electronic and thermal Enthalpies= -231.444365 Sum of electronic and thermal Free Energies= -231.479123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.829 21.555 73.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.051 15.593 8.930 Vibration 1 0.620 1.896 2.599 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129350D-56 -56.888234 -130.989999 Total V=0 0.923492D+13 12.965433 29.854013 Vib (Bot) 0.649547D-69 -69.187390 -159.309852 Vib (Bot) 1 0.129812D+01 0.113314 0.260914 Vib (Bot) 2 0.472366D+00 -0.325722 -0.750002 Vib (Bot) 3 0.452653D+00 -0.344234 -0.792629 Vib (Bot) 4 0.390758D+00 -0.408092 -0.939667 Vib (Bot) 5 0.370423D+00 -0.431302 -0.993109 Vib (Bot) 6 0.369516D+00 -0.432367 -0.995562 Vib (Bot) 7 0.334036D+00 -0.476207 -1.096507 Vib (V=0) 0.463743D+01 0.666278 1.534161 Vib (V=0) 1 0.189108D+01 0.276710 0.637149 Vib (V=0) 2 0.118784D+01 0.074759 0.172140 Vib (V=0) 3 0.117446D+01 0.069838 0.160808 Vib (V=0) 4 0.113458D+01 0.054835 0.126263 Vib (V=0) 5 0.112226D+01 0.050095 0.115349 Vib (V=0) 6 0.112172D+01 0.049886 0.114868 Vib (V=0) 7 0.110132D+01 0.041912 0.096505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681331D+05 4.833358 11.129219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171524 -0.000082998 0.000046518 2 6 0.000001709 0.000111406 -0.000047960 3 6 0.000070878 -0.000147835 -0.000107677 4 6 0.000085369 -0.000006736 -0.000176465 5 6 -0.000020500 -0.000104842 0.000057465 6 6 0.000186015 0.000058100 -0.000022270 7 1 0.000021482 0.000037287 -0.000010073 8 1 -0.000003382 -0.000002886 0.000003421 9 1 -0.000002576 0.000004967 -0.000000407 10 1 -0.000145418 0.000018889 0.000059300 11 1 0.000014176 -0.000033860 0.000024613 12 1 -0.000141312 0.000058874 0.000039807 13 1 0.000005496 0.000026988 -0.000034564 14 1 -0.000118773 0.000073394 0.000074339 15 1 -0.000122879 0.000033409 0.000093832 16 1 -0.000001810 -0.000044158 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186015 RMS 0.000077899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152588 RMS 0.000041669 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. Eigenvalues --- -0.07801 0.00294 0.00918 0.01563 0.01653 Eigenvalues --- 0.01701 0.03077 0.03119 0.03763 0.03992 Eigenvalues --- 0.04921 0.04993 0.05483 0.05885 0.06441 Eigenvalues --- 0.06456 0.06617 0.06642 0.06913 0.07533 Eigenvalues --- 0.08519 0.08736 0.10151 0.13068 0.13198 Eigenvalues --- 0.14249 0.16301 0.22096 0.38553 0.38611 Eigenvalues --- 0.38963 0.39052 0.39237 0.39587 0.39760 Eigenvalues --- 0.39798 0.39867 0.40156 0.40246 0.48013 Eigenvalues --- 0.48499 0.577721000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.14998 0.00161 0.00365 -0.14998 0.00000 R6 R7 R8 R9 R10 1 0.55518 -0.00161 -0.00365 -0.14998 -0.00365 R11 R12 R13 R14 R15 1 -0.00161 0.14998 0.00000 0.00365 0.00161 R16 A1 A2 A3 A4 1 -0.55518 -0.04020 -0.04806 -0.01229 0.00000 A5 A6 A7 A8 A9 1 -0.01822 0.01822 -0.09565 0.04020 0.04806 A10 A11 A12 A13 A14 1 -0.00089 -0.10163 0.01229 -0.09565 -0.10163 A15 A16 A17 A18 A19 1 -0.00089 0.04806 0.04020 0.01229 0.00000 A20 A21 A22 A23 A24 1 0.01822 -0.01822 -0.04806 -0.04020 -0.01229 A25 A26 A27 A28 A29 1 0.09565 0.00089 0.10163 0.09565 0.10163 A30 D1 D2 D3 D4 1 0.00089 0.09747 0.09377 -0.11370 -0.11740 D5 D6 D7 D8 D9 1 0.04826 0.09747 -0.11370 0.04456 0.09377 D10 D11 D12 D13 D14 1 -0.11740 0.00000 0.00484 -0.00580 0.00580 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00484 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04826 -0.04456 0.11370 0.11740 -0.09747 D25 D26 D27 D28 D29 1 -0.09377 0.11370 -0.09747 0.11740 -0.09377 D30 D31 D32 D33 D34 1 0.04826 0.04456 0.00000 0.00484 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01064 0.00000 -0.00484 0.00000 D40 D41 D42 1 -0.01064 -0.04826 -0.04456 Angle between quadratic step and forces= 60.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031051 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00006 0.00000 -0.00001 -0.00001 2.61055 R2 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R3 2.03041 -0.00015 0.00000 -0.00037 -0.00037 2.03003 R4 2.61056 -0.00006 0.00000 -0.00001 -0.00001 2.61055 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04470 0.00004 0.00000 -0.00072 -0.00072 4.04398 R7 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R8 2.03041 -0.00015 0.00000 -0.00037 -0.00037 2.03003 R9 2.61056 -0.00006 0.00000 -0.00001 -0.00001 2.61055 R10 2.03041 -0.00015 0.00000 -0.00037 -0.00037 2.03003 R11 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R12 2.61056 -0.00006 0.00000 -0.00001 -0.00001 2.61055 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.03041 -0.00015 0.00000 -0.00037 -0.00037 2.03003 R15 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R16 4.04470 0.00004 0.00000 -0.00072 -0.00072 4.04398 A1 2.08842 -0.00003 0.00000 -0.00032 -0.00032 2.08810 A2 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A3 2.00200 -0.00001 0.00000 -0.00035 -0.00035 2.00165 A4 2.12411 -0.00007 0.00000 -0.00032 -0.00032 2.12379 A5 2.04982 0.00003 0.00000 0.00007 0.00007 2.04989 A6 2.04982 0.00003 0.00000 0.00007 0.00007 2.04989 A7 1.80403 0.00003 0.00000 0.00039 0.00039 1.80442 A8 2.08842 -0.00003 0.00000 -0.00032 -0.00032 2.08810 A9 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A10 1.76350 0.00002 0.00000 0.00056 0.00056 1.76406 A11 1.59498 -0.00001 0.00000 0.00015 0.00015 1.59512 A12 2.00200 -0.00001 0.00000 -0.00035 -0.00035 2.00165 A13 1.80403 0.00003 0.00000 0.00039 0.00039 1.80442 A14 1.59498 -0.00001 0.00000 0.00015 0.00015 1.59512 A15 1.76350 0.00002 0.00000 0.00056 0.00056 1.76406 A16 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A17 2.08842 -0.00003 0.00000 -0.00032 -0.00032 2.08810 A18 2.00200 -0.00001 0.00000 -0.00035 -0.00035 2.00165 A19 2.12411 -0.00007 0.00000 -0.00032 -0.00032 2.12379 A20 2.04982 0.00003 0.00000 0.00007 0.00007 2.04989 A21 2.04982 0.00003 0.00000 0.00007 0.00007 2.04989 A22 2.07428 0.00001 0.00000 0.00011 0.00011 2.07439 A23 2.08842 -0.00003 0.00000 -0.00032 -0.00032 2.08810 A24 2.00200 -0.00001 0.00000 -0.00035 -0.00035 2.00165 A25 1.80403 0.00003 0.00000 0.00039 0.00039 1.80442 A26 1.76350 0.00002 0.00000 0.00056 0.00056 1.76406 A27 1.59498 -0.00001 0.00000 0.00015 0.00015 1.59512 A28 1.80403 0.00003 0.00000 0.00039 0.00039 1.80442 A29 1.59498 -0.00001 0.00000 0.00015 0.00015 1.59512 A30 1.76350 0.00002 0.00000 0.00056 0.00056 1.76406 D1 3.07177 0.00002 0.00000 0.00017 0.00017 3.07194 D2 0.30311 0.00003 0.00000 0.00068 0.00068 0.30379 D3 -0.59991 -0.00004 0.00000 -0.00109 -0.00109 -0.60100 D4 2.91462 -0.00002 0.00000 -0.00058 -0.00058 2.91403 D5 -1.13079 0.00002 0.00000 0.00064 0.00064 -1.13015 D6 -3.07177 -0.00002 0.00000 -0.00017 -0.00017 -3.07194 D7 0.59991 0.00004 0.00000 0.00109 0.00109 0.60100 D8 1.63787 0.00000 0.00000 0.00014 0.00014 1.63801 D9 -0.30311 -0.00003 0.00000 -0.00068 -0.00068 -0.30379 D10 -2.91462 0.00002 0.00000 0.00058 0.00058 -2.91403 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09647 0.00002 0.00000 0.00022 0.00022 2.09669 D13 -2.17066 0.00001 0.00000 -0.00004 -0.00004 -2.17070 D14 2.17066 -0.00001 0.00000 0.00004 0.00004 2.17070 D15 -2.01606 0.00001 0.00000 0.00026 0.00026 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09647 -0.00002 0.00000 -0.00022 -0.00022 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01606 -0.00001 0.00000 -0.00026 -0.00026 2.01580 D20 1.13079 -0.00002 0.00000 -0.00064 -0.00064 1.13015 D21 -1.63787 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D22 -0.59991 -0.00004 0.00000 -0.00109 -0.00109 -0.60100 D23 2.91462 -0.00002 0.00000 -0.00058 -0.00058 2.91403 D24 3.07177 0.00002 0.00000 0.00017 0.00017 3.07194 D25 0.30311 0.00003 0.00000 0.00068 0.00068 0.30379 D26 0.59991 0.00004 0.00000 0.00109 0.00109 0.60100 D27 -3.07177 -0.00002 0.00000 -0.00017 -0.00017 -3.07194 D28 -2.91462 0.00002 0.00000 0.00058 0.00058 -2.91403 D29 -0.30311 -0.00003 0.00000 -0.00068 -0.00068 -0.30379 D30 1.13079 -0.00002 0.00000 -0.00064 -0.00064 1.13015 D31 -1.63787 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09647 -0.00002 0.00000 -0.00022 -0.00022 -2.09669 D34 2.17066 -0.00001 0.00000 0.00004 0.00004 2.17070 D35 -2.17066 0.00001 0.00000 -0.00004 -0.00004 -2.17070 D36 2.01606 -0.00001 0.00000 -0.00026 -0.00026 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09647 0.00002 0.00000 0.00022 0.00022 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01606 0.00001 0.00000 0.00026 0.00026 -2.01580 D41 -1.13079 0.00002 0.00000 0.00064 0.00064 -1.13015 D42 1.63787 0.00000 0.00000 0.00014 0.00014 1.63801 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.751554D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1404 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0744 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1404 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6574 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8473 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7023 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 117.4462 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3631 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6574 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8473 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0414 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3855 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7064 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3631 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3855 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0414 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8473 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6574 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7064 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7023 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4462 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4462 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8473 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6574 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7064 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3631 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0414 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3855 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3631 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3855 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0414 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9996 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.367 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3722 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9952 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7896 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9996 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.3722 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8429 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.367 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9952 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3696 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3696 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5117 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1187 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5117 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7896 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8429 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3722 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9952 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9996 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.367 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3722 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9996 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9952 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.367 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7896 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8429 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1187 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3696 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3696 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5117 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1187 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5117 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7896 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0629831726,-0.5173041786,0.1688040446|C,0.0838026754,0.3454385 415,1.2376948118|C,1.1810636347,0.2841155064,2.0747470389|C,0.98431705 54,-1.6316464386,3.0087158374|C,-0.1716419999,-2.1418788478,2.45030728 67|C,-0.2597297519,-2.4330661237,1.1027728432|H,-0.9590670111,-0.48358 29186,-0.4221364878|H,-0.8044261567,0.8197658357,1.618012069|H,-1.0924 021148,-1.9843153512,2.9850526577|H,0.6123956595,-2.7998933676,0.59358 81882|H,-1.19362587,-2.7675308137,0.6913296592|H,0.8139182349,-0.83762 65647,-0.3630525745|H,1.2310866723,0.9273224146,2.9332903697|H,2.13466 68212,0.0132046981,1.6604014469|H,1.9331442457,-1.9490621048,2.6170422 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 02:21:35 2010.