Entering Link 1 = C:\G03W\l1.exe PID= 4676. 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-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod3\transwork.chk --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95879 0.96912 2.33623 C -1.74059 0.48533 2.45537 C -0.82726 0.15749 1.29992 C -0.72348 -1.38312 1.4669 C -1.60179 -1.57508 2.67868 C -2.74327 -2.23027 2.68298 H -3.57406 1.17225 3.19197 H -1.34131 0.28127 3.43451 H -1.2472 -1.11579 3.58592 H -3.12927 -2.70189 1.79785 H -3.33841 -2.32593 3.57111 H -3.39114 1.18567 1.37651 H 0.14686 0.62827 1.38833 H -1.24478 0.44042 0.33955 H -1.08597 -1.91717 0.59507 H 0.30307 -1.69082 1.63968 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04115 -0.75574 0.20493 C -0.91946 -0.94771 1.41671 C -2.06094 -1.60289 1.42101 C -2.27645 1.59649 1.07426 C -1.05825 1.11271 1.1934 C -0.14493 0.78486 0.03795 H 0.98541 -1.06345 0.37771 H -0.56487 -0.48841 2.32395 H -0.65898 0.90864 2.17254 H -0.56245 1.06779 -0.92242 H 0.82919 1.25564 0.12636 H -0.40364 -1.2898 -0.6669 H -2.65608 -1.69856 2.30914 H -2.44694 -2.07452 0.53588 H -2.70881 1.81305 0.11454 H -2.89172 1.79963 1.93 Iteration 1 RMS(Cart)= 0.08478891 RMS(Int)= 0.21986756 Iteration 2 RMS(Cart)= 0.05232977 RMS(Int)= 0.15808425 Iteration 3 RMS(Cart)= 0.05585429 RMS(Int)= 0.10808365 Iteration 4 RMS(Cart)= 0.05793826 RMS(Int)= 0.06610072 Iteration 5 RMS(Cart)= 0.05008695 RMS(Int)= 0.03183399 Iteration 6 RMS(Cart)= 0.03651325 RMS(Int)= 0.01692915 Iteration 7 RMS(Cart)= 0.00063446 RMS(Int)= 0.01692524 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01692524 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01692524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4125 1.5089 1.3162 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3892 1.5531 3.2253 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4125 1.5089 1.3162 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4125 1.3162 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3892 3.2253 1.5531 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.4496 121.8669 112.7422 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.4319 121.8224 112.8492 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.5881 116.3104 107.7212 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7647 124.8062 124.8062 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.6138 119.6772 115.5083 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6138 115.5083 119.6772 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.1986 100.0 64.1384 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.4496 112.7422 121.8669 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.4319 112.8492 121.8224 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.7883 111.1914 98.0661 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 110.0888 112.3108 108.8313 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.5881 107.7212 116.3104 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.1986 100.0 64.1384 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.0888 112.3108 108.8313 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.7883 111.1914 98.0661 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.4319 112.8492 121.8224 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.4496 112.7422 121.8669 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.5881 107.7212 116.3104 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7647 124.8062 124.8062 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.6138 115.5083 119.6772 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6138 119.6772 115.5083 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.4319 121.8224 112.8492 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.4496 121.8669 112.7422 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.5881 116.3104 107.7212 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.1986 64.1384 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.7883 98.0661 111.1914 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.0888 108.8313 112.3108 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.1986 64.1384 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.0888 108.8313 112.3108 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.7883 98.0661 111.1914 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -153.3688 179.0909 -127.2046 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.6708 0.1824 53.8461 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.5273 -1.1177 -4.8758 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 177.5124 179.9739 176.1749 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.1814 -114.6366 -95.8521 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 153.3688 127.2046 -179.0909 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.5273 4.8758 1.1177 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.7789 64.3127 83.0563 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -27.6708 -53.8461 -0.1824 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.5124 -176.1749 -179.9739 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.5549 119.9048 116.9875 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.5425 -119.2999 -121.5923 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.5425 119.2999 121.5923 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.9026 -120.7953 -121.4202 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.5549 -119.9048 -116.9875 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 121.9026 120.7953 121.4202 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.1814 114.6366 95.8521 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.7789 -64.3127 -83.0563 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.5273 -4.8758 -1.1177 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 177.5124 176.1749 179.9739 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -153.3688 -127.2046 179.0909 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.6708 53.8461 0.1824 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.5273 1.1177 4.8758 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 153.3688 -179.0909 127.2046 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.5124 -179.9739 -176.1749 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -27.6708 -0.1824 -53.8461 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.1814 95.8521 114.6366 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.7789 -83.0563 -64.3127 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -118.5549 -116.9875 -119.9048 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.5425 121.5923 119.2999 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.5425 -121.5923 -119.2999 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.9026 121.4202 120.7953 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.5549 116.9875 119.9048 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -121.9026 -121.4202 -120.7953 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.1814 -95.8521 -114.6366 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.7789 83.0563 64.3127 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -3.064816 0.544179 2.369919 2 6 0 -1.655983 0.450005 2.408820 3 6 0 -0.808848 0.578652 1.285876 4 6 0 -0.649202 -1.791344 1.542740 5 6 0 -1.521961 -1.539605 2.624458 6 6 0 -2.905171 -1.825817 2.626783 7 1 0 -3.616198 0.860931 3.242182 8 1 0 -1.195202 0.249735 3.361369 9 1 0 -1.105528 -1.081500 3.505651 10 1 0 -3.345791 -2.321687 1.774889 11 1 0 -3.422171 -2.019466 3.554365 12 1 0 -3.554996 0.784046 1.438283 13 1 0 0.208540 0.919377 1.404311 14 1 0 -1.235926 0.819484 0.323919 15 1 0 -1.026720 -2.286249 0.660524 16 1 0 0.402566 -1.961020 1.716494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412513 0.000000 3 C 2.503144 1.412513 0.000000 4 C 3.460358 2.605254 2.389215 0.000000 5 C 2.605254 2.005744 2.605254 1.412513 0.000000 6 C 2.389215 2.605254 3.460358 2.503144 1.412513 7 H 1.079443 2.169284 3.433370 4.327323 3.244993 8 H 2.136617 1.076930 2.136617 2.787746 1.962536 9 H 2.787746 1.962536 2.787746 2.136617 1.076930 10 H 2.940441 3.307506 3.884222 2.758033 2.158652 11 H 2.846558 3.244993 4.327323 3.433370 2.169284 12 H 1.079702 2.158652 2.758033 3.884222 3.307506 13 H 3.433370 2.169284 1.079443 2.846558 3.244993 14 H 2.758033 2.158652 1.079702 2.940441 3.307506 15 H 3.884222 3.307506 2.940441 1.079702 2.158652 16 H 4.327323 3.244993 2.846558 1.079443 2.169284 6 7 8 9 10 6 C 0.000000 7 H 2.846558 0.000000 8 H 2.787746 2.499798 0.000000 9 H 2.136617 3.185265 1.342030 0.000000 10 H 1.079702 3.514986 3.708661 3.090692 0.000000 11 H 1.079443 2.903755 3.185265 2.499798 1.806573 12 H 2.940441 1.806573 3.090692 3.708661 3.130918 13 H 4.327323 4.243796 2.499798 3.185265 4.824427 14 H 3.884222 3.766122 3.090692 3.708661 4.052629 15 H 2.758033 4.824427 3.708661 3.090692 2.573160 16 H 3.433370 5.142139 3.185265 2.499798 3.766122 11 12 13 14 15 11 H 0.000000 12 H 3.514986 0.000000 13 H 5.142139 3.766122 0.000000 14 H 4.824427 2.573160 1.806573 0.000000 15 H 3.766122 4.052629 3.514986 3.130918 0.000000 16 H 4.243796 4.824427 2.903755 3.514986 1.806573 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 1.251572 -1.194607 -0.197792 2 6 0 0.000000 -1.002872 0.428305 3 6 0 -1.251572 -1.194607 -0.197792 4 6 0 -1.251572 1.194607 -0.197792 5 6 0 0.000000 1.002872 0.428305 6 6 0 1.251572 1.194607 -0.197792 7 1 0 2.121898 -1.451877 0.386625 8 1 0 0.000000 -0.671015 1.452829 9 1 0 0.000000 0.671015 1.452829 10 1 0 1.286580 1.565459 -1.211202 11 1 0 2.121898 1.451877 0.386625 12 1 0 1.286580 -1.565459 -1.211202 13 1 0 -2.121898 -1.451877 0.386625 14 1 0 -1.286580 -1.565459 -1.211202 15 1 0 -1.286580 1.565459 -1.211202 16 1 0 -2.121898 1.451877 0.386625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171847 3.9184989 2.3845899 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 228.5805984641 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) = -231.442979299 A.U. after 11 cycles Convg = 0.3764D-08 -V/T = 2.0015 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 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. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 104 with in-core refinement. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17338 -11.17233 -11.17149 -11.17107 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10977 -1.01756 -0.92858 -0.87976 Alpha occ. eigenvalues -- -0.81912 -0.71519 -0.66626 -0.61345 -0.60486 Alpha occ. eigenvalues -- -0.56936 -0.53888 -0.53812 -0.51159 -0.49309 Alpha occ. eigenvalues -- -0.45422 -0.27063 -0.24890 Alpha virt. eigenvalues -- 0.10731 0.11351 0.24325 0.29529 0.31165 Alpha virt. eigenvalues -- 0.31968 0.34947 0.35066 0.36366 0.36569 Alpha virt. eigenvalues -- 0.37151 0.39876 0.48484 0.50254 0.54408 Alpha virt. eigenvalues -- 0.57971 0.62468 0.82476 0.85914 0.95260 Alpha virt. eigenvalues -- 0.96751 0.98258 1.02405 1.02925 1.03732 Alpha virt. eigenvalues -- 1.04902 1.07004 1.10984 1.16316 1.23475 Alpha virt. eigenvalues -- 1.25118 1.25132 1.26116 1.31593 1.32220 Alpha virt. eigenvalues -- 1.36004 1.36207 1.36923 1.37627 1.38155 Alpha virt. eigenvalues -- 1.45311 1.45415 1.60294 1.62381 1.77647 Alpha virt. eigenvalues -- 1.78664 1.79189 2.06659 2.13639 2.38524 Alpha virt. eigenvalues -- 3.02282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268670 0.469832 -0.075119 -0.004837 -0.061406 0.032038 2 C 0.469832 5.846149 0.469832 -0.061406 -0.501570 -0.061406 3 C -0.075119 0.469832 5.268670 0.032038 -0.061406 -0.004837 4 C -0.004837 -0.061406 0.032038 5.268670 0.469832 -0.075119 5 C -0.061406 -0.501570 -0.061406 0.469832 5.846149 0.469832 6 C 0.032038 -0.061406 -0.004837 -0.075119 0.469832 5.268670 7 H 0.391524 -0.048746 0.002047 -0.000019 0.000563 -0.001850 8 H -0.044252 0.419868 -0.044252 0.001589 -0.038549 0.001589 9 H 0.001589 -0.038549 0.001589 -0.044252 0.419868 -0.044252 10 H -0.001028 0.001205 0.000146 0.000210 -0.052642 0.395345 11 H -0.001850 0.000563 -0.000019 0.002047 -0.048746 0.391524 12 H 0.395345 -0.052642 0.000210 0.000146 0.001205 -0.001028 13 H 0.002047 -0.048746 0.391524 -0.001850 0.000563 -0.000019 14 H 0.000210 -0.052642 0.395345 -0.001028 0.001205 0.000146 15 H 0.000146 0.001205 -0.001028 0.395345 -0.052642 0.000210 16 H -0.000019 0.000563 -0.001850 0.391524 -0.048746 0.002047 7 8 9 10 11 12 1 C 0.391524 -0.044252 0.001589 -0.001028 -0.001850 0.395345 2 C -0.048746 0.419868 -0.038549 0.001205 0.000563 -0.052642 3 C 0.002047 -0.044252 0.001589 0.000146 -0.000019 0.000210 4 C -0.000019 0.001589 -0.044252 0.000210 0.002047 0.000146 5 C 0.000563 -0.038549 0.419868 -0.052642 -0.048746 0.001205 6 C -0.001850 0.001589 -0.044252 0.395345 0.391524 -0.001028 7 H 0.468064 -0.001322 0.000112 0.000005 -0.000129 -0.025688 8 H -0.001322 0.481936 -0.020218 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020218 0.481936 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470239 -0.025688 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025688 0.468064 0.000005 12 H -0.025688 0.002058 -0.000068 -0.000146 0.000005 0.470239 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002047 0.000210 0.000146 -0.000019 2 C -0.048746 -0.052642 0.001205 0.000563 3 C 0.391524 0.395345 -0.001028 -0.001850 4 C -0.001850 -0.001028 0.395345 0.391524 5 C 0.000563 0.001205 -0.052642 -0.048746 6 C -0.000019 0.000146 0.000210 0.002047 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468064 -0.025688 0.000005 -0.000129 14 H -0.025688 0.470239 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470239 -0.025688 16 H -0.000129 0.000005 -0.025688 0.468064 Mulliken atomic charges: 1 1 C -0.372889 2 C -0.343510 3 C -0.372889 4 C -0.372889 5 C -0.343510 6 C -0.372889 7 H 0.215480 8 H 0.240729 9 H 0.240729 10 H 0.208800 11 H 0.215480 12 H 0.208800 13 H 0.215480 14 H 0.208800 15 H 0.208800 16 H 0.215480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051391 2 C -0.102782 3 C 0.051391 4 C 0.051391 5 C -0.102782 6 C 0.051391 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 0.089326 2 C -0.173555 3 C 0.089315 4 C 0.089325 5 C -0.173559 6 C 0.089324 7 H 0.011128 8 H 0.024119 9 H 0.024127 10 H -0.025735 11 H 0.011128 12 H -0.025736 13 H 0.011126 14 H -0.025729 15 H -0.025733 16 H 0.011128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074718 2 C -0.149436 3 C 0.074712 4 C 0.074720 5 C -0.149432 6 C 0.074718 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): = 592.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3218 Tot= 0.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8499 YY= -43.1659 ZZ= -36.6154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0271 YY= -4.2889 ZZ= 2.2617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1953 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9518 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6332 YYYY= -413.1921 ZZZZ= -91.1025 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5180 XXZZ= -71.5638 YYZZ= -74.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285805984641D+02 E-N=-9.951154488839D+02 KE= 2.310852577448D+02 Symmetry A1 KE= 7.417113266298D+01 Symmetry A2 KE= 3.956698786304D+01 Symmetry B1 KE= 4.085579803589D+01 Symmetry B2 KE= 7.649133918288D+01 Exact polarizability: 96.927 0.000 89.548 0.000 0.000 49.828 Approx polarizability: 105.818 0.000 68.689 0.000 0.000 48.340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043590490 0.010351118 -0.004895358 2 6 -0.023479377 0.157836495 -0.043842838 3 6 -0.031301365 0.009206686 0.031091840 4 6 -0.030248098 -0.006429464 0.032786515 5 6 -0.001716459 -0.165242166 -0.008826952 6 6 0.044643758 -0.005285031 -0.003200682 7 1 0.003667356 -0.015498497 0.002177911 8 1 -0.006903019 0.051677698 -0.012722255 9 1 0.000191981 -0.053650236 -0.001306611 10 1 0.003051093 0.007456668 -0.000853546 11 1 0.001548783 0.015952510 -0.001230809 12 1 0.004024593 -0.006995298 0.000712786 13 1 -0.000205471 -0.015557678 0.004038890 14 1 -0.001783360 -0.007084050 0.003503636 15 1 -0.002756860 0.007367916 0.001937304 16 1 -0.002324044 0.015893329 0.000630170 ------------------------------------------------------------------- Cartesian Forces: Max 0.165242166 RMS 0.038175298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092714026 RMS 0.031487864 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 -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.14451 -0.04531 -0.03390 -0.02145 0.01295 Eigenvalues --- 0.01368 0.01701 0.02438 0.02493 0.02619 Eigenvalues --- 0.02788 0.02820 0.03146 0.03209 0.03369 Eigenvalues --- 0.05664 0.05916 0.06099 0.06136 0.06143 Eigenvalues --- 0.07091 0.07431 0.07507 0.12896 0.13486 Eigenvalues --- 0.13708 0.13905 0.25865 0.35879 0.36382 Eigenvalues --- 0.37685 0.38063 0.38203 0.38247 0.38492 Eigenvalues --- 0.38753 0.38900 0.38903 0.38933 0.41070 Eigenvalues --- 0.45425 0.682941000.000001000.000001000.00000 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 0.06613 0.00416 0.00345 -0.06613 0.00000 R6 R7 R8 R9 R10 1 0.57355 -0.00416 -0.00345 -0.06613 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06613 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57355 -0.02828 -0.02762 -0.02609 0.00000 A5 A6 A7 A8 A9 1 -0.01313 0.01313 -0.11183 0.02828 0.02762 A10 A11 A12 A13 A14 1 -0.04190 -0.00832 0.02609 -0.11183 -0.00832 A15 A16 A17 A18 A19 1 -0.04190 0.02762 0.02828 0.02609 0.00000 A20 A21 A22 A23 A24 1 0.01313 -0.01313 -0.02762 -0.02828 -0.02609 A25 A26 A27 A28 A29 1 0.11183 0.04190 0.00832 0.11183 0.00832 A30 D1 D2 D3 D4 1 0.04190 0.16964 0.16952 -0.01324 -0.01337 D5 D6 D7 D8 D9 1 0.05647 0.16964 -0.01324 0.05634 0.16952 D10 D11 D12 D13 D14 1 -0.01337 0.00000 -0.00915 -0.00703 0.00703 D15 D16 D17 D18 D19 1 -0.00212 0.00000 0.00915 0.00000 0.00212 D20 D21 D22 D23 D24 1 -0.05647 -0.05634 0.01324 0.01337 -0.16964 D25 D26 D27 D28 D29 1 -0.16952 0.01324 -0.16964 0.01337 -0.16952 D30 D31 D32 D33 D34 1 0.05647 0.05634 0.00000 -0.00915 -0.00703 D35 D36 D37 D38 D39 1 0.00703 -0.00212 0.00000 0.00915 0.00000 D40 D41 D42 1 0.00212 -0.05647 -0.05634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06613 0.06613 0.00000 -0.14451 2 R2 0.00416 0.00416 0.00000 -0.04531 3 R3 0.00345 0.00345 -0.01704 -0.03390 4 R4 -0.06613 -0.06613 0.00000 -0.02145 5 R5 0.00000 0.00000 0.00000 0.01295 6 R6 0.57355 0.57355 0.00000 0.01368 7 R7 -0.00416 -0.00416 0.00000 0.01701 8 R8 -0.00345 -0.00345 -0.00717 0.02438 9 R9 -0.06613 -0.06613 0.00000 0.02493 10 R10 -0.00345 -0.00345 0.00000 0.02619 11 R11 -0.00416 -0.00416 0.00000 0.02788 12 R12 0.06613 0.06613 0.00000 0.02820 13 R13 0.00000 0.00000 0.01556 0.03146 14 R14 0.00345 0.00345 0.00000 0.03209 15 R15 0.00416 0.00416 0.00000 0.03369 16 R16 -0.57355 -0.57355 0.00000 0.05664 17 A1 -0.02828 -0.02828 0.00000 0.05916 18 A2 -0.02762 -0.02762 0.00663 0.06099 19 A3 -0.02609 -0.02609 0.00115 0.06136 20 A4 0.00000 0.00000 0.00000 0.06143 21 A5 -0.01313 -0.01313 0.00000 0.07091 22 A6 0.01313 0.01313 0.00000 0.07431 23 A7 -0.11183 -0.11183 0.00463 0.07507 24 A8 0.02828 0.02828 0.00000 0.12896 25 A9 0.02762 0.02762 0.00000 0.13486 26 A10 -0.04190 -0.04190 0.00000 0.13708 27 A11 -0.00832 -0.00832 -0.01657 0.13905 28 A12 0.02609 0.02609 0.00000 0.25865 29 A13 -0.11183 -0.11183 0.00000 0.35879 30 A14 -0.00832 -0.00832 0.02461 0.36382 31 A15 -0.04190 -0.04190 0.00000 0.37685 32 A16 0.02762 0.02762 0.00000 0.38063 33 A17 0.02828 0.02828 0.00000 0.38203 34 A18 0.02609 0.02609 0.00000 0.38247 35 A19 0.00000 0.00000 -0.00149 0.38492 36 A20 0.01313 0.01313 0.00000 0.38753 37 A21 -0.01313 -0.01313 -0.00162 0.38900 38 A22 -0.02762 -0.02762 0.00000 0.38903 39 A23 -0.02828 -0.02828 0.00000 0.38933 40 A24 -0.02609 -0.02609 0.00000 0.41070 41 A25 0.11183 0.11183 -0.02190 0.45425 42 A26 0.04190 0.04190 0.14070 0.68294 43 A27 0.00832 0.00832 0.000001000.00000 44 A28 0.11183 0.11183 0.000001000.00000 45 A29 0.00832 0.00832 0.000001000.00000 46 A30 0.04190 0.04190 0.000001000.00000 47 D1 0.16964 0.16964 0.000001000.00000 48 D2 0.16952 0.16952 0.000001000.00000 49 D3 -0.01324 -0.01324 0.000001000.00000 50 D4 -0.01337 -0.01337 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16964 0.16964 0.000001000.00000 53 D7 -0.01324 -0.01324 0.000001000.00000 54 D8 0.05634 0.05634 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.01337 -0.01337 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00915 -0.00915 0.000001000.00000 59 D13 -0.00703 -0.00703 0.000001000.00000 60 D14 0.00703 0.00703 0.000001000.00000 61 D15 -0.00212 -0.00212 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00915 0.00915 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00212 0.00212 0.000001000.00000 66 D20 -0.05647 -0.05647 0.000001000.00000 67 D21 -0.05634 -0.05634 0.000001000.00000 68 D22 0.01324 0.01324 0.000001000.00000 69 D23 0.01337 0.01337 0.000001000.00000 70 D24 -0.16964 -0.16964 0.000001000.00000 71 D25 -0.16952 -0.16952 0.000001000.00000 72 D26 0.01324 0.01324 0.000001000.00000 73 D27 -0.16964 -0.16964 0.000001000.00000 74 D28 0.01337 0.01337 0.000001000.00000 75 D29 -0.16952 -0.16952 0.000001000.00000 76 D30 0.05647 0.05647 0.000001000.00000 77 D31 0.05634 0.05634 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00915 -0.00915 0.000001000.00000 80 D34 -0.00703 -0.00703 0.000001000.00000 81 D35 0.00703 0.00703 0.000001000.00000 82 D36 -0.00212 -0.00212 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00915 0.00915 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00212 0.00212 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05634 -0.05634 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.14876335D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04855912 RMS(Int)= 0.00253380 Iteration 2 RMS(Cart)= 0.00260228 RMS(Int)= 0.00086709 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00086706 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.06449 0.00000 -0.00478 -0.00478 2.66448 R2 2.03985 -0.00466 0.00000 -0.00132 -0.00132 2.03853 R3 2.04034 -0.00400 0.00000 -0.00196 -0.00196 2.03838 R4 2.66926 -0.06449 0.00000 -0.00478 -0.00478 2.66448 R5 2.03510 -0.02382 0.00000 0.00087 0.00087 2.03597 R6 4.51496 0.09271 0.00000 -0.05283 -0.05283 4.46213 R7 2.03985 -0.00466 0.00000 -0.00132 -0.00132 2.03853 R8 2.04034 -0.00400 0.00000 -0.00196 -0.00196 2.03838 R9 2.66926 -0.06449 0.00000 -0.00478 -0.00478 2.66448 R10 2.04034 -0.00400 0.00000 -0.00196 -0.00196 2.03838 R11 2.03985 -0.00466 0.00000 -0.00132 -0.00132 2.03853 R12 2.66926 -0.06449 0.00000 -0.00478 -0.00478 2.66448 R13 2.03510 -0.02382 0.00000 0.00087 0.00087 2.03597 R14 2.04034 -0.00400 0.00000 -0.00196 -0.00196 2.03838 R15 2.03985 -0.00466 0.00000 -0.00132 -0.00132 2.03853 R16 4.51496 0.09271 0.00000 -0.05283 -0.05283 4.46213 A1 2.10224 -0.00503 0.00000 0.00612 0.00559 2.10783 A2 2.08448 -0.00777 0.00000 -0.00973 -0.00995 2.07453 A3 1.98249 0.01069 0.00000 0.00544 0.00570 1.98818 A4 2.17755 0.04535 0.00000 -0.06275 -0.06442 2.11313 A5 2.05275 -0.02287 0.00000 0.03074 0.03006 2.08281 A6 2.05275 -0.02287 0.00000 0.03074 0.03006 2.08281 A7 1.43464 0.03920 0.00000 0.03074 0.03357 1.46821 A8 2.10224 -0.00503 0.00000 0.00612 0.00559 2.10783 A9 2.08448 -0.00777 0.00000 -0.00973 -0.00995 2.07453 A10 1.81145 0.01081 0.00000 0.00062 -0.00102 1.81042 A11 1.92141 -0.04773 0.00000 -0.03486 -0.03537 1.88605 A12 1.98249 0.01069 0.00000 0.00544 0.00570 1.98818 A13 1.43464 0.03920 0.00000 0.03074 0.03357 1.46821 A14 1.92141 -0.04773 0.00000 -0.03486 -0.03537 1.88605 A15 1.81145 0.01081 0.00000 0.00062 -0.00102 1.81042 A16 2.08448 -0.00777 0.00000 -0.00973 -0.00995 2.07453 A17 2.10224 -0.00503 0.00000 0.00612 0.00559 2.10783 A18 1.98249 0.01069 0.00000 0.00544 0.00570 1.98818 A19 2.17755 0.04535 0.00000 -0.06275 -0.06442 2.11313 A20 2.05275 -0.02287 0.00000 0.03074 0.03006 2.08281 A21 2.05275 -0.02287 0.00000 0.03074 0.03006 2.08281 A22 2.08448 -0.00777 0.00000 -0.00973 -0.00995 2.07453 A23 2.10224 -0.00503 0.00000 0.00612 0.00559 2.10783 A24 1.98249 0.01069 0.00000 0.00544 0.00570 1.98818 A25 1.43464 0.03920 0.00000 0.03074 0.03357 1.46821 A26 1.81145 0.01081 0.00000 0.00062 -0.00102 1.81042 A27 1.92141 -0.04773 0.00000 -0.03486 -0.03537 1.88605 A28 1.43464 0.03920 0.00000 0.03074 0.03357 1.46821 A29 1.92141 -0.04773 0.00000 -0.03486 -0.03537 1.88605 A30 1.81145 0.01081 0.00000 0.00062 -0.00102 1.81042 D1 -2.67679 -0.02905 0.00000 -0.06457 -0.06343 -2.74022 D2 0.48295 -0.00235 0.00000 0.01989 0.02025 0.50319 D3 -0.06156 -0.03045 0.00000 -0.05912 -0.05899 -0.12055 D4 3.09818 -0.00375 0.00000 0.02534 0.02469 3.12286 D5 -1.83576 0.06412 0.00000 0.08275 0.08171 -1.75406 D6 2.67679 0.02905 0.00000 0.06457 0.06343 2.74022 D7 0.06156 0.03045 0.00000 0.05912 0.05899 0.12055 D8 1.28769 0.03743 0.00000 -0.00171 -0.00197 1.28572 D9 -0.48295 0.00235 0.00000 -0.01989 -0.02025 -0.50319 D10 -3.09818 0.00375 0.00000 -0.02534 -0.02469 -3.12286 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06917 0.00306 0.00000 -0.00136 -0.00133 2.06784 D13 -2.08641 -0.00263 0.00000 -0.01258 -0.01292 -2.09933 D14 2.08641 0.00263 0.00000 0.01258 0.01292 2.09933 D15 -2.12760 0.00570 0.00000 0.01122 0.01158 -2.11602 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06917 -0.00306 0.00000 0.00136 0.00133 -2.06784 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12760 -0.00570 0.00000 -0.01122 -0.01158 2.11602 D20 1.83576 -0.06412 0.00000 -0.08275 -0.08171 1.75406 D21 -1.28769 -0.03743 0.00000 0.00171 0.00197 -1.28572 D22 -0.06156 -0.03045 0.00000 -0.05912 -0.05899 -0.12055 D23 3.09818 -0.00375 0.00000 0.02534 0.02469 3.12286 D24 -2.67679 -0.02905 0.00000 -0.06457 -0.06343 -2.74022 D25 0.48295 -0.00235 0.00000 0.01989 0.02025 0.50319 D26 0.06156 0.03045 0.00000 0.05912 0.05899 0.12055 D27 2.67679 0.02905 0.00000 0.06457 0.06343 2.74022 D28 -3.09818 0.00375 0.00000 -0.02534 -0.02469 -3.12286 D29 -0.48295 0.00235 0.00000 -0.01989 -0.02025 -0.50319 D30 1.83576 -0.06412 0.00000 -0.08275 -0.08171 1.75406 D31 -1.28769 -0.03743 0.00000 0.00171 0.00197 -1.28572 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06917 -0.00306 0.00000 0.00136 0.00133 -2.06784 D34 2.08641 0.00263 0.00000 0.01258 0.01292 2.09933 D35 -2.08641 -0.00263 0.00000 -0.01258 -0.01292 -2.09933 D36 2.12760 -0.00570 0.00000 -0.01122 -0.01158 2.11602 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06917 0.00306 0.00000 -0.00136 -0.00133 2.06784 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12760 0.00570 0.00000 0.01122 0.01158 -2.11602 D41 -1.83576 0.06412 0.00000 0.08275 0.08171 -1.75406 D42 1.28769 0.03743 0.00000 -0.00171 -0.00197 1.28572 Item Value Threshold Converged? Maximum Force 0.092714 0.000450 NO RMS Force 0.031488 0.000300 NO Maximum Displacement 0.129017 0.001800 NO RMS Displacement 0.049716 0.001200 NO Predicted change in Energy=-3.038789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041756 0.530805 2.362204 2 6 0 -1.635303 0.489833 2.453122 3 6 0 -0.828939 0.564619 1.298897 4 6 0 -0.671162 -1.777646 1.552756 5 6 0 -1.496823 -1.565966 2.675934 6 6 0 -2.883978 -1.811461 2.616063 7 1 0 -3.640468 0.839887 3.204642 8 1 0 -1.173288 0.305148 3.408736 9 1 0 -1.077145 -1.122129 3.563427 10 1 0 -3.293482 -2.272142 1.730853 11 1 0 -3.448475 -2.010321 3.513553 12 1 0 -3.495954 0.733631 1.405081 13 1 0 0.194915 0.898496 1.361655 14 1 0 -1.297466 0.767226 0.348659 15 1 0 -1.094994 -2.238547 0.674431 16 1 0 0.386909 -1.951712 1.670566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409983 0.000000 3 C 2.455265 1.409983 0.000000 4 C 3.406445 2.623298 2.361259 0.000000 5 C 2.623298 2.072470 2.623298 1.409983 0.000000 6 C 2.361259 2.623298 3.406445 2.455265 1.409983 7 H 1.078745 2.169794 3.407688 4.289172 3.265407 8 H 2.153445 1.077388 2.153445 2.834577 2.035372 9 H 2.834577 2.035372 2.834577 2.153445 1.077388 10 H 2.884178 3.301475 3.782561 2.674473 2.149383 11 H 2.819282 3.265407 4.289172 3.407688 2.169794 12 H 1.078665 2.149383 2.674473 3.782561 3.301475 13 H 3.407688 2.169794 1.078745 2.819282 3.265407 14 H 2.674473 2.149383 1.078665 2.884178 3.301475 15 H 3.782561 3.301475 2.884178 1.078665 2.149383 16 H 4.289172 3.265407 2.819282 1.078745 2.169794 6 7 8 9 10 6 C 0.000000 7 H 2.819282 0.000000 8 H 2.834577 2.532702 0.000000 9 H 2.153445 3.247901 1.438851 0.000000 10 H 1.078665 3.460807 3.735363 3.097258 0.000000 11 H 1.078745 2.873322 3.247901 2.532702 1.808479 12 H 2.884178 1.808479 3.097258 3.735363 3.030148 13 H 4.289172 4.255609 2.532702 3.247901 4.728443 14 H 3.782561 3.694805 3.097258 3.735363 3.890026 15 H 2.674473 4.728443 3.735363 3.097258 2.439366 16 H 3.407688 5.134801 3.247901 2.532702 3.694805 11 12 13 14 15 11 H 0.000000 12 H 3.460807 0.000000 13 H 5.134801 3.694805 0.000000 14 H 4.728443 2.439366 1.808479 0.000000 15 H 3.694805 3.890026 3.460807 3.030148 0.000000 16 H 4.255609 4.728443 2.873322 3.460807 1.808479 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 -1.227632 1.180630 -0.208698 2 6 0 0.000000 1.036235 0.469625 3 6 0 1.227632 1.180630 -0.208698 4 6 0 1.227632 -1.180630 -0.208698 5 6 0 0.000000 -1.036235 0.469625 6 6 0 -1.227632 -1.180630 -0.208698 7 1 0 -2.127804 1.436661 0.327799 8 1 0 0.000000 0.719426 1.499381 9 1 0 0.000000 -0.719426 1.499381 10 1 0 -1.219683 -1.515074 -1.234175 11 1 0 -2.127804 -1.436661 0.327799 12 1 0 -1.219683 1.515074 -1.234175 13 1 0 2.127804 1.436661 0.327799 14 1 0 1.219683 1.515074 -1.234175 15 1 0 1.219683 -1.515074 -1.234175 16 1 0 2.127804 -1.436661 0.327799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3918118 3.8941529 2.4310664 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 229.0491429303 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) = -231.472895387 A.U. after 12 cycles Convg = 0.3131D-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 0.039555218 0.008595322 0.004455523 2 6 -0.027493570 0.132087635 -0.053015495 3 6 -0.021438230 0.007663273 0.033764227 4 6 -0.020716032 -0.003058026 0.034926222 5 6 -0.008976376 -0.142807042 -0.023221883 6 6 0.040277416 -0.002125977 0.005617518 7 1 0.003075868 -0.014222838 0.002282572 8 1 -0.006273002 0.040910899 -0.011753541 9 1 -0.000624829 -0.042938340 -0.002665800 10 1 0.002539391 0.006350590 -0.000149375 11 1 0.001130179 0.014661645 -0.000847984 12 1 0.003360717 -0.005842306 0.001172114 13 1 0.000213955 -0.014266571 0.003657784 14 1 -0.001038821 -0.005909536 0.003286190 15 1 -0.001860148 0.006283360 0.001964701 16 1 -0.001731734 0.014617912 0.000527228 ------------------------------------------------------------------- Cartesian Forces: Max 0.142807042 RMS 0.033359841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075112139 RMS 0.027103121 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 --- -0.14446 -0.04519 -0.02413 -0.02139 0.01295 Eigenvalues --- 0.01369 0.01701 0.02432 0.02492 0.02618 Eigenvalues --- 0.02787 0.02819 0.03133 0.03208 0.03366 Eigenvalues --- 0.05662 0.05915 0.06114 0.06135 0.06143 Eigenvalues --- 0.07087 0.07430 0.07539 0.12835 0.13453 Eigenvalues --- 0.13696 0.14665 0.25854 0.35879 0.36376 Eigenvalues --- 0.37678 0.38063 0.38203 0.38247 0.38495 Eigenvalues --- 0.38753 0.38901 0.38902 0.38933 0.41067 Eigenvalues --- 0.45544 0.685001000.000001000.000001000.00000 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 0.06586 0.00416 0.00345 -0.06586 0.00000 R6 R7 R8 R9 R10 1 0.57139 -0.00416 -0.00345 -0.06586 -0.00345 R11 R12 R13 R14 R15 1 -0.00416 0.06586 0.00000 0.00345 0.00416 R16 A1 A2 A3 A4 1 -0.57139 -0.02998 -0.02614 -0.02545 0.00000 A5 A6 A7 A8 A9 1 -0.01329 0.01329 -0.11033 0.02998 0.02614 A10 A11 A12 A13 A14 1 -0.03941 -0.01236 0.02545 -0.11033 -0.01236 A15 A16 A17 A18 A19 1 -0.03941 0.02614 0.02998 0.02545 0.00000 A20 A21 A22 A23 A24 1 0.01329 -0.01329 -0.02614 -0.02998 -0.02545 A25 A26 A27 A28 A29 1 0.11033 0.03941 0.01236 0.11033 0.01236 A30 D1 D2 D3 D4 1 0.03941 0.17114 0.17037 -0.01132 -0.01208 D5 D6 D7 D8 D9 1 0.06129 0.17114 -0.01132 0.06052 0.17037 D10 D11 D12 D13 D14 1 -0.01208 0.00000 -0.00797 -0.00536 0.00536 D15 D16 D17 D18 D19 1 -0.00261 0.00000 0.00797 0.00000 0.00261 D20 D21 D22 D23 D24 1 -0.06129 -0.06052 0.01132 0.01208 -0.17114 D25 D26 D27 D28 D29 1 -0.17037 0.01132 -0.17114 0.01208 -0.17037 D30 D31 D32 D33 D34 1 0.06129 0.06052 0.00000 -0.00797 -0.00536 D35 D36 D37 D38 D39 1 0.00536 -0.00261 0.00000 0.00797 0.00000 D40 D41 D42 1 0.00261 -0.06129 -0.06052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06586 0.06586 0.00000 -0.14446 2 R2 0.00416 0.00416 0.00000 -0.04519 3 R3 0.00345 0.00345 -0.01736 -0.02413 4 R4 -0.06586 -0.06586 0.00000 -0.02139 5 R5 0.00000 0.00000 0.00000 0.01295 6 R6 0.57139 0.57139 0.00000 0.01369 7 R7 -0.00416 -0.00416 0.00000 0.01701 8 R8 -0.00345 -0.00345 -0.00680 0.02432 9 R9 -0.06586 -0.06586 0.00000 0.02492 10 R10 -0.00345 -0.00345 0.00000 0.02618 11 R11 -0.00416 -0.00416 0.00000 0.02787 12 R12 0.06586 0.06586 0.00000 0.02819 13 R13 0.00000 0.00000 -0.01416 0.03133 14 R14 0.00345 0.00345 0.00000 0.03208 15 R15 0.00416 0.00416 0.00000 0.03366 16 R16 -0.57139 -0.57139 0.00000 0.05662 17 A1 -0.02998 -0.02998 0.00000 0.05915 18 A2 -0.02614 -0.02614 0.00583 0.06114 19 A3 -0.02545 -0.02545 0.00074 0.06135 20 A4 0.00000 0.00000 0.00000 0.06143 21 A5 -0.01329 -0.01329 0.00000 0.07087 22 A6 0.01329 0.01329 0.00000 0.07430 23 A7 -0.11033 -0.11033 0.00395 0.07539 24 A8 0.02998 0.02998 0.00000 0.12835 25 A9 0.02614 0.02614 0.00000 0.13453 26 A10 -0.03941 -0.03941 0.00000 0.13696 27 A11 -0.01236 -0.01236 -0.01325 0.14665 28 A12 0.02545 0.02545 0.00000 0.25854 29 A13 -0.11033 -0.11033 0.00000 0.35879 30 A14 -0.01236 -0.01236 0.02142 0.36376 31 A15 -0.03941 -0.03941 0.00000 0.37678 32 A16 0.02614 0.02614 0.00000 0.38063 33 A17 0.02998 0.02998 0.00000 0.38203 34 A18 0.02545 0.02545 0.00000 0.38247 35 A19 0.00000 0.00000 -0.00153 0.38495 36 A20 0.01329 0.01329 0.00000 0.38753 37 A21 -0.01329 -0.01329 -0.00152 0.38901 38 A22 -0.02614 -0.02614 0.00000 0.38902 39 A23 -0.02998 -0.02998 0.00000 0.38933 40 A24 -0.02545 -0.02545 0.00000 0.41067 41 A25 0.11033 0.11033 -0.01757 0.45544 42 A26 0.03941 0.03941 0.12089 0.68500 43 A27 0.01236 0.01236 0.000001000.00000 44 A28 0.11033 0.11033 0.000001000.00000 45 A29 0.01236 0.01236 0.000001000.00000 46 A30 0.03941 0.03941 0.000001000.00000 47 D1 0.17114 0.17114 0.000001000.00000 48 D2 0.17037 0.17037 0.000001000.00000 49 D3 -0.01132 -0.01132 0.000001000.00000 50 D4 -0.01208 -0.01208 0.000001000.00000 51 D5 0.06129 0.06129 0.000001000.00000 52 D6 0.17114 0.17114 0.000001000.00000 53 D7 -0.01132 -0.01132 0.000001000.00000 54 D8 0.06052 0.06052 0.000001000.00000 55 D9 0.17037 0.17037 0.000001000.00000 56 D10 -0.01208 -0.01208 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00797 -0.00797 0.000001000.00000 59 D13 -0.00536 -0.00536 0.000001000.00000 60 D14 0.00536 0.00536 0.000001000.00000 61 D15 -0.00261 -0.00261 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00797 0.00797 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00261 0.00261 0.000001000.00000 66 D20 -0.06129 -0.06129 0.000001000.00000 67 D21 -0.06052 -0.06052 0.000001000.00000 68 D22 0.01132 0.01132 0.000001000.00000 69 D23 0.01208 0.01208 0.000001000.00000 70 D24 -0.17114 -0.17114 0.000001000.00000 71 D25 -0.17037 -0.17037 0.000001000.00000 72 D26 0.01132 0.01132 0.000001000.00000 73 D27 -0.17114 -0.17114 0.000001000.00000 74 D28 0.01208 0.01208 0.000001000.00000 75 D29 -0.17037 -0.17037 0.000001000.00000 76 D30 0.06129 0.06129 0.000001000.00000 77 D31 0.06052 0.06052 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00797 -0.00797 0.000001000.00000 80 D34 -0.00536 -0.00536 0.000001000.00000 81 D35 0.00536 0.00536 0.000001000.00000 82 D36 -0.00261 -0.00261 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00797 0.00797 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00261 0.00261 0.000001000.00000 87 D41 -0.06129 -0.06129 0.000001000.00000 88 D42 -0.06052 -0.06052 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.51926634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04711727 RMS(Int)= 0.00224548 Iteration 2 RMS(Cart)= 0.00236151 RMS(Int)= 0.00079098 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00079096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.05441 0.00000 -0.00360 -0.00349 2.66100 R2 2.03853 -0.00400 0.00000 -0.00137 -0.00137 2.03717 R3 2.03838 -0.00355 0.00000 -0.00207 0.00104 2.03942 R4 2.66448 -0.05441 0.00000 -0.00360 -0.00349 2.66100 R5 2.03597 -0.02013 0.00000 0.00133 0.00133 2.03730 R6 4.46213 0.07511 0.00000 -0.06529 -0.06629 4.39584 R7 2.03853 -0.00400 0.00000 -0.00137 -0.00137 2.03717 R8 2.03838 -0.00355 0.00000 -0.00207 0.00104 2.03942 R9 2.66448 -0.05441 0.00000 -0.00440 -0.00349 2.66100 R10 2.03838 -0.00355 0.00000 -0.00192 0.00104 2.03942 R11 2.03853 -0.00400 0.00000 -0.00142 -0.00137 2.03717 R12 2.66448 -0.05441 0.00000 -0.00440 -0.00349 2.66100 R13 2.03597 -0.02013 0.00000 0.00064 0.00133 2.03730 R14 2.03838 -0.00355 0.00000 -0.00192 0.00104 2.03942 R15 2.03853 -0.00400 0.00000 -0.00142 -0.00137 2.03717 R16 4.46213 0.07511 0.00000 -0.06529 -0.06629 4.39584 A1 2.10783 -0.00460 0.00000 0.00468 0.00425 2.11208 A2 2.07453 -0.00643 0.00000 -0.00890 -0.00756 2.06697 A3 1.98818 0.00920 0.00000 0.00595 0.00360 1.99178 A4 2.11313 0.03728 0.00000 -0.05680 -0.05830 2.05483 A5 2.08281 -0.01972 0.00000 0.02458 0.02364 2.10645 A6 2.08281 -0.01972 0.00000 0.02458 0.02364 2.10645 A7 1.46821 0.03582 0.00000 0.03885 0.04091 1.50911 A8 2.10783 -0.00460 0.00000 0.00468 0.00425 2.11208 A9 2.07453 -0.00643 0.00000 -0.00890 -0.00756 2.06697 A10 1.81042 0.00802 0.00000 -0.00556 -0.00722 1.80320 A11 1.88605 -0.04204 0.00000 -0.03711 -0.03453 1.85152 A12 1.98818 0.00920 0.00000 0.00595 0.00360 1.99178 A13 1.46821 0.03582 0.00000 0.03571 0.04091 1.50911 A14 1.88605 -0.04204 0.00000 -0.03360 -0.03453 1.85152 A15 1.81042 0.00802 0.00000 -0.00614 -0.00722 1.80320 A16 2.07453 -0.00643 0.00000 -0.00969 -0.00756 2.06697 A17 2.10783 -0.00460 0.00000 0.00597 0.00425 2.11208 A18 1.98818 0.00920 0.00000 0.00562 0.00360 1.99178 A19 2.11313 0.03728 0.00000 -0.05340 -0.05830 2.05483 A20 2.08281 -0.01972 0.00000 0.02303 0.02364 2.10645 A21 2.08281 -0.01972 0.00000 0.02303 0.02364 2.10645 A22 2.07453 -0.00643 0.00000 -0.00969 -0.00756 2.06697 A23 2.10783 -0.00460 0.00000 0.00597 0.00425 2.11208 A24 1.98818 0.00920 0.00000 0.00562 0.00360 1.99178 A25 1.46821 0.03582 0.00000 0.03885 0.04091 1.50911 A26 1.81042 0.00802 0.00000 -0.00556 -0.00722 1.80320 A27 1.88605 -0.04204 0.00000 -0.03711 -0.03453 1.85152 A28 1.46821 0.03582 0.00000 0.03571 0.04091 1.50911 A29 1.88605 -0.04204 0.00000 -0.03360 -0.03453 1.85152 A30 1.81042 0.00802 0.00000 -0.00614 -0.00722 1.80320 D1 -2.74022 -0.02686 0.00000 -0.06581 -0.06469 -2.80491 D2 0.50319 -0.00105 0.00000 0.01996 0.02026 0.52345 D3 -0.12055 -0.02813 0.00000 -0.06044 -0.06311 -0.18366 D4 3.12286 -0.00232 0.00000 0.02533 0.02184 -3.13849 D5 -1.75406 0.05709 0.00000 0.08226 0.08083 -1.67322 D6 2.74022 0.02686 0.00000 0.06581 0.06469 2.80491 D7 0.12055 0.02813 0.00000 0.06044 0.06311 0.18366 D8 1.28572 0.03128 0.00000 -0.00350 -0.00412 1.28160 D9 -0.50319 0.00105 0.00000 -0.01996 -0.02026 -0.52345 D10 -3.12286 0.00232 0.00000 -0.02533 -0.02184 3.13849 D11 0.00000 0.00000 0.00000 0.00218 0.00000 0.00000 D12 2.06784 0.00200 0.00000 0.00121 0.00201 2.06985 D13 -2.09933 -0.00343 0.00000 -0.01178 -0.01348 -2.11281 D14 2.09933 0.00343 0.00000 0.01552 0.01348 2.11281 D15 -2.11602 0.00543 0.00000 0.01456 0.01549 -2.10053 D16 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 D17 -2.06784 -0.00200 0.00000 0.00152 -0.00201 -2.06985 D18 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D19 2.11602 -0.00543 0.00000 -0.01243 -0.01549 2.10053 D20 1.75406 -0.05709 0.00000 -0.07723 -0.08083 1.67322 D21 -1.28572 -0.03128 0.00000 0.00522 0.00412 -1.28160 D22 -0.12055 -0.02813 0.00000 -0.05765 -0.06311 -0.18366 D23 3.12286 -0.00232 0.00000 0.02481 0.02184 -3.13849 D24 -2.74022 -0.02686 0.00000 -0.06326 -0.06469 -2.80491 D25 0.50319 -0.00105 0.00000 0.01919 0.02026 0.52345 D26 0.12055 0.02813 0.00000 0.05765 0.06311 0.18366 D27 2.74022 0.02686 0.00000 0.06326 0.06469 2.80491 D28 -3.12286 0.00232 0.00000 -0.02481 -0.02184 3.13849 D29 -0.50319 0.00105 0.00000 -0.01919 -0.02026 -0.52345 D30 1.75406 -0.05709 0.00000 -0.08226 -0.08083 1.67322 D31 -1.28572 -0.03128 0.00000 0.00350 0.00412 -1.28160 D32 0.00000 0.00000 0.00000 -0.00218 0.00000 0.00000 D33 -2.06784 -0.00200 0.00000 -0.00121 -0.00201 -2.06985 D34 2.09933 0.00343 0.00000 0.01178 0.01348 2.11281 D35 -2.09933 -0.00343 0.00000 -0.01552 -0.01348 -2.11281 D36 2.11602 -0.00543 0.00000 -0.01456 -0.01549 2.10053 D37 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D38 2.06784 0.00200 0.00000 -0.00152 0.00201 2.06985 D39 0.00000 0.00000 0.00000 -0.00056 0.00000 0.00000 D40 -2.11602 0.00543 0.00000 0.01243 0.01549 -2.10053 D41 -1.75406 0.05709 0.00000 0.07723 0.08083 -1.67322 D42 1.28572 0.03128 0.00000 -0.00522 -0.00412 1.28160 Item Value Threshold Converged? Maximum Force 0.075112 0.000450 NO RMS Force 0.027103 0.000300 NO Maximum Displacement 0.123390 0.001800 NO RMS Displacement 0.048354 0.001200 NO Predicted change in Energy=-2.811700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019417 0.514023 2.356633 2 6 0 -1.617856 0.535476 2.490883 3 6 0 -0.846822 0.547222 1.312654 4 6 0 -0.691389 -1.760244 1.562741 5 6 0 -1.474023 -1.599779 2.722306 6 6 0 -2.863983 -1.793443 2.606721 7 1 0 -3.660058 0.809515 3.171739 8 1 0 -1.154376 0.370443 3.450170 9 1 0 -1.050341 -1.173988 3.617558 10 1 0 -3.249104 -2.219817 1.693159 11 1 0 -3.471443 -1.990537 3.475214 12 1 0 -3.444494 0.680826 1.378781 13 1 0 0.182218 0.868229 1.325440 14 1 0 -1.348822 0.712850 0.371765 15 1 0 -1.153432 -2.187793 0.686142 16 1 0 0.370833 -1.931823 1.628915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408139 0.000000 3 C 2.410635 1.408139 0.000000 4 C 3.349965 2.643883 2.326178 0.000000 5 C 2.643883 2.152570 2.643883 1.408139 0.000000 6 C 2.326178 2.643883 3.349965 2.410635 1.408139 7 H 1.078023 2.170080 3.382202 4.243292 3.284119 8 H 2.166752 1.078091 2.166752 2.883846 2.124555 9 H 2.883846 2.124555 2.883846 2.166752 1.078091 10 H 2.822558 3.299844 3.684053 2.601946 2.143479 11 H 2.779995 3.284119 4.243292 3.382202 2.170080 12 H 1.079217 2.143479 2.601946 3.684053 3.299844 13 H 3.382202 2.170080 1.078023 2.779995 3.284119 14 H 2.601946 2.143479 1.079217 2.822558 3.299844 15 H 3.684053 3.299844 2.822558 1.079217 2.143479 16 H 4.243292 3.284119 2.779995 1.078023 2.170080 6 7 8 9 10 6 C 0.000000 7 H 2.779995 0.000000 8 H 2.883846 2.559053 0.000000 9 H 2.166752 3.308120 1.556955 0.000000 10 H 1.079217 3.395870 3.766221 3.103487 0.000000 11 H 1.078023 2.822758 3.308120 2.559053 1.810449 12 H 2.822558 1.810449 3.103487 3.766221 2.924165 13 H 4.243292 4.263256 2.559053 3.308120 4.630898 14 H 3.684053 3.631943 3.103487 3.766221 3.735999 15 H 2.601946 4.630898 3.766221 3.103487 2.325284 16 H 3.382202 5.113053 3.308120 2.559053 3.631943 11 12 13 14 15 11 H 0.000000 12 H 3.395870 0.000000 13 H 5.113053 3.631943 0.000000 14 H 4.630898 2.325284 1.810449 0.000000 15 H 3.631943 3.735999 3.395870 2.924165 0.000000 16 H 4.263256 4.630898 2.822758 3.395870 1.810449 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 -1.205318 1.163089 -0.217771 2 6 0 0.000000 1.076285 0.505091 3 6 0 1.205318 1.163089 -0.217771 4 6 0 1.205318 -1.163089 -0.217771 5 6 0 0.000000 -1.076285 0.505091 6 6 0 -1.205318 -1.163089 -0.217771 7 1 0 -2.131628 1.411379 0.274605 8 1 0 0.000000 0.778477 1.541233 9 1 0 0.000000 -0.778477 1.541233 10 1 0 -1.162642 -1.462083 -1.253865 11 1 0 -2.131628 -1.411379 0.274605 12 1 0 -1.162642 1.462083 -1.253865 13 1 0 2.131628 1.411379 0.274605 14 1 0 1.162642 1.462083 -1.253865 15 1 0 1.162642 -1.462083 -1.253865 16 1 0 2.131628 -1.411379 0.274605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596925 3.8748690 2.4760751 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 229.4900758043 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) (A2) (B2) (A1) (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) (B2) (B1) (A2) (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) (B2) (B1) (A2) (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) = -231.499858860 A.U. after 11 cycles Convg = 0.1247D-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 0.033650271 0.007485370 0.012201533 2 6 -0.030375439 0.103896647 -0.059909368 3 6 -0.011676272 0.006792729 0.033981943 4 6 -0.011159775 -0.000874865 0.034812971 5 6 -0.015470556 -0.117371904 -0.035927857 6 6 0.034166768 -0.000182223 0.013032562 7 1 0.002573153 -0.012618701 0.002318847 8 1 -0.005647754 0.031085760 -0.010764807 9 1 -0.001321824 -0.033134290 -0.003804515 10 1 0.002370104 0.005776961 0.001390712 11 1 0.000844082 0.013050010 -0.000463177 12 1 0.003094772 -0.004981015 0.002556682 13 1 0.000516404 -0.012650130 0.003307160 14 1 0.000186701 -0.005025453 0.003954075 15 1 -0.000537968 0.005732522 0.002788105 16 1 -0.001212667 0.013018581 0.000525136 ------------------------------------------------------------------- Cartesian Forces: Max 0.117371904 RMS 0.028518432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057454768 RMS 0.022571740 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- -0.20831 -0.04482 -0.02123 -0.00675 0.01294 Eigenvalues --- 0.01699 0.02264 0.02398 0.02490 0.02615 Eigenvalues --- 0.02818 0.03084 0.03106 0.03203 0.03356 Eigenvalues --- 0.05841 0.05912 0.06129 0.06141 0.06160 Eigenvalues --- 0.07163 0.07425 0.07619 0.12840 0.13337 Eigenvalues --- 0.13661 0.16816 0.30510 0.35878 0.36355 Eigenvalues --- 0.37657 0.38061 0.38203 0.38246 0.38509 Eigenvalues --- 0.38752 0.38899 0.38904 0.38938 0.41057 Eigenvalues --- 0.45898 0.684741000.000001000.000001000.00000 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 0.22812 -0.00193 -0.00363 -0.22812 0.00000 R6 R7 R8 R9 R10 1 0.54953 0.00193 0.00363 -0.22812 0.00363 R11 R12 R13 R14 R15 1 0.00193 0.22812 0.00000 -0.00363 -0.00193 R16 A1 A2 A3 A4 1 -0.54953 -0.03125 -0.03428 0.00685 0.00000 A5 A6 A7 A8 A9 1 -0.00944 0.00944 -0.10875 0.03125 0.03428 A10 A11 A12 A13 A14 1 0.01792 -0.02251 -0.00685 -0.10875 -0.02251 A15 A16 A17 A18 A19 1 0.01792 0.03428 0.03125 -0.00685 0.00000 A20 A21 A22 A23 A24 1 0.00944 -0.00944 -0.03428 -0.03125 0.00685 A25 A26 A27 A28 A29 1 0.10875 -0.01792 0.02251 0.10875 0.02251 A30 D1 D2 D3 D4 1 -0.01792 0.10749 0.10643 -0.01648 -0.01754 D5 D6 D7 D8 D9 1 0.06534 0.10749 -0.01648 0.06429 0.10643 D10 D11 D12 D13 D14 1 -0.01754 0.00000 0.00180 -0.00745 0.00745 D15 D16 D17 D18 D19 1 0.00925 0.00000 -0.00180 0.00000 -0.00925 D20 D21 D22 D23 D24 1 -0.06534 -0.06428 0.01648 0.01754 -0.10749 D25 D26 D27 D28 D29 1 -0.10643 0.01648 -0.10749 0.01754 -0.10643 D30 D31 D32 D33 D34 1 0.06534 0.06428 0.00000 0.00180 -0.00745 D35 D36 D37 D38 D39 1 0.00745 0.00925 0.00000 -0.00180 0.00000 D40 D41 D42 1 -0.00925 -0.06534 -0.06429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06577 0.22812 0.00000 -0.20831 2 R2 0.00416 -0.00193 0.00000 -0.04482 3 R3 0.00345 -0.00363 0.00000 -0.02123 4 R4 -0.06577 -0.22812 -0.02922 -0.00675 5 R5 0.00000 0.00000 0.00000 0.01294 6 R6 0.56954 0.54953 0.00000 0.01699 7 R7 -0.00416 0.00193 0.00000 0.02264 8 R8 -0.00345 0.00363 -0.01311 0.02398 9 R9 -0.06577 -0.22812 0.00000 0.02490 10 R10 -0.00345 0.00363 0.00000 0.02615 11 R11 -0.00416 0.00193 0.00000 0.02818 12 R12 0.06577 0.22812 0.00000 0.03084 13 R13 0.00000 0.00000 -0.02502 0.03106 14 R14 0.00345 -0.00363 0.00000 0.03203 15 R15 0.00416 -0.00193 0.00000 0.03356 16 R16 -0.56954 -0.54953 0.00000 0.05841 17 A1 -0.03166 -0.03125 0.00000 0.05912 18 A2 -0.02509 -0.03428 0.00527 0.06129 19 A3 -0.02474 0.00685 0.00000 0.06141 20 A4 0.00000 0.00000 0.00847 0.06160 21 A5 -0.01392 -0.00944 0.00000 0.07163 22 A6 0.01392 0.00944 0.00000 0.07425 23 A7 -0.10875 -0.10875 0.00735 0.07619 24 A8 0.03166 0.03125 0.00000 0.12840 25 A9 0.02509 0.03428 0.00000 0.13337 26 A10 -0.03760 0.01792 0.00000 0.13661 27 A11 -0.01572 -0.02251 -0.01748 0.16816 28 A12 0.02474 -0.00685 0.00000 0.30510 29 A13 -0.10875 -0.10875 0.00000 0.35878 30 A14 -0.01572 -0.02251 0.03628 0.36355 31 A15 -0.03760 0.01792 0.00000 0.37657 32 A16 0.02509 0.03428 0.00000 0.38061 33 A17 0.03166 0.03125 0.00000 0.38203 34 A18 0.02474 -0.00685 0.00000 0.38246 35 A19 0.00000 0.00000 -0.00538 0.38509 36 A20 0.01392 0.00944 0.00000 0.38752 37 A21 -0.01392 -0.00944 0.00000 0.38899 38 A22 -0.02509 -0.03428 -0.00440 0.38904 39 A23 -0.03166 -0.03125 0.00000 0.38938 40 A24 -0.02474 0.00685 0.00000 0.41057 41 A25 0.10875 0.10875 -0.02566 0.45898 42 A26 0.03760 -0.01792 0.20174 0.68474 43 A27 0.01572 0.02251 0.000001000.00000 44 A28 0.10875 0.10875 0.000001000.00000 45 A29 0.01572 0.02251 0.000001000.00000 46 A30 0.03760 -0.01792 0.000001000.00000 47 D1 0.17239 0.10749 0.000001000.00000 48 D2 0.17083 0.10643 0.000001000.00000 49 D3 -0.00960 -0.01648 0.000001000.00000 50 D4 -0.01117 -0.01754 0.000001000.00000 51 D5 0.06534 0.06534 0.000001000.00000 52 D6 0.17239 0.10749 0.000001000.00000 53 D7 -0.00960 -0.01648 0.000001000.00000 54 D8 0.06378 0.06429 0.000001000.00000 55 D9 0.17083 0.10643 0.000001000.00000 56 D10 -0.01117 -0.01754 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00721 0.00180 0.000001000.00000 59 D13 -0.00396 -0.00745 0.000001000.00000 60 D14 0.00396 0.00745 0.000001000.00000 61 D15 -0.00325 0.00925 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00721 -0.00180 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00325 -0.00925 0.000001000.00000 66 D20 -0.06534 -0.06534 0.000001000.00000 67 D21 -0.06378 -0.06428 0.000001000.00000 68 D22 0.00960 0.01648 0.000001000.00000 69 D23 0.01117 0.01754 0.000001000.00000 70 D24 -0.17239 -0.10749 0.000001000.00000 71 D25 -0.17083 -0.10643 0.000001000.00000 72 D26 0.00960 0.01648 0.000001000.00000 73 D27 -0.17239 -0.10749 0.000001000.00000 74 D28 0.01117 0.01754 0.000001000.00000 75 D29 -0.17083 -0.10643 0.000001000.00000 76 D30 0.06534 0.06534 0.000001000.00000 77 D31 0.06378 0.06428 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00721 0.00180 0.000001000.00000 80 D34 -0.00396 -0.00745 0.000001000.00000 81 D35 0.00396 0.00745 0.000001000.00000 82 D36 -0.00325 0.00925 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00721 -0.00180 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00325 -0.00925 0.000001000.00000 87 D41 -0.06534 -0.06534 0.000001000.00000 88 D42 -0.06378 -0.06429 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-7.90453906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.04360009 RMS(Int)= 0.00127492 Iteration 2 RMS(Cart)= 0.00157714 RMS(Int)= 0.00046524 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00046524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66100 -0.04415 0.00000 -0.02464 -0.02464 2.63636 R2 2.03717 -0.00323 0.00000 -0.00406 -0.00406 2.03311 R3 2.03942 -0.00431 0.00000 -0.00506 -0.00506 2.03436 R4 2.66100 -0.04415 0.00000 -0.02464 -0.02464 2.63636 R5 2.03730 -0.01677 0.00000 0.00088 0.00088 2.03818 R6 4.39584 0.05745 0.00000 -0.02947 -0.02947 4.36637 R7 2.03717 -0.00323 0.00000 -0.00406 -0.00406 2.03311 R8 2.03942 -0.00431 0.00000 -0.00506 -0.00506 2.03436 R9 2.66100 -0.04415 0.00000 -0.02464 -0.02464 2.63636 R10 2.03942 -0.00431 0.00000 -0.00506 -0.00506 2.03436 R11 2.03717 -0.00323 0.00000 -0.00406 -0.00406 2.03311 R12 2.66100 -0.04415 0.00000 -0.02464 -0.02464 2.63636 R13 2.03730 -0.01677 0.00000 0.00088 0.00088 2.03818 R14 2.03942 -0.00431 0.00000 -0.00506 -0.00506 2.03436 R15 2.03717 -0.00323 0.00000 -0.00406 -0.00406 2.03311 R16 4.39584 0.05745 0.00000 -0.02947 -0.02947 4.36637 A1 2.11208 -0.00395 0.00000 0.00290 0.00302 2.11510 A2 2.06697 -0.00496 0.00000 -0.00417 -0.00357 2.06340 A3 1.99178 0.00752 0.00000 0.01235 0.01140 2.00318 A4 2.05483 0.03409 0.00000 -0.01181 -0.01266 2.04217 A5 2.10645 -0.01881 0.00000 -0.00028 -0.00111 2.10534 A6 2.10645 -0.01881 0.00000 -0.00028 -0.00111 2.10534 A7 1.50911 0.03124 0.00000 0.04723 0.04798 1.55709 A8 2.11208 -0.00395 0.00000 0.00290 0.00302 2.11510 A9 2.06697 -0.00496 0.00000 -0.00417 -0.00357 2.06340 A10 1.80320 0.00528 0.00000 -0.02207 -0.02276 1.78044 A11 1.85152 -0.03548 0.00000 -0.04873 -0.04906 1.80245 A12 1.99178 0.00752 0.00000 0.01235 0.01140 2.00318 A13 1.50911 0.03124 0.00000 0.04723 0.04798 1.55709 A14 1.85152 -0.03548 0.00000 -0.04873 -0.04906 1.80245 A15 1.80320 0.00528 0.00000 -0.02207 -0.02276 1.78044 A16 2.06697 -0.00496 0.00000 -0.00417 -0.00357 2.06340 A17 2.11208 -0.00395 0.00000 0.00290 0.00302 2.11510 A18 1.99178 0.00752 0.00000 0.01235 0.01140 2.00318 A19 2.05483 0.03409 0.00000 -0.01181 -0.01266 2.04217 A20 2.10645 -0.01881 0.00000 -0.00028 -0.00111 2.10534 A21 2.10645 -0.01881 0.00000 -0.00028 -0.00111 2.10534 A22 2.06697 -0.00496 0.00000 -0.00417 -0.00357 2.06340 A23 2.11208 -0.00395 0.00000 0.00290 0.00302 2.11510 A24 1.99178 0.00752 0.00000 0.01235 0.01140 2.00318 A25 1.50911 0.03124 0.00000 0.04723 0.04798 1.55709 A26 1.80320 0.00528 0.00000 -0.02207 -0.02276 1.78044 A27 1.85152 -0.03548 0.00000 -0.04873 -0.04906 1.80245 A28 1.50911 0.03124 0.00000 0.04723 0.04798 1.55709 A29 1.85152 -0.03548 0.00000 -0.04873 -0.04906 1.80245 A30 1.80320 0.00528 0.00000 -0.02207 -0.02276 1.78044 D1 -2.80491 -0.02352 0.00000 -0.07736 -0.07709 -2.88200 D2 0.52345 -0.00048 0.00000 -0.00340 -0.00335 0.52010 D3 -0.18366 -0.02433 0.00000 -0.05007 -0.04999 -0.23365 D4 -3.13849 -0.00129 0.00000 0.02390 0.02375 -3.11473 D5 -1.67322 0.04823 0.00000 0.08028 0.08005 -1.59317 D6 2.80491 0.02352 0.00000 0.07736 0.07709 2.88200 D7 0.18366 0.02433 0.00000 0.05007 0.04999 0.23365 D8 1.28160 0.02519 0.00000 0.00631 0.00631 1.28791 D9 -0.52345 0.00048 0.00000 0.00340 0.00335 -0.52010 D10 3.13849 0.00129 0.00000 -0.02390 -0.02375 3.11473 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06985 0.00095 0.00000 0.00533 0.00470 2.07455 D13 -2.11281 -0.00378 0.00000 -0.01272 -0.01252 -2.12533 D14 2.11281 0.00378 0.00000 0.01272 0.01252 2.12533 D15 -2.10053 0.00472 0.00000 0.01805 0.01722 -2.08331 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06985 -0.00095 0.00000 -0.00533 -0.00470 -2.07455 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10053 -0.00472 0.00000 -0.01805 -0.01722 2.08331 D20 1.67322 -0.04823 0.00000 -0.08028 -0.08005 1.59317 D21 -1.28160 -0.02519 0.00000 -0.00631 -0.00631 -1.28791 D22 -0.18366 -0.02433 0.00000 -0.05007 -0.04999 -0.23365 D23 -3.13849 -0.00129 0.00000 0.02390 0.02375 -3.11473 D24 -2.80491 -0.02352 0.00000 -0.07736 -0.07709 -2.88200 D25 0.52345 -0.00048 0.00000 -0.00340 -0.00335 0.52010 D26 0.18366 0.02433 0.00000 0.05007 0.04999 0.23365 D27 2.80491 0.02352 0.00000 0.07736 0.07709 2.88200 D28 3.13849 0.00129 0.00000 -0.02390 -0.02375 3.11473 D29 -0.52345 0.00048 0.00000 0.00340 0.00335 -0.52010 D30 1.67322 -0.04823 0.00000 -0.08028 -0.08005 1.59317 D31 -1.28160 -0.02519 0.00000 -0.00631 -0.00631 -1.28791 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06985 -0.00095 0.00000 -0.00533 -0.00470 -2.07455 D34 2.11281 0.00378 0.00000 0.01272 0.01252 2.12533 D35 -2.11281 -0.00378 0.00000 -0.01272 -0.01252 -2.12533 D36 2.10053 -0.00472 0.00000 -0.01805 -0.01722 2.08331 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06985 0.00095 0.00000 0.00533 0.00470 2.07455 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10053 0.00472 0.00000 0.01805 0.01722 -2.08331 D41 -1.67322 0.04823 0.00000 0.08028 0.08005 -1.59317 D42 1.28160 0.02519 0.00000 0.00631 0.00631 1.28791 Item Value Threshold Converged? Maximum Force 0.057455 0.000450 NO RMS Force 0.022572 0.000300 NO Maximum Displacement 0.175455 0.001800 NO RMS Displacement 0.043754 0.001200 NO Predicted change in Energy=-3.429247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002642 0.507110 2.354961 2 6 0 -1.617337 0.596206 2.493894 3 6 0 -0.858432 0.539876 1.324620 4 6 0 -0.704041 -1.752119 1.573031 5 6 0 -1.465502 -1.657852 2.738193 6 6 0 -2.848251 -1.784885 2.603371 7 1 0 -3.661881 0.775851 3.161616 8 1 0 -1.152111 0.463290 3.457836 9 1 0 -1.035898 -1.261924 3.644818 10 1 0 -3.236590 -2.161104 1.672465 11 1 0 -3.477568 -1.960353 3.458171 12 1 0 -3.424012 0.621239 1.370909 13 1 0 0.176291 0.834502 1.317289 14 1 0 -1.366280 0.652684 0.382123 15 1 0 -1.178859 -2.129660 0.683679 16 1 0 0.360604 -1.901701 1.613844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.379141 1.395102 0.000000 4 C 3.316489 2.682672 2.310581 0.000000 5 C 2.682672 2.272337 2.682672 1.395102 0.000000 6 C 2.310581 2.682672 3.316489 2.379141 1.395102 7 H 1.075876 2.158306 3.359995 4.202743 3.305493 8 H 2.154698 1.078558 2.154698 2.943008 2.261713 9 H 2.943008 2.261713 2.943008 2.154698 1.078558 10 H 2.764037 3.301437 3.615511 2.567286 2.127391 11 H 2.744266 3.305493 4.202743 3.359995 2.158306 12 H 1.076539 2.127391 2.567286 3.615511 3.301437 13 H 3.359995 2.158306 1.075876 2.744266 3.305493 14 H 2.567286 2.127391 1.076539 2.764037 3.301437 15 H 3.615511 3.301437 2.764037 1.076539 2.127391 16 H 4.202743 3.305493 2.744266 1.075876 2.158306 6 7 8 9 10 6 C 0.000000 7 H 2.744266 0.000000 8 H 2.943008 2.546446 0.000000 9 H 2.154698 3.358838 1.739204 0.000000 10 H 1.076539 3.320263 3.797374 3.088972 0.000000 11 H 1.075876 2.758392 3.358838 2.546446 1.813041 12 H 2.764037 1.813041 3.088972 3.797374 2.804906 13 H 4.202743 4.258702 2.546446 3.358838 4.554949 14 H 3.615511 3.607011 3.088972 3.797374 3.616689 15 H 2.567286 4.554949 3.797374 3.088972 2.283187 16 H 3.359995 5.073980 3.358838 2.546446 3.607011 11 12 13 14 15 11 H 0.000000 12 H 3.320263 0.000000 13 H 5.073980 3.607011 0.000000 14 H 4.554949 2.283187 1.813041 0.000000 15 H 3.607011 3.616689 3.320263 2.804906 0.000000 16 H 4.258702 4.554949 2.758392 3.320263 1.813041 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 -1.189571 1.155291 -0.217346 2 6 0 0.000000 1.136169 0.511261 3 6 0 1.189571 1.155291 -0.217346 4 6 0 1.189571 -1.155291 -0.217346 5 6 0 0.000000 -1.136169 0.511261 6 6 0 -1.189571 -1.155291 -0.217346 7 1 0 -2.129351 1.379196 0.256140 8 1 0 0.000000 0.869602 1.556359 9 1 0 0.000000 -0.869602 1.556359 10 1 0 -1.141594 -1.402453 -1.264028 11 1 0 -2.129351 -1.379196 0.256140 12 1 0 -1.141594 1.402453 -1.264028 13 1 0 2.129351 1.379196 0.256140 14 1 0 1.141594 1.402453 -1.264028 15 1 0 1.141594 -1.402453 -1.264028 16 1 0 2.129351 -1.379196 0.256140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5295178 3.8203307 2.4819222 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 229.7752620066 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) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (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) = -231.535146539 A.U. after 11 cycles Convg = 0.1719D-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 0.020888864 0.003034423 0.014701523 2 6 -0.024069799 0.067615804 -0.047940665 3 6 -0.001644530 0.002690087 0.025529319 4 6 -0.001640030 0.002623279 0.025536559 5 6 -0.014202696 -0.078865024 -0.032064792 6 6 0.020893365 0.002967615 0.014708764 7 1 0.001552973 -0.009844576 0.002212787 8 1 -0.004181823 0.021525247 -0.008018137 9 1 -0.001175820 -0.023099989 -0.003181568 10 1 0.000584836 0.003550491 0.000998612 11 1 0.000202283 0.010206926 0.000039567 12 1 0.001035931 -0.003146188 0.001724411 13 1 0.001001866 -0.009852997 0.002477606 14 1 0.000777249 -0.003150141 0.001848713 15 1 0.000326154 0.003546538 0.001122914 16 1 -0.000348824 0.010198504 0.000304386 ------------------------------------------------------------------- Cartesian Forces: Max 0.078865024 RMS 0.019952429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034715077 RMS 0.015233528 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 Eigenvalues --- -0.20825 -0.04440 -0.02106 0.01293 0.01694 Eigenvalues --- 0.01818 0.02262 0.02468 0.02483 0.02610 Eigenvalues --- 0.02815 0.03070 0.03194 0.03334 0.03932 Eigenvalues --- 0.05829 0.05908 0.06116 0.06137 0.06687 Eigenvalues --- 0.07137 0.07407 0.07933 0.12559 0.13172 Eigenvalues --- 0.13602 0.17655 0.30435 0.35766 0.35875 Eigenvalues --- 0.37626 0.38060 0.38202 0.38245 0.38502 Eigenvalues --- 0.38751 0.38895 0.38905 0.38938 0.41030 Eigenvalues --- 0.46411 0.611851000.000001000.000001000.00000 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 0.22832 -0.00192 -0.00363 -0.22832 0.00000 R6 R7 R8 R9 R10 1 0.55169 0.00192 0.00363 -0.22832 0.00363 R11 R12 R13 R14 R15 1 0.00192 0.22832 0.00000 -0.00363 -0.00192 R16 A1 A2 A3 A4 1 -0.55169 -0.03020 -0.03203 0.00705 0.00000 A5 A6 A7 A8 A9 1 -0.00950 0.00950 -0.10583 0.03020 0.03203 A10 A11 A12 A13 A14 1 0.01636 -0.02331 -0.00705 -0.10583 -0.02331 A15 A16 A17 A18 A19 1 0.01636 0.03203 0.03020 -0.00705 0.00000 A20 A21 A22 A23 A24 1 0.00950 -0.00950 -0.03203 -0.03020 0.00705 A25 A26 A27 A28 A29 1 0.10583 -0.01636 0.02331 0.10583 0.02331 A30 D1 D2 D3 D4 1 -0.01636 0.10714 0.10564 -0.01608 -0.01758 D5 D6 D7 D8 D9 1 0.06483 0.10714 -0.01608 0.06333 0.10564 D10 D11 D12 D13 D14 1 -0.01758 0.00000 0.00275 -0.00737 0.00737 D15 D16 D17 D18 D19 1 0.01012 0.00000 -0.00274 0.00000 -0.01012 D20 D21 D22 D23 D24 1 -0.06482 -0.06333 0.01608 0.01758 -0.10714 D25 D26 D27 D28 D29 1 -0.10564 0.01608 -0.10714 0.01758 -0.10564 D30 D31 D32 D33 D34 1 0.06482 0.06333 0.00000 0.00274 -0.00737 D35 D36 D37 D38 D39 1 0.00737 0.01012 0.00000 -0.00275 0.00000 D40 D41 D42 1 -0.01012 -0.06483 -0.06333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06589 0.22832 0.00000 -0.20825 2 R2 0.00416 -0.00192 0.00000 -0.04440 3 R3 0.00346 -0.00363 0.00000 -0.02106 4 R4 -0.06589 -0.22832 0.00000 0.01293 5 R5 0.00000 0.00000 0.00000 0.01694 6 R6 0.56925 0.55169 0.00410 0.01818 7 R7 -0.00416 0.00192 0.00000 0.02262 8 R8 -0.00346 0.00363 -0.01412 0.02468 9 R9 -0.06589 -0.22832 0.00000 0.02483 10 R10 -0.00346 0.00363 0.00000 0.02610 11 R11 -0.00416 0.00192 0.00000 0.02815 12 R12 0.06589 0.22832 0.00000 0.03070 13 R13 0.00000 0.00000 0.00000 0.03194 14 R14 0.00346 -0.00363 0.00000 0.03334 15 R15 0.00416 -0.00192 -0.03955 0.03932 16 R16 -0.56925 -0.55169 0.00000 0.05829 17 A1 -0.03211 -0.03020 0.00000 0.05908 18 A2 -0.02297 -0.03203 0.00303 0.06116 19 A3 -0.02263 0.00705 0.00000 0.06137 20 A4 0.00000 0.00000 -0.01796 0.06687 21 A5 -0.01421 -0.00950 0.00000 0.07137 22 A6 0.01421 0.00950 0.00000 0.07407 23 A7 -0.10831 -0.10583 -0.01775 0.07933 24 A8 0.03211 0.03020 0.00000 0.12559 25 A9 0.02297 0.03203 0.00000 0.13172 26 A10 -0.03731 0.01636 0.00000 0.13602 27 A11 -0.01652 -0.02331 -0.01617 0.17655 28 A12 0.02263 -0.00705 0.00000 0.30435 29 A13 -0.10831 -0.10583 0.03394 0.35766 30 A14 -0.01652 -0.02331 0.00000 0.35875 31 A15 -0.03731 0.01636 0.00000 0.37626 32 A16 0.02297 0.03203 0.00000 0.38060 33 A17 0.03211 0.03020 0.00000 0.38202 34 A18 0.02263 -0.00705 0.00000 0.38245 35 A19 0.00000 0.00000 -0.00372 0.38502 36 A20 0.01421 0.00950 0.00000 0.38751 37 A21 -0.01421 -0.00950 0.00000 0.38895 38 A22 -0.02297 -0.03203 -0.00257 0.38905 39 A23 -0.03211 -0.03020 0.00000 0.38938 40 A24 -0.02263 0.00705 0.00000 0.41030 41 A25 0.10831 0.10583 -0.00775 0.46411 42 A26 0.03731 -0.01636 0.12845 0.61185 43 A27 0.01652 0.02331 0.000001000.00000 44 A28 0.10831 0.10583 0.000001000.00000 45 A29 0.01652 0.02331 0.000001000.00000 46 A30 0.03731 -0.01636 0.000001000.00000 47 D1 0.17308 0.10714 0.000001000.00000 48 D2 0.17084 0.10564 0.000001000.00000 49 D3 -0.00932 -0.01608 0.000001000.00000 50 D4 -0.01157 -0.01758 0.000001000.00000 51 D5 0.06635 0.06483 0.000001000.00000 52 D6 0.17308 0.10714 0.000001000.00000 53 D7 -0.00932 -0.01608 0.000001000.00000 54 D8 0.06410 0.06333 0.000001000.00000 55 D9 0.17084 0.10564 0.000001000.00000 56 D10 -0.01157 -0.01758 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00650 0.00275 0.000001000.00000 59 D13 -0.00253 -0.00737 0.000001000.00000 60 D14 0.00253 0.00737 0.000001000.00000 61 D15 -0.00397 0.01012 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00650 -0.00274 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00397 -0.01012 0.000001000.00000 66 D20 -0.06635 -0.06482 0.000001000.00000 67 D21 -0.06410 -0.06333 0.000001000.00000 68 D22 0.00932 0.01608 0.000001000.00000 69 D23 0.01157 0.01758 0.000001000.00000 70 D24 -0.17308 -0.10714 0.000001000.00000 71 D25 -0.17084 -0.10564 0.000001000.00000 72 D26 0.00932 0.01608 0.000001000.00000 73 D27 -0.17308 -0.10714 0.000001000.00000 74 D28 0.01157 0.01758 0.000001000.00000 75 D29 -0.17084 -0.10564 0.000001000.00000 76 D30 0.06635 0.06482 0.000001000.00000 77 D31 0.06410 0.06333 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00650 0.00274 0.000001000.00000 80 D34 -0.00253 -0.00737 0.000001000.00000 81 D35 0.00253 0.00737 0.000001000.00000 82 D36 -0.00397 0.01012 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00650 -0.00275 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00397 -0.01012 0.000001000.00000 87 D41 -0.06635 -0.06483 0.000001000.00000 88 D42 -0.06410 -0.06333 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.36290333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.04369769 RMS(Int)= 0.00131595 Iteration 2 RMS(Cart)= 0.00173295 RMS(Int)= 0.00052389 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00052389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.02501 0.00000 -0.01440 -0.01441 2.62196 R2 2.03311 -0.00175 0.00000 -0.00284 -0.00284 2.03027 R3 2.03436 -0.00232 0.00000 -0.00268 -0.00268 2.03168 R4 2.63636 -0.02501 0.00000 -0.01441 -0.01441 2.62196 R5 2.03818 -0.01162 0.00000 0.00133 0.00133 2.03951 R6 4.36637 0.03472 0.00000 -0.05139 -0.05139 4.31497 R7 2.03311 -0.00175 0.00000 -0.00284 -0.00284 2.03027 R8 2.03436 -0.00232 0.00000 -0.00268 -0.00268 2.03168 R9 2.63636 -0.02501 0.00000 -0.01440 -0.01441 2.62196 R10 2.03436 -0.00232 0.00000 -0.00268 -0.00268 2.03168 R11 2.03311 -0.00175 0.00000 -0.00284 -0.00284 2.03027 R12 2.63636 -0.02501 0.00000 -0.01441 -0.01441 2.62196 R13 2.03818 -0.01162 0.00000 0.00133 0.00133 2.03951 R14 2.03436 -0.00232 0.00000 -0.00268 -0.00268 2.03168 R15 2.03311 -0.00175 0.00000 -0.00284 -0.00284 2.03027 R16 4.36637 0.03472 0.00000 -0.05139 -0.05139 4.31497 A1 2.11510 -0.00251 0.00000 0.00099 0.00136 2.11646 A2 2.06340 -0.00226 0.00000 0.00263 0.00341 2.06681 A3 2.00318 0.00446 0.00000 0.00939 0.00806 2.01124 A4 2.04217 0.02745 0.00000 0.01975 0.01920 2.06137 A5 2.10534 -0.01541 0.00000 -0.01661 -0.01708 2.08826 A6 2.10534 -0.01541 0.00000 -0.01661 -0.01708 2.08826 A7 1.55709 0.02120 0.00000 0.04660 0.04581 1.60290 A8 2.11510 -0.00251 0.00000 0.00099 0.00136 2.11646 A9 2.06340 -0.00226 0.00000 0.00263 0.00341 2.06681 A10 1.78044 0.00301 0.00000 -0.02628 -0.02609 1.75436 A11 1.80245 -0.02476 0.00000 -0.04920 -0.04934 1.75312 A12 2.00318 0.00446 0.00000 0.00939 0.00806 2.01124 A13 1.55709 0.02120 0.00000 0.04660 0.04581 1.60290 A14 1.80245 -0.02476 0.00000 -0.04920 -0.04934 1.75312 A15 1.78044 0.00301 0.00000 -0.02628 -0.02609 1.75436 A16 2.06340 -0.00226 0.00000 0.00263 0.00341 2.06681 A17 2.11510 -0.00251 0.00000 0.00099 0.00136 2.11646 A18 2.00318 0.00446 0.00000 0.00939 0.00806 2.01124 A19 2.04217 0.02745 0.00000 0.01975 0.01920 2.06137 A20 2.10534 -0.01541 0.00000 -0.01661 -0.01708 2.08826 A21 2.10534 -0.01541 0.00000 -0.01661 -0.01708 2.08826 A22 2.06340 -0.00226 0.00000 0.00263 0.00341 2.06681 A23 2.11510 -0.00251 0.00000 0.00099 0.00136 2.11646 A24 2.00318 0.00446 0.00000 0.00939 0.00806 2.01124 A25 1.55709 0.02120 0.00000 0.04660 0.04581 1.60290 A26 1.78044 0.00301 0.00000 -0.02628 -0.02609 1.75436 A27 1.80245 -0.02476 0.00000 -0.04920 -0.04934 1.75312 A28 1.55709 0.02120 0.00000 0.04660 0.04581 1.60290 A29 1.80245 -0.02476 0.00000 -0.04920 -0.04934 1.75312 A30 1.78044 0.00301 0.00000 -0.02628 -0.02609 1.75436 D1 -2.88200 -0.01759 0.00000 -0.07752 -0.07786 -2.95986 D2 0.52010 -0.00131 0.00000 -0.01856 -0.01868 0.50143 D3 -0.23365 -0.01705 0.00000 -0.04543 -0.04548 -0.27913 D4 -3.11473 -0.00077 0.00000 0.01352 0.01370 -3.10103 D5 -1.59317 0.03393 0.00000 0.07559 0.07596 -1.51721 D6 2.88200 0.01759 0.00000 0.07752 0.07786 2.95986 D7 0.23365 0.01705 0.00000 0.04543 0.04548 0.27913 D8 1.28791 0.01764 0.00000 0.01664 0.01677 1.30468 D9 -0.52010 0.00131 0.00000 0.01856 0.01868 -0.50143 D10 3.11473 0.00077 0.00000 -0.01352 -0.01370 3.10103 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07455 0.00038 0.00000 0.00929 0.00847 2.08302 D13 -2.12533 -0.00289 0.00000 -0.00924 -0.00889 -2.13422 D14 2.12533 0.00289 0.00000 0.00924 0.00889 2.13422 D15 -2.08331 0.00328 0.00000 0.01853 0.01736 -2.06594 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07455 -0.00038 0.00000 -0.00929 -0.00847 -2.08302 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08331 -0.00328 0.00000 -0.01853 -0.01736 2.06594 D20 1.59317 -0.03393 0.00000 -0.07559 -0.07596 1.51721 D21 -1.28791 -0.01764 0.00000 -0.01664 -0.01677 -1.30468 D22 -0.23365 -0.01705 0.00000 -0.04543 -0.04548 -0.27913 D23 -3.11473 -0.00077 0.00000 0.01352 0.01370 -3.10103 D24 -2.88200 -0.01759 0.00000 -0.07752 -0.07786 -2.95986 D25 0.52010 -0.00131 0.00000 -0.01856 -0.01868 0.50143 D26 0.23365 0.01705 0.00000 0.04543 0.04548 0.27913 D27 2.88200 0.01759 0.00000 0.07752 0.07786 2.95986 D28 3.11473 0.00077 0.00000 -0.01352 -0.01370 3.10103 D29 -0.52010 0.00131 0.00000 0.01856 0.01868 -0.50143 D30 1.59317 -0.03393 0.00000 -0.07559 -0.07596 1.51721 D31 -1.28791 -0.01764 0.00000 -0.01664 -0.01677 -1.30468 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07455 -0.00038 0.00000 -0.00929 -0.00847 -2.08302 D34 2.12533 0.00289 0.00000 0.00924 0.00889 2.13422 D35 -2.12533 -0.00289 0.00000 -0.00924 -0.00889 -2.13422 D36 2.08331 -0.00328 0.00000 -0.01853 -0.01736 2.06594 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07455 0.00038 0.00000 0.00929 0.00847 2.08302 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08331 0.00328 0.00000 0.01853 0.01736 -2.06594 D41 -1.59317 0.03393 0.00000 0.07559 0.07596 -1.51721 D42 1.28791 0.01764 0.00000 0.01664 0.01677 1.30468 Item Value Threshold Converged? Maximum Force 0.034715 0.000450 NO RMS Force 0.015234 0.000300 NO Maximum Displacement 0.164043 0.001800 NO RMS Displacement 0.043911 0.001200 NO Predicted change in Energy=-2.360519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000079 0.494209 2.360816 2 6 0 -1.625733 0.644376 2.477954 3 6 0 -0.855142 0.526986 1.330126 4 6 0 -0.702568 -1.738032 1.575613 5 6 0 -1.467207 -1.708991 2.733017 6 6 0 -2.847505 -1.770809 2.606303 7 1 0 -3.658733 0.735729 3.174525 8 1 0 -1.158922 0.549520 3.446403 9 1 0 -1.031054 -1.348732 3.652139 10 1 0 -3.261202 -2.096772 1.669027 11 1 0 -3.479951 -1.918346 3.462178 12 1 0 -3.439826 0.554973 1.381626 13 1 0 0.185397 0.794472 1.327335 14 1 0 -1.346393 0.586963 0.375685 15 1 0 -1.167769 -2.064782 0.663086 16 1 0 0.364178 -1.859604 1.614989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387479 0.000000 3 C 2.379947 1.387479 0.000000 4 C 3.298181 2.709672 2.283385 0.000000 5 C 2.709672 2.372452 2.709672 1.387479 0.000000 6 C 2.283385 2.709672 3.298181 2.379947 1.387479 7 H 1.074374 2.150964 3.362365 4.173119 3.312759 8 H 2.138087 1.079260 2.138087 2.990151 2.388479 9 H 2.990151 2.388479 2.990151 2.138087 1.079260 10 H 2.694427 3.292873 3.576043 2.585348 2.121524 11 H 2.695125 3.312759 4.173119 3.362365 2.150964 12 H 1.075120 2.121524 2.585348 3.576043 3.292873 13 H 3.362365 2.150964 1.074374 2.695125 3.312759 14 H 2.585348 2.121524 1.075120 2.694427 3.292873 15 H 3.576043 3.292873 2.694427 1.075120 2.121524 16 H 4.173119 3.312759 2.695125 1.074374 2.150964 6 7 8 9 10 6 C 0.000000 7 H 2.695125 0.000000 8 H 2.990151 2.521437 0.000000 9 H 2.138087 3.387888 1.913644 0.000000 10 H 1.075120 3.232277 3.818573 3.076663 0.000000 11 H 1.074374 2.675598 3.387888 2.521437 1.815235 12 H 2.694427 1.815235 3.076663 3.818573 2.673248 13 H 4.173119 4.265313 2.521437 3.387888 4.511661 14 H 3.576043 3.633531 3.076663 3.818573 3.541420 15 H 2.585348 4.511661 3.818573 3.076663 2.322800 16 H 3.362365 5.035049 3.387888 2.521437 3.633531 11 12 13 14 15 11 H 0.000000 12 H 3.232277 0.000000 13 H 5.035049 3.633531 0.000000 14 H 4.511661 2.322800 1.815235 0.000000 15 H 3.633531 3.541420 3.232277 2.673248 0.000000 16 H 4.265313 4.511661 2.675598 3.232277 1.815235 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 -1.189974 1.141693 -0.212116 2 6 0 0.000000 1.186226 0.499978 3 6 0 1.189974 1.141693 -0.212116 4 6 0 1.189974 -1.141693 -0.212116 5 6 0 0.000000 -1.186226 0.499978 6 6 0 -1.189974 -1.141693 -0.212116 7 1 0 -2.132657 1.337799 0.264507 8 1 0 0.000000 0.956822 1.554576 9 1 0 0.000000 -0.956822 1.554576 10 1 0 -1.161400 -1.336624 -1.269031 11 1 0 -2.132657 -1.337799 0.264507 12 1 0 -1.161400 1.336624 -1.269031 13 1 0 2.132657 1.337799 0.264507 14 1 0 1.161400 1.336624 -1.269031 15 1 0 1.161400 -1.336624 -1.269031 16 1 0 2.132657 -1.337799 0.264507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310291 3.8172234 2.4731974 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 229.8354034886 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) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (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) = -231.559656475 A.U. after 10 cycles Convg = 0.6823D-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 0.014035925 -0.000684546 0.011979229 2 6 -0.017287795 0.044367100 -0.034566178 3 6 0.000602503 -0.000889824 0.018434287 4 6 0.000214310 0.004873038 0.017809697 5 6 -0.010755338 -0.052609662 -0.024055651 6 6 0.013647732 0.005078315 0.011354640 7 1 0.001297740 -0.006835795 0.001875091 8 1 -0.003158192 0.016560396 -0.006045777 9 1 -0.000847825 -0.017737863 -0.002328466 10 1 -0.000120539 0.001535325 0.000622661 11 1 0.000353035 0.007188704 0.000355089 12 1 0.000075119 -0.001369294 0.000937469 13 1 0.000822961 -0.006843050 0.002103233 14 1 0.000718883 -0.001359457 0.000628127 15 1 0.000523225 0.001545162 0.000313318 16 1 -0.000121744 0.007181449 0.000583231 ------------------------------------------------------------------- Cartesian Forces: Max 0.052609662 RMS 0.013805541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024217619 RMS 0.010262672 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 --- -0.20821 -0.04402 -0.02096 0.01292 0.01689 Eigenvalues --- 0.01765 0.02260 0.02451 0.02473 0.02604 Eigenvalues --- 0.02811 0.03047 0.03183 0.03304 0.04749 Eigenvalues --- 0.05815 0.05903 0.06104 0.06132 0.07107 Eigenvalues --- 0.07231 0.07372 0.08415 0.12328 0.13012 Eigenvalues --- 0.13523 0.16893 0.30347 0.35192 0.35872 Eigenvalues --- 0.37585 0.38058 0.38202 0.38243 0.38501 Eigenvalues --- 0.38749 0.38892 0.38908 0.38937 0.40986 Eigenvalues --- 0.46374 0.554571000.000001000.000001000.00000 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 0.22848 -0.00192 -0.00362 -0.22848 0.00000 R6 R7 R8 R9 R10 1 0.55540 0.00192 0.00362 -0.22848 0.00362 R11 R12 R13 R14 R15 1 0.00192 0.22848 0.00000 -0.00362 -0.00192 R16 A1 A2 A3 A4 1 -0.55540 -0.02890 -0.02976 0.00764 0.00000 A5 A6 A7 A8 A9 1 -0.00895 0.00895 -0.10317 0.02890 0.02976 A10 A11 A12 A13 A14 1 0.01330 -0.02200 -0.00764 -0.10317 -0.02200 A15 A16 A17 A18 A19 1 0.01330 0.02976 0.02890 -0.00764 0.00000 A20 A21 A22 A23 A24 1 0.00895 -0.00895 -0.02976 -0.02890 0.00764 A25 A26 A27 A28 A29 1 0.10317 -0.01330 0.02200 0.10317 0.02200 A30 D1 D2 D3 D4 1 -0.01330 0.10608 0.10439 -0.01684 -0.01853 D5 D6 D7 D8 D9 1 0.06177 0.10608 -0.01684 0.06008 0.10439 D10 D11 D12 D13 D14 1 -0.01853 0.00000 0.00378 -0.00705 0.00705 D15 D16 D17 D18 D19 1 0.01083 0.00000 -0.00378 0.00000 -0.01083 D20 D21 D22 D23 D24 1 -0.06177 -0.06008 0.01684 0.01853 -0.10608 D25 D26 D27 D28 D29 1 -0.10439 0.01684 -0.10608 0.01853 -0.10439 D30 D31 D32 D33 D34 1 0.06177 0.06008 0.00000 0.00378 -0.00705 D35 D36 D37 D38 D39 1 0.00705 0.01083 0.00000 -0.00378 0.00000 D40 D41 D42 1 -0.01083 -0.06177 -0.06008 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06598 0.22848 0.00000 -0.20821 2 R2 0.00416 -0.00192 0.00000 -0.04402 3 R3 0.00346 -0.00362 0.00000 -0.02096 4 R4 -0.06598 -0.22848 0.00000 0.01292 5 R5 0.00000 0.00000 0.00000 0.01689 6 R6 0.57080 0.55540 0.00716 0.01765 7 R7 -0.00416 0.00192 0.00000 0.02260 8 R8 -0.00346 0.00362 -0.01120 0.02451 9 R9 -0.06598 -0.22848 0.00000 0.02473 10 R10 -0.00346 0.00362 0.00000 0.02604 11 R11 -0.00416 0.00192 0.00000 0.02811 12 R12 0.06598 0.22848 0.00000 0.03047 13 R13 0.00000 0.00000 0.00000 0.03183 14 R14 0.00346 -0.00362 0.00000 0.03304 15 R15 0.00416 -0.00192 -0.03062 0.04749 16 R16 -0.57080 -0.55540 0.00000 0.05815 17 A1 -0.03198 -0.02890 0.00000 0.05903 18 A2 -0.02066 -0.02976 0.00237 0.06104 19 A3 -0.02009 0.00764 0.00000 0.06132 20 A4 0.00000 0.00000 0.00000 0.07107 21 A5 -0.01371 -0.00895 -0.01472 0.07231 22 A6 0.01371 0.00895 0.00000 0.07372 23 A7 -0.10810 -0.10317 0.02798 0.08415 24 A8 0.03198 0.02890 0.00000 0.12328 25 A9 0.02066 0.02976 0.00000 0.13012 26 A10 -0.03850 0.01330 0.00000 0.13523 27 A11 -0.01512 -0.02200 -0.01381 0.16893 28 A12 0.02009 -0.00764 0.00000 0.30347 29 A13 -0.10810 -0.10317 0.02712 0.35192 30 A14 -0.01512 -0.02200 0.00000 0.35872 31 A15 -0.03850 0.01330 0.00000 0.37585 32 A16 0.02066 0.02976 0.00000 0.38058 33 A17 0.03198 0.02890 0.00000 0.38202 34 A18 0.02009 -0.00764 0.00000 0.38243 35 A19 0.00000 0.00000 -0.00187 0.38501 36 A20 0.01371 0.00895 0.00000 0.38749 37 A21 -0.01371 -0.00895 0.00000 0.38892 38 A22 -0.02066 -0.02976 -0.00116 0.38908 39 A23 -0.03198 -0.02890 0.00000 0.38937 40 A24 -0.02009 0.00764 0.00000 0.40986 41 A25 0.10810 0.10317 -0.00152 0.46374 42 A26 0.03850 -0.01330 0.07884 0.55457 43 A27 0.01512 0.02200 0.000001000.00000 44 A28 0.10810 0.10317 0.000001000.00000 45 A29 0.01512 0.02200 0.000001000.00000 46 A30 0.03850 -0.01330 0.000001000.00000 47 D1 0.17290 0.10608 0.000001000.00000 48 D2 0.17031 0.10439 0.000001000.00000 49 D3 -0.01020 -0.01684 0.000001000.00000 50 D4 -0.01278 -0.01853 0.000001000.00000 51 D5 0.06472 0.06177 0.000001000.00000 52 D6 0.17290 0.10608 0.000001000.00000 53 D7 -0.01020 -0.01684 0.000001000.00000 54 D8 0.06214 0.06008 0.000001000.00000 55 D9 0.17031 0.10439 0.000001000.00000 56 D10 -0.01278 -0.01853 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00573 0.00378 0.000001000.00000 59 D13 -0.00100 -0.00705 0.000001000.00000 60 D14 0.00100 0.00705 0.000001000.00000 61 D15 -0.00474 0.01083 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00573 -0.00378 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00474 -0.01083 0.000001000.00000 66 D20 -0.06472 -0.06177 0.000001000.00000 67 D21 -0.06214 -0.06008 0.000001000.00000 68 D22 0.01020 0.01684 0.000001000.00000 69 D23 0.01278 0.01853 0.000001000.00000 70 D24 -0.17290 -0.10608 0.000001000.00000 71 D25 -0.17031 -0.10439 0.000001000.00000 72 D26 0.01020 0.01684 0.000001000.00000 73 D27 -0.17290 -0.10608 0.000001000.00000 74 D28 0.01278 0.01853 0.000001000.00000 75 D29 -0.17031 -0.10439 0.000001000.00000 76 D30 0.06472 0.06177 0.000001000.00000 77 D31 0.06214 0.06008 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00573 0.00378 0.000001000.00000 80 D34 -0.00100 -0.00705 0.000001000.00000 81 D35 0.00100 0.00705 0.000001000.00000 82 D36 -0.00474 0.01083 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00573 -0.00378 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00474 -0.01083 0.000001000.00000 87 D41 -0.06472 -0.06177 0.000001000.00000 88 D42 -0.06214 -0.06008 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.40180621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.04484742 RMS(Int)= 0.00125508 Iteration 2 RMS(Cart)= 0.00182199 RMS(Int)= 0.00038331 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00038330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62196 -0.01485 0.00000 -0.01008 -0.01014 2.61182 R2 2.03027 -0.00091 0.00000 -0.00167 -0.00167 2.02860 R3 2.03168 -0.00096 0.00000 -0.00060 -0.00496 2.02672 R4 2.62196 -0.01485 0.00000 -0.01008 -0.01014 2.61182 R5 2.03951 -0.00825 0.00000 0.00029 0.00029 2.03980 R6 4.31497 0.02165 0.00000 -0.05558 -0.05405 4.26092 R7 2.03027 -0.00091 0.00000 -0.00167 -0.00167 2.02860 R8 2.03168 -0.00096 0.00000 -0.00060 -0.00496 2.02672 R9 2.62196 -0.01485 0.00000 -0.00845 -0.01014 2.61182 R10 2.03168 -0.00096 0.00000 -0.00080 -0.00496 2.02672 R11 2.03027 -0.00091 0.00000 -0.00160 -0.00167 2.02860 R12 2.62196 -0.01485 0.00000 -0.00845 -0.01014 2.61182 R13 2.03951 -0.00825 0.00000 0.00119 0.00029 2.03980 R14 2.03168 -0.00096 0.00000 -0.00080 -0.00496 2.02672 R15 2.03027 -0.00091 0.00000 -0.00160 -0.00167 2.02860 R16 4.31497 0.02165 0.00000 -0.05558 -0.05405 4.26092 A1 2.11646 -0.00174 0.00000 -0.00109 -0.00101 2.11544 A2 2.06681 -0.00084 0.00000 0.00057 -0.00028 2.06653 A3 2.01124 0.00248 0.00000 0.00605 0.00831 2.01955 A4 2.06137 0.01716 0.00000 0.01243 0.01209 2.07346 A5 2.08826 -0.00995 0.00000 -0.01299 -0.01334 2.07492 A6 2.08826 -0.00995 0.00000 -0.01299 -0.01334 2.07492 A7 1.60290 0.01386 0.00000 0.04590 0.04611 1.64901 A8 2.11646 -0.00174 0.00000 -0.00109 -0.00101 2.11544 A9 2.06681 -0.00084 0.00000 0.00057 -0.00028 2.06653 A10 1.75436 0.00262 0.00000 -0.01444 -0.01424 1.74012 A11 1.75312 -0.01710 0.00000 -0.04594 -0.05042 1.70270 A12 2.01124 0.00248 0.00000 0.00605 0.00831 2.01955 A13 1.60290 0.01386 0.00000 0.05097 0.04611 1.64901 A14 1.75312 -0.01710 0.00000 -0.05081 -0.05042 1.70270 A15 1.75436 0.00262 0.00000 -0.01421 -0.01424 1.74012 A16 2.06681 -0.00084 0.00000 0.00161 -0.00028 2.06653 A17 2.11646 -0.00174 0.00000 -0.00268 -0.00101 2.11544 A18 2.01124 0.00248 0.00000 0.00631 0.00831 2.01955 A19 2.06137 0.01716 0.00000 0.00716 0.01209 2.07346 A20 2.08826 -0.00995 0.00000 -0.01100 -0.01334 2.07492 A21 2.08826 -0.00995 0.00000 -0.01100 -0.01334 2.07492 A22 2.06681 -0.00084 0.00000 0.00161 -0.00028 2.06653 A23 2.11646 -0.00174 0.00000 -0.00268 -0.00101 2.11544 A24 2.01124 0.00248 0.00000 0.00631 0.00831 2.01955 A25 1.60290 0.01386 0.00000 0.04590 0.04611 1.64901 A26 1.75436 0.00262 0.00000 -0.01444 -0.01424 1.74012 A27 1.75312 -0.01710 0.00000 -0.04594 -0.05042 1.70270 A28 1.60290 0.01386 0.00000 0.05097 0.04611 1.64901 A29 1.75312 -0.01710 0.00000 -0.05081 -0.05042 1.70270 A30 1.75436 0.00262 0.00000 -0.01421 -0.01424 1.74012 D1 -2.95986 -0.01267 0.00000 -0.06675 -0.06701 -3.02688 D2 0.50143 -0.00152 0.00000 -0.01805 -0.01813 0.48330 D3 -0.27913 -0.01225 0.00000 -0.05166 -0.04734 -0.32648 D4 -3.10103 -0.00111 0.00000 -0.00296 0.00154 -3.09949 D5 -1.51721 0.02422 0.00000 0.07848 0.07933 -1.43788 D6 2.95986 0.01267 0.00000 0.06675 0.06701 3.02688 D7 0.27913 0.01225 0.00000 0.05166 0.04734 0.32648 D8 1.30468 0.01307 0.00000 0.02978 0.03044 1.33513 D9 -0.50143 0.00152 0.00000 0.01805 0.01813 -0.48330 D10 3.10103 0.00111 0.00000 0.00296 -0.00154 3.09949 D11 0.00000 0.00000 0.00000 -0.00243 0.00000 0.00000 D12 2.08302 -0.00008 0.00000 0.00378 0.00184 2.08486 D13 -2.13422 -0.00194 0.00000 -0.00969 -0.00778 -2.14200 D14 2.13422 0.00194 0.00000 0.00522 0.00778 2.14200 D15 -2.06594 0.00186 0.00000 0.01143 0.00962 -2.05633 D16 0.00000 0.00000 0.00000 -0.00204 0.00000 0.00000 D17 -2.08302 0.00008 0.00000 -0.00709 -0.00184 -2.08486 D18 0.00000 0.00000 0.00000 -0.00088 0.00000 0.00000 D19 2.06594 -0.00186 0.00000 -0.01435 -0.00962 2.05633 D20 1.51721 -0.02422 0.00000 -0.08468 -0.07933 1.43788 D21 -1.30468 -0.01307 0.00000 -0.03190 -0.03044 -1.33513 D22 -0.27913 -0.01225 0.00000 -0.05528 -0.04734 -0.32648 D23 -3.10103 -0.00111 0.00000 -0.00250 0.00154 -3.09949 D24 -2.95986 -0.01267 0.00000 -0.06976 -0.06701 -3.02688 D25 0.50143 -0.00152 0.00000 -0.01697 -0.01813 0.48330 D26 0.27913 0.01225 0.00000 0.05528 0.04734 0.32648 D27 2.95986 0.01267 0.00000 0.06976 0.06701 3.02688 D28 3.10103 0.00111 0.00000 0.00250 -0.00154 3.09949 D29 -0.50143 0.00152 0.00000 0.01697 0.01813 -0.48330 D30 1.51721 -0.02422 0.00000 -0.07848 -0.07933 1.43788 D31 -1.30468 -0.01307 0.00000 -0.02978 -0.03044 -1.33513 D32 0.00000 0.00000 0.00000 0.00243 0.00000 0.00000 D33 -2.08302 0.00008 0.00000 -0.00378 -0.00184 -2.08486 D34 2.13422 0.00194 0.00000 0.00969 0.00778 2.14200 D35 -2.13422 -0.00194 0.00000 -0.00522 -0.00778 -2.14200 D36 2.06594 -0.00186 0.00000 -0.01143 -0.00962 2.05633 D37 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 D38 2.08302 -0.00008 0.00000 0.00709 0.00184 2.08486 D39 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 D40 -2.06594 0.00186 0.00000 0.01435 0.00962 -2.05633 D41 -1.51721 0.02422 0.00000 0.08468 0.07933 -1.43788 D42 1.30468 0.01307 0.00000 0.03190 0.03044 1.33513 Item Value Threshold Converged? Maximum Force 0.024218 0.000450 NO RMS Force 0.010263 0.000300 NO Maximum Displacement 0.187105 0.001800 NO RMS Displacement 0.044466 0.001200 NO Predicted change in Energy=-1.614564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997595 0.480390 2.364793 2 6 0 -1.635011 0.691371 2.460139 3 6 0 -0.853246 0.513158 1.334386 4 6 0 -0.702583 -1.723487 1.576798 5 6 0 -1.469917 -1.759510 2.725770 6 6 0 -2.846932 -1.756255 2.607205 7 1 0 -3.654155 0.707235 3.183237 8 1 0 -1.167344 0.647481 3.431993 9 1 0 -1.026207 -1.447743 3.659077 10 1 0 -3.278436 -2.029722 1.664199 11 1 0 -3.479317 -1.888300 3.464547 12 1 0 -3.447949 0.486757 1.391458 13 1 0 0.190047 0.765979 1.336013 14 1 0 -1.331952 0.519092 0.374674 15 1 0 -1.162439 -1.997387 0.647415 16 1 0 0.364885 -1.829557 1.617323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382114 0.000000 3 C 2.379296 1.382114 0.000000 4 C 3.277970 2.735188 2.254782 0.000000 5 C 2.735188 2.470756 2.735188 1.382114 0.000000 6 C 2.254782 2.735188 3.277970 2.379296 1.382114 7 H 1.073490 2.144775 3.361697 4.147389 3.326410 8 H 2.125242 1.079416 2.125242 3.046184 2.526639 9 H 3.046184 2.526639 3.046184 2.125242 1.079416 10 H 2.621139 3.276998 3.529386 2.595465 2.114400 11 H 2.655599 3.326410 4.147389 3.361697 2.144775 12 H 1.072493 2.114400 2.595465 3.529386 3.276998 13 H 3.361697 2.144775 1.073490 2.655599 3.326410 14 H 2.595465 2.114400 1.072493 2.621139 3.276998 15 H 3.529386 3.276998 2.621139 1.072493 2.114400 16 H 4.147389 3.326410 2.655599 1.073490 2.144775 6 7 8 9 10 6 C 0.000000 7 H 2.655599 0.000000 8 H 3.046184 2.499936 0.000000 9 H 2.125242 3.431685 2.112215 0.000000 10 H 1.072493 3.152710 3.840472 3.064437 0.000000 11 H 1.073490 2.616583 3.431685 2.499936 1.817032 12 H 2.621139 1.817032 3.064437 3.840472 2.536886 13 H 4.147389 4.265392 2.499936 3.431685 4.466993 14 H 3.529386 3.649116 3.064437 3.840472 3.456607 15 H 2.595465 4.466993 3.840472 3.064437 2.347837 16 H 3.361697 5.004006 3.431685 2.499936 3.649116 11 12 13 14 15 11 H 0.000000 12 H 3.152710 0.000000 13 H 5.004006 3.649116 0.000000 14 H 4.466993 2.347837 1.817032 0.000000 15 H 3.649116 3.456607 3.152710 2.536886 0.000000 16 H 4.265392 4.466993 2.616583 3.152710 1.817032 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 -1.189648 1.127391 -0.207156 2 6 0 0.000000 1.235378 0.488053 3 6 0 1.189648 1.127391 -0.207156 4 6 0 1.189648 -1.127391 -0.207156 5 6 0 0.000000 -1.235378 0.488053 6 6 0 -1.189648 -1.127391 -0.207156 7 1 0 -2.132696 1.308292 0.272755 8 1 0 0.000000 1.056107 1.552478 9 1 0 0.000000 -1.056107 1.552478 10 1 0 -1.173918 -1.268443 -1.270217 11 1 0 -2.132696 -1.308292 0.272755 12 1 0 -1.173918 1.268443 -1.270217 13 1 0 2.132696 1.308292 0.272755 14 1 0 1.173918 1.268443 -1.270217 15 1 0 1.173918 -1.268443 -1.270217 16 1 0 2.132696 -1.308292 0.272755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425919 3.8084275 2.4641251 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 229.9181889186 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 (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (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) = -231.576640939 A.U. after 10 cycles Convg = 0.7693D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009057840 -0.003285332 0.010854499 2 6 -0.011589985 0.026263385 -0.023284358 3 6 0.002897982 -0.003379462 0.013814447 4 6 0.002225632 0.006601820 0.012732657 5 6 -0.007670389 -0.031924479 -0.016977846 6 6 0.008385490 0.006695949 0.009772708 7 1 0.000821982 -0.004442012 0.001306738 8 1 -0.002403651 0.013410830 -0.004575685 9 1 -0.000538660 -0.014275647 -0.001574971 10 1 -0.001555545 -0.000540049 -0.000493004 11 1 0.000207019 0.004687341 0.000317281 12 1 -0.001606162 0.000211381 -0.000574446 13 1 0.000616990 -0.004445145 0.001405241 14 1 0.000549406 0.000244320 -0.001610244 15 1 0.000600023 -0.000507110 -0.001528803 16 1 0.000002027 0.004684209 0.000415784 ------------------------------------------------------------------- Cartesian Forces: Max 0.031924479 RMS 0.009229196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016518469 RMS 0.006658064 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 --- -0.20807 -0.04350 -0.02088 0.01291 0.01683 Eigenvalues --- 0.01808 0.02257 0.02348 0.02462 0.02597 Eigenvalues --- 0.02806 0.03018 0.03168 0.03267 0.04618 Eigenvalues --- 0.05794 0.05895 0.06101 0.06125 0.07071 Eigenvalues --- 0.07312 0.07321 0.08740 0.12121 0.12847 Eigenvalues --- 0.13426 0.16456 0.30237 0.34491 0.35868 Eigenvalues --- 0.37533 0.38056 0.38201 0.38242 0.38491 Eigenvalues --- 0.38746 0.38887 0.38906 0.38935 0.40928 Eigenvalues --- 0.46067 0.518541000.000001000.000001000.00000 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 0.22847 -0.00192 -0.00362 -0.22847 0.00000 R6 R7 R8 R9 R10 1 0.55895 0.00192 0.00362 -0.22847 0.00362 R11 R12 R13 R14 R15 1 0.00192 0.22847 0.00000 -0.00362 -0.00192 R16 A1 A2 A3 A4 1 -0.55895 -0.02858 -0.02778 0.00781 0.00000 A5 A6 A7 A8 A9 1 -0.00827 0.00827 -0.10048 0.02858 0.02778 A10 A11 A12 A13 A14 1 0.01019 -0.02126 -0.00781 -0.10048 -0.02126 A15 A16 A17 A18 A19 1 0.01019 0.02778 0.02858 -0.00781 0.00000 A20 A21 A22 A23 A24 1 0.00827 -0.00827 -0.02778 -0.02858 0.00781 A25 A26 A27 A28 A29 1 0.10048 -0.01019 0.02126 0.10048 0.02126 A30 D1 D2 D3 D4 1 -0.01019 0.10483 0.10307 -0.01735 -0.01911 D5 D6 D7 D8 D9 1 0.05890 0.10483 -0.01735 0.05713 0.10307 D10 D11 D12 D13 D14 1 -0.01911 0.00000 0.00514 -0.00615 0.00615 D15 D16 D17 D18 D19 1 0.01129 0.00000 -0.00514 0.00000 -0.01129 D20 D21 D22 D23 D24 1 -0.05890 -0.05713 0.01735 0.01911 -0.10483 D25 D26 D27 D28 D29 1 -0.10307 0.01735 -0.10483 0.01911 -0.10307 D30 D31 D32 D33 D34 1 0.05890 0.05713 0.00000 0.00514 -0.00615 D35 D36 D37 D38 D39 1 0.00615 0.01129 0.00000 -0.00514 0.00000 D40 D41 D42 1 -0.01129 -0.05890 -0.05713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06594 0.22847 0.00000 -0.20807 2 R2 0.00416 -0.00192 0.00000 -0.04350 3 R3 0.00346 -0.00362 0.00000 -0.02088 4 R4 -0.06594 -0.22847 0.00000 0.01291 5 R5 0.00000 0.00000 0.00000 0.01683 6 R6 0.57230 0.55895 0.00561 0.01808 7 R7 -0.00416 0.00192 0.00000 0.02257 8 R8 -0.00346 0.00362 -0.01336 0.02348 9 R9 -0.06594 -0.22847 0.00000 0.02462 10 R10 -0.00346 0.00362 0.00000 0.02597 11 R11 -0.00416 0.00192 0.00000 0.02806 12 R12 0.06594 0.22847 0.00000 0.03018 13 R13 0.00000 0.00000 0.00000 0.03168 14 R14 0.00346 -0.00362 0.00000 0.03267 15 R15 0.00416 -0.00192 -0.02499 0.04618 16 R16 -0.57230 -0.55895 0.00000 0.05794 17 A1 -0.03311 -0.02858 0.00000 0.05895 18 A2 -0.01864 -0.02778 0.00149 0.06101 19 A3 -0.01819 0.00781 0.00000 0.06125 20 A4 0.00000 0.00000 0.00000 0.07071 21 A5 -0.01310 -0.00827 0.00949 0.07312 22 A6 0.01310 0.00827 -0.00001 0.07321 23 A7 -0.10792 -0.10048 0.02255 0.08740 24 A8 0.03311 0.02858 0.00000 0.12121 25 A9 0.01864 0.02778 0.00000 0.12847 26 A10 -0.03968 0.01019 0.00000 0.13426 27 A11 -0.01424 -0.02126 -0.00900 0.16456 28 A12 0.01819 -0.00781 0.00000 0.30237 29 A13 -0.10792 -0.10048 0.02012 0.34491 30 A14 -0.01424 -0.02126 0.00000 0.35868 31 A15 -0.03968 0.01019 0.00000 0.37533 32 A16 0.01864 0.02778 0.00000 0.38056 33 A17 0.03311 0.02858 0.00000 0.38201 34 A18 0.01819 -0.00781 0.00000 0.38242 35 A19 0.00000 0.00000 0.00140 0.38491 36 A20 0.01310 0.00827 0.00000 0.38746 37 A21 -0.01310 -0.00827 0.00000 0.38887 38 A22 -0.01864 -0.02778 0.00104 0.38906 39 A23 -0.03311 -0.02858 0.00000 0.38935 40 A24 -0.01819 0.00781 0.00000 0.40928 41 A25 0.10792 0.10048 0.00887 0.46067 42 A26 0.03968 -0.01019 -0.04357 0.51854 43 A27 0.01424 0.02126 0.000001000.00000 44 A28 0.10792 0.10048 0.000001000.00000 45 A29 0.01424 0.02126 0.000001000.00000 46 A30 0.03968 -0.01019 0.000001000.00000 47 D1 0.17239 0.10483 0.000001000.00000 48 D2 0.16960 0.10307 0.000001000.00000 49 D3 -0.01081 -0.01735 0.000001000.00000 50 D4 -0.01360 -0.01911 0.000001000.00000 51 D5 0.06326 0.05890 0.000001000.00000 52 D6 0.17239 0.10483 0.000001000.00000 53 D7 -0.01081 -0.01735 0.000001000.00000 54 D8 0.06047 0.05713 0.000001000.00000 55 D9 0.16960 0.10307 0.000001000.00000 56 D10 -0.01360 -0.01911 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00451 0.00514 0.000001000.00000 59 D13 0.00117 -0.00615 0.000001000.00000 60 D14 -0.00117 0.00615 0.000001000.00000 61 D15 -0.00568 0.01129 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00451 -0.00514 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00568 -0.01129 0.000001000.00000 66 D20 -0.06326 -0.05890 0.000001000.00000 67 D21 -0.06047 -0.05713 0.000001000.00000 68 D22 0.01081 0.01735 0.000001000.00000 69 D23 0.01360 0.01911 0.000001000.00000 70 D24 -0.17239 -0.10483 0.000001000.00000 71 D25 -0.16960 -0.10307 0.000001000.00000 72 D26 0.01081 0.01735 0.000001000.00000 73 D27 -0.17239 -0.10483 0.000001000.00000 74 D28 0.01360 0.01911 0.000001000.00000 75 D29 -0.16960 -0.10307 0.000001000.00000 76 D30 0.06326 0.05890 0.000001000.00000 77 D31 0.06047 0.05713 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00451 0.00514 0.000001000.00000 80 D34 0.00117 -0.00615 0.000001000.00000 81 D35 -0.00117 0.00615 0.000001000.00000 82 D36 -0.00568 0.01129 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00451 -0.00514 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00568 -0.01129 0.000001000.00000 87 D41 -0.06326 -0.05890 0.000001000.00000 88 D42 -0.06047 -0.05713 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.35041593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.04428809 RMS(Int)= 0.00127376 Iteration 2 RMS(Cart)= 0.00180917 RMS(Int)= 0.00040934 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00040933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 -0.00684 0.00000 0.00079 0.00103 2.61285 R2 2.02860 -0.00045 0.00000 -0.00072 -0.00072 2.02789 R3 2.02672 0.00120 0.00000 0.00209 0.02214 2.04885 R4 2.61182 -0.00684 0.00000 0.00079 0.00103 2.61285 R5 2.03980 -0.00571 0.00000 0.00166 0.00166 2.04147 R6 4.26092 0.01239 0.00000 -0.05571 -0.06296 4.19796 R7 2.02860 -0.00045 0.00000 -0.00072 -0.00072 2.02789 R8 2.02672 0.00120 0.00000 0.00209 0.02214 2.04885 R9 2.61182 -0.00684 0.00000 -0.00708 0.00103 2.61285 R10 2.02672 0.00120 0.00000 0.00301 0.02214 2.04885 R11 2.02860 -0.00045 0.00000 -0.00103 -0.00072 2.02789 R12 2.61182 -0.00684 0.00000 -0.00708 0.00103 2.61285 R13 2.03980 -0.00571 0.00000 -0.00237 0.00166 2.04147 R14 2.02672 0.00120 0.00000 0.00301 0.02214 2.04885 R15 2.02860 -0.00045 0.00000 -0.00103 -0.00072 2.02789 R16 4.26092 0.01239 0.00000 -0.05571 -0.06296 4.19796 A1 2.11544 -0.00128 0.00000 -0.00683 -0.00682 2.10862 A2 2.06653 0.00013 0.00000 0.00543 0.01265 2.07918 A3 2.01955 0.00098 0.00000 0.00160 -0.01245 2.00711 A4 2.07346 0.01125 0.00000 0.00114 0.00003 2.07349 A5 2.07492 -0.00655 0.00000 -0.00815 -0.00811 2.06681 A6 2.07492 -0.00655 0.00000 -0.00815 -0.00811 2.06681 A7 1.64901 0.00862 0.00000 0.05680 0.05202 1.70102 A8 2.11544 -0.00128 0.00000 -0.00684 -0.00682 2.10862 A9 2.06653 0.00013 0.00000 0.00543 0.01265 2.07918 A10 1.74012 0.00230 0.00000 -0.00671 -0.00641 1.73371 A11 1.70270 -0.01105 0.00000 -0.05312 -0.03232 1.67038 A12 2.01955 0.00098 0.00000 0.00160 -0.01245 2.00711 A13 1.64901 0.00862 0.00000 0.03288 0.05202 1.70102 A14 1.70270 -0.01105 0.00000 -0.03071 -0.03232 1.67038 A15 1.74012 0.00230 0.00000 -0.00727 -0.00641 1.73371 A16 2.06653 0.00013 0.00000 0.00054 0.01265 2.07918 A17 2.11544 -0.00128 0.00000 0.00021 -0.00682 2.10862 A18 2.01955 0.00098 0.00000 0.00076 -0.01245 2.00711 A19 2.07346 0.01125 0.00000 0.02647 0.00003 2.07349 A20 2.07492 -0.00655 0.00000 -0.01737 -0.00811 2.06681 A21 2.07492 -0.00655 0.00000 -0.01737 -0.00811 2.06681 A22 2.06653 0.00013 0.00000 0.00054 0.01265 2.07918 A23 2.11544 -0.00128 0.00000 0.00021 -0.00682 2.10862 A24 2.01955 0.00098 0.00000 0.00076 -0.01245 2.00711 A25 1.64901 0.00862 0.00000 0.05680 0.05202 1.70102 A26 1.74012 0.00230 0.00000 -0.00671 -0.00641 1.73371 A27 1.70270 -0.01105 0.00000 -0.05312 -0.03232 1.67038 A28 1.64901 0.00862 0.00000 0.03288 0.05202 1.70102 A29 1.70270 -0.01105 0.00000 -0.03071 -0.03232 1.67038 A30 1.74012 0.00230 0.00000 -0.00727 -0.00641 1.73371 D1 -3.02688 -0.00852 0.00000 -0.06597 -0.06611 -3.09298 D2 0.48330 -0.00163 0.00000 -0.01948 -0.01954 0.46375 D3 -0.32648 -0.00869 0.00000 -0.06497 -0.08573 -0.41221 D4 -3.09949 -0.00180 0.00000 -0.01849 -0.03917 -3.13866 D5 -1.43788 0.01652 0.00000 0.09298 0.09041 -1.34748 D6 3.02688 0.00852 0.00000 0.06597 0.06611 3.09298 D7 0.32648 0.00869 0.00000 0.06497 0.08573 0.41221 D8 1.33513 0.00962 0.00000 0.04650 0.04385 1.37897 D9 -0.48330 0.00163 0.00000 0.01948 0.01954 -0.46375 D10 3.09949 0.00180 0.00000 0.01849 0.03917 3.13866 D11 0.00000 0.00000 0.00000 0.01034 0.00000 0.00000 D12 2.08486 0.00001 0.00000 0.01229 0.01701 2.10186 D13 -2.14200 -0.00133 0.00000 0.00326 -0.00531 -2.14731 D14 2.14200 0.00133 0.00000 0.01631 0.00531 2.14731 D15 -2.05633 0.00133 0.00000 0.01826 0.02232 -2.03401 D16 0.00000 0.00000 0.00000 0.00923 0.00000 0.00000 D17 -2.08486 -0.00001 0.00000 0.00238 -0.01701 -2.10186 D18 0.00000 0.00000 0.00000 0.00433 0.00000 0.00000 D19 2.05633 -0.00133 0.00000 -0.00470 -0.02232 2.03401 D20 1.43788 -0.01652 0.00000 -0.06518 -0.09041 1.34748 D21 -1.33513 -0.00962 0.00000 -0.03703 -0.04385 -1.37897 D22 -0.32648 -0.00869 0.00000 -0.04853 -0.08573 -0.41221 D23 -3.09949 -0.00180 0.00000 -0.02039 -0.03917 -3.13866 D24 -3.02688 -0.00852 0.00000 -0.05260 -0.06611 -3.09298 D25 0.48330 -0.00163 0.00000 -0.02446 -0.01954 0.46375 D26 0.32648 0.00869 0.00000 0.04853 0.08573 0.41221 D27 3.02688 0.00852 0.00000 0.05260 0.06611 3.09298 D28 3.09949 0.00180 0.00000 0.02039 0.03917 3.13866 D29 -0.48330 0.00163 0.00000 0.02446 0.01954 -0.46375 D30 1.43788 -0.01652 0.00000 -0.09298 -0.09041 1.34748 D31 -1.33513 -0.00962 0.00000 -0.04650 -0.04385 -1.37897 D32 0.00000 0.00000 0.00000 -0.01034 0.00000 0.00000 D33 -2.08486 -0.00001 0.00000 -0.01229 -0.01701 -2.10186 D34 2.14200 0.00133 0.00000 -0.00326 0.00531 2.14731 D35 -2.14200 -0.00133 0.00000 -0.01631 -0.00531 -2.14731 D36 2.05633 -0.00133 0.00000 -0.01826 -0.02232 2.03401 D37 0.00000 0.00000 0.00000 -0.00923 0.00000 0.00000 D38 2.08486 0.00001 0.00000 -0.00238 0.01701 2.10186 D39 0.00000 0.00000 0.00000 -0.00433 0.00000 0.00000 D40 -2.05633 0.00133 0.00000 0.00470 0.02232 -2.03401 D41 -1.43788 0.01652 0.00000 0.06518 0.09041 -1.34748 D42 1.33513 0.00962 0.00000 0.03703 0.04385 1.37897 Item Value Threshold Converged? Maximum Force 0.016518 0.000450 NO RMS Force 0.006658 0.000300 NO Maximum Displacement 0.228431 0.001800 NO RMS Displacement 0.046535 0.001200 NO Predicted change in Energy=-1.139412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993138 0.464969 2.374688 2 6 0 -1.641192 0.745099 2.448986 3 6 0 -0.847923 0.497750 1.343864 4 6 0 -0.699486 -1.705846 1.582694 5 6 0 -1.468760 -1.814714 2.726423 6 6 0 -2.844701 -1.738627 2.613518 7 1 0 -3.646257 0.685569 3.197085 8 1 0 -1.173698 0.768361 3.422613 9 1 0 -1.016346 -1.567593 3.675788 10 1 0 -3.310643 -1.981468 1.665134 11 1 0 -3.474561 -1.863328 3.473340 12 1 0 -3.473485 0.435979 1.403127 13 1 0 0.196462 0.744290 1.350573 14 1 0 -1.305635 0.469107 0.361427 15 1 0 -1.142793 -1.948341 0.623434 16 1 0 0.368159 -1.804606 1.626828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382661 0.000000 3 C 2.380257 1.382661 0.000000 4 C 3.255846 2.764851 2.221466 0.000000 5 C 2.764851 2.580571 2.764851 1.382661 0.000000 6 C 2.221466 2.764851 3.255846 2.380257 1.382661 7 H 1.073111 2.140907 3.361604 4.124146 3.348795 8 H 2.121451 1.080297 2.121451 3.119596 2.691472 9 H 3.119596 2.691472 3.119596 2.121451 1.080297 10 H 2.566969 3.291756 3.509235 2.626957 2.132293 11 H 2.619116 3.348795 4.124146 3.361604 2.140907 12 H 1.084207 2.132293 2.626957 3.509235 3.291756 13 H 3.361604 2.140907 1.073111 2.619116 3.348795 14 H 2.626957 2.132293 1.084207 2.566969 3.291756 15 H 3.509235 3.291756 2.566969 1.084207 2.132293 16 H 4.124146 3.348795 2.619116 1.073111 2.140907 6 7 8 9 10 6 C 0.000000 7 H 2.619116 0.000000 8 H 3.119596 2.484203 0.000000 9 H 2.121451 3.496045 2.354897 0.000000 10 H 1.084207 3.093961 3.900874 3.078607 0.000000 11 H 1.073111 2.569566 3.496045 2.484203 1.819459 12 H 2.566969 1.819459 3.078607 3.900874 2.437051 13 H 4.124146 4.263748 2.484203 3.496045 4.452919 14 H 3.509235 3.683250 3.078607 3.900874 3.424183 15 H 2.626957 4.452919 3.900874 3.078607 2.405371 16 H 3.361604 4.978174 3.496045 2.484203 3.683250 11 12 13 14 15 11 H 0.000000 12 H 3.093961 0.000000 13 H 4.978174 3.683250 0.000000 14 H 4.452919 2.405371 1.819459 0.000000 15 H 3.683250 3.424183 3.093961 2.437051 0.000000 16 H 4.263748 4.452919 2.569566 3.093961 1.819459 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 -1.190128 1.110733 -0.202120 2 6 0 0.000000 1.290286 0.478399 3 6 0 1.190128 1.110733 -0.202120 4 6 0 1.190128 -1.110733 -0.202120 5 6 0 0.000000 -1.290286 0.478399 6 6 0 -1.190128 -1.110733 -0.202120 7 1 0 -2.131874 1.284783 0.282016 8 1 0 0.000000 1.177448 1.552787 9 1 0 0.000000 -1.177448 1.552787 10 1 0 -1.202686 -1.218525 -1.280882 11 1 0 -2.131874 -1.284783 0.282016 12 1 0 -1.202686 1.218525 -1.280882 13 1 0 2.131874 1.284783 0.282016 14 1 0 1.202686 1.218525 -1.280882 15 1 0 1.202686 -1.218525 -1.280882 16 1 0 2.131874 -1.284783 0.282016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374638 3.7757586 2.4443985 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 229.2726266417 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 (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (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) = -231.588675659 A.U. after 10 cycles Convg = 0.4944D-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 0.001797767 -0.003020018 0.003497494 2 6 -0.009395719 0.009022783 -0.019266208 3 6 0.001682436 -0.003021780 0.003552913 4 6 0.001215789 0.003905775 0.002802091 5 6 -0.007838921 -0.014088464 -0.016761367 6 6 0.001331119 0.003907538 0.002746673 7 1 0.000496222 -0.002592451 0.001368455 8 1 -0.002367295 0.010339467 -0.004597698 9 1 -0.000909463 -0.011302586 -0.002252091 10 1 0.003582710 0.001168202 0.006331972 11 1 0.000128465 0.002867031 0.000776746 12 1 0.003614604 0.000694721 0.006383289 13 1 0.000822696 -0.002587462 0.001211577 14 1 0.002708272 0.000680871 0.006818801 15 1 0.002676378 0.001154353 0.006767485 16 1 0.000454939 0.002872020 0.000619868 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266208 RMS 0.005951059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010297728 RMS 0.004579001 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- -0.20787 -0.04270 -0.02079 0.01290 0.01676 Eigenvalues --- 0.01866 0.02173 0.02252 0.02450 0.02585 Eigenvalues --- 0.02797 0.02991 0.03149 0.03230 0.04190 Eigenvalues --- 0.05762 0.05883 0.06068 0.06115 0.07014 Eigenvalues --- 0.07243 0.07243 0.08730 0.11895 0.12658 Eigenvalues --- 0.13289 0.15983 0.30088 0.33975 0.35863 Eigenvalues --- 0.37486 0.38055 0.38201 0.38239 0.38515 Eigenvalues --- 0.38744 0.38883 0.38925 0.38934 0.40887 Eigenvalues --- 0.45607 0.504321000.000001000.000001000.00000 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 0.22826 -0.00192 -0.00360 -0.22826 0.00000 R6 R7 R8 R9 R10 1 0.56280 0.00192 0.00360 -0.22826 0.00360 R11 R12 R13 R14 R15 1 0.00192 0.22826 0.00000 -0.00360 -0.00192 R16 A1 A2 A3 A4 1 -0.56280 -0.02936 -0.02798 0.00731 0.00000 A5 A6 A7 A8 A9 1 -0.00735 0.00735 -0.09718 0.02936 0.02798 A10 A11 A12 A13 A14 1 0.00650 -0.01987 -0.00731 -0.09718 -0.01987 A15 A16 A17 A18 A19 1 0.00650 0.02798 0.02936 -0.00731 0.00000 A20 A21 A22 A23 A24 1 0.00735 -0.00735 -0.02798 -0.02936 0.00731 A25 A26 A27 A28 A29 1 0.09718 -0.00650 0.01987 0.09718 0.01987 A30 D1 D2 D3 D4 1 -0.00650 0.10307 0.10132 -0.01805 -0.01981 D5 D6 D7 D8 D9 1 0.05604 0.10307 -0.01805 0.05429 0.10132 D10 D11 D12 D13 D14 1 -0.01981 0.00000 0.00581 -0.00512 0.00512 D15 D16 D17 D18 D19 1 0.01093 0.00000 -0.00581 0.00000 -0.01093 D20 D21 D22 D23 D24 1 -0.05604 -0.05429 0.01805 0.01981 -0.10307 D25 D26 D27 D28 D29 1 -0.10132 0.01805 -0.10307 0.01981 -0.10132 D30 D31 D32 D33 D34 1 0.05604 0.05429 0.00000 0.00581 -0.00512 D35 D36 D37 D38 D39 1 0.00512 0.01093 0.00000 -0.00581 0.00000 D40 D41 D42 1 -0.01093 -0.05604 -0.05429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06575 0.22826 0.00000 -0.20787 2 R2 0.00416 -0.00192 0.00000 -0.04270 3 R3 0.00346 -0.00360 0.00000 -0.02079 4 R4 -0.06575 -0.22826 0.00000 0.01290 5 R5 0.00000 0.00000 0.00000 0.01676 6 R6 0.57394 0.56280 0.00126 0.01866 7 R7 -0.00416 0.00192 -0.01437 0.02173 8 R8 -0.00346 0.00360 0.00000 0.02252 9 R9 -0.06575 -0.22826 0.00000 0.02450 10 R10 -0.00346 0.00360 0.00000 0.02585 11 R11 -0.00416 0.00192 0.00000 0.02797 12 R12 0.06575 0.22826 0.00000 0.02991 13 R13 0.00000 0.00000 0.00000 0.03149 14 R14 0.00346 -0.00360 0.00000 0.03230 15 R15 0.00416 -0.00192 -0.01777 0.04190 16 R16 -0.57394 -0.56280 0.00000 0.05762 17 A1 -0.03590 -0.02936 0.00000 0.05883 18 A2 -0.01911 -0.02798 0.00338 0.06068 19 A3 -0.01756 0.00731 0.00000 0.06115 20 A4 0.00000 0.00000 0.00000 0.07014 21 A5 -0.01222 -0.00735 0.00271 0.07243 22 A6 0.01222 0.00735 -0.00016 0.07243 23 A7 -0.10747 -0.09718 0.01339 0.08730 24 A8 0.03590 0.02936 0.00000 0.11895 25 A9 0.01911 0.02798 0.00000 0.12658 26 A10 -0.04128 0.00650 0.00000 0.13289 27 A11 -0.01245 -0.01987 -0.00007 0.15983 28 A12 0.01756 -0.00731 0.00000 0.30088 29 A13 -0.10747 -0.09718 0.01071 0.33975 30 A14 -0.01245 -0.01987 0.00000 0.35863 31 A15 -0.04128 0.00650 0.00000 0.37486 32 A16 0.01911 0.02798 0.00000 0.38055 33 A17 0.03590 0.02936 0.00000 0.38201 34 A18 0.01756 -0.00731 0.00000 0.38239 35 A19 0.00000 0.00000 -0.01159 0.38515 36 A20 0.01222 0.00735 0.00000 0.38744 37 A21 -0.01222 -0.00735 0.00000 0.38883 38 A22 -0.01911 -0.02798 -0.00908 0.38925 39 A23 -0.03590 -0.02936 0.00000 0.38934 40 A24 -0.01756 0.00731 0.00000 0.40887 41 A25 0.10747 0.09718 0.00891 0.45607 42 A26 0.04128 -0.00650 -0.02669 0.50432 43 A27 0.01245 0.01987 0.000001000.00000 44 A28 0.10747 0.09718 0.000001000.00000 45 A29 0.01245 0.01987 0.000001000.00000 46 A30 0.04128 -0.00650 0.000001000.00000 47 D1 0.17126 0.10307 0.000001000.00000 48 D2 0.16835 0.10132 0.000001000.00000 49 D3 -0.01166 -0.01805 0.000001000.00000 50 D4 -0.01457 -0.01981 0.000001000.00000 51 D5 0.06198 0.05604 0.000001000.00000 52 D6 0.17126 0.10307 0.000001000.00000 53 D7 -0.01166 -0.01805 0.000001000.00000 54 D8 0.05906 0.05429 0.000001000.00000 55 D9 0.16835 0.10132 0.000001000.00000 56 D10 -0.01457 -0.01981 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00372 0.00581 0.000001000.00000 59 D13 0.00349 -0.00512 0.000001000.00000 60 D14 -0.00349 0.00512 0.000001000.00000 61 D15 -0.00721 0.01093 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00372 -0.00581 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00721 -0.01093 0.000001000.00000 66 D20 -0.06198 -0.05604 0.000001000.00000 67 D21 -0.05906 -0.05429 0.000001000.00000 68 D22 0.01166 0.01805 0.000001000.00000 69 D23 0.01457 0.01981 0.000001000.00000 70 D24 -0.17126 -0.10307 0.000001000.00000 71 D25 -0.16835 -0.10132 0.000001000.00000 72 D26 0.01166 0.01805 0.000001000.00000 73 D27 -0.17126 -0.10307 0.000001000.00000 74 D28 0.01457 0.01981 0.000001000.00000 75 D29 -0.16835 -0.10132 0.000001000.00000 76 D30 0.06198 0.05604 0.000001000.00000 77 D31 0.05906 0.05429 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00372 0.00581 0.000001000.00000 80 D34 0.00349 -0.00512 0.000001000.00000 81 D35 -0.00349 0.00512 0.000001000.00000 82 D36 -0.00721 0.01093 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00372 -0.00581 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00721 -0.01093 0.000001000.00000 87 D41 -0.06198 -0.05604 0.000001000.00000 88 D42 -0.05906 -0.05429 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.27011508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.04344310 RMS(Int)= 0.00125818 Iteration 2 RMS(Cart)= 0.00162571 RMS(Int)= 0.00045533 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00045533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61285 -0.00476 0.00000 -0.00664 -0.00667 2.60618 R2 2.02789 0.00021 0.00000 0.00000 0.00000 2.02788 R3 2.04885 -0.00734 0.00000 -0.01482 -0.02075 2.02810 R4 2.61285 -0.00476 0.00000 -0.00664 -0.00667 2.60618 R5 2.04147 -0.00495 0.00000 -0.00303 -0.00303 2.03844 R6 4.19796 0.00480 0.00000 -0.07061 -0.06846 4.12951 R7 2.02789 0.00021 0.00000 0.00000 0.00000 2.02788 R8 2.04885 -0.00734 0.00000 -0.01482 -0.02075 2.02810 R9 2.61285 -0.00476 0.00000 -0.00411 -0.00667 2.60618 R10 2.04885 -0.00734 0.00000 -0.01508 -0.02075 2.02810 R11 2.02789 0.00021 0.00000 0.00009 0.00000 2.02788 R12 2.61285 -0.00476 0.00000 -0.00411 -0.00667 2.60618 R13 2.04147 -0.00495 0.00000 -0.00185 -0.00303 2.03844 R14 2.04885 -0.00734 0.00000 -0.01508 -0.02075 2.02810 R15 2.02789 0.00021 0.00000 0.00009 0.00000 2.02788 R16 4.19796 0.00480 0.00000 -0.07061 -0.06846 4.12951 A1 2.10862 -0.00044 0.00000 -0.00148 -0.00147 2.10715 A2 2.07918 -0.00059 0.00000 -0.00113 -0.00239 2.07680 A3 2.00711 0.00093 0.00000 0.00259 0.00618 2.01328 A4 2.07349 0.00986 0.00000 0.03277 0.03235 2.10584 A5 2.06681 -0.00532 0.00000 -0.01926 -0.01913 2.04768 A6 2.06681 -0.00532 0.00000 -0.01926 -0.01913 2.04768 A7 1.70102 0.00439 0.00000 0.03439 0.03412 1.73514 A8 2.10862 -0.00044 0.00000 -0.00148 -0.00147 2.10715 A9 2.07918 -0.00059 0.00000 -0.00114 -0.00239 2.07680 A10 1.73371 0.00206 0.00000 -0.00252 -0.00183 1.73188 A11 1.67038 -0.00657 0.00000 -0.03402 -0.03997 1.63042 A12 2.00711 0.00093 0.00000 0.00259 0.00618 2.01328 A13 1.70102 0.00439 0.00000 0.04174 0.03412 1.73514 A14 1.67038 -0.00657 0.00000 -0.04072 -0.03997 1.63042 A15 1.73371 0.00206 0.00000 -0.00254 -0.00183 1.73188 A16 2.07918 -0.00059 0.00000 0.00026 -0.00239 2.07680 A17 2.10862 -0.00044 0.00000 -0.00350 -0.00147 2.10715 A18 2.00711 0.00093 0.00000 0.00278 0.00618 2.01328 A19 2.07349 0.00986 0.00000 0.02489 0.03235 2.10584 A20 2.06681 -0.00532 0.00000 -0.01647 -0.01913 2.04768 A21 2.06681 -0.00532 0.00000 -0.01646 -0.01913 2.04768 A22 2.07918 -0.00059 0.00000 0.00026 -0.00239 2.07680 A23 2.10862 -0.00044 0.00000 -0.00350 -0.00147 2.10715 A24 2.00711 0.00093 0.00000 0.00278 0.00618 2.01328 A25 1.70102 0.00439 0.00000 0.03439 0.03412 1.73514 A26 1.73371 0.00206 0.00000 -0.00252 -0.00183 1.73188 A27 1.67038 -0.00657 0.00000 -0.03402 -0.03997 1.63042 A28 1.70102 0.00439 0.00000 0.04174 0.03412 1.73514 A29 1.67038 -0.00657 0.00000 -0.04072 -0.03997 1.63042 A30 1.73371 0.00206 0.00000 -0.00254 -0.00183 1.73188 D1 -3.09298 -0.00507 0.00000 -0.05156 -0.05211 3.13809 D2 0.46375 -0.00178 0.00000 -0.03200 -0.03214 0.43161 D3 -0.41221 -0.00507 0.00000 -0.05094 -0.04480 -0.45701 D4 -3.13866 -0.00178 0.00000 -0.03138 -0.02483 3.11970 D5 -1.34748 0.01030 0.00000 0.07063 0.07204 -1.27544 D6 3.09298 0.00507 0.00000 0.05156 0.05211 -3.13809 D7 0.41221 0.00507 0.00000 0.05094 0.04480 0.45701 D8 1.37897 0.00701 0.00000 0.05108 0.05207 1.43104 D9 -0.46375 0.00178 0.00000 0.03200 0.03214 -0.43161 D10 3.13866 0.00178 0.00000 0.03138 0.02483 -3.11970 D11 0.00000 0.00000 0.00000 -0.00278 0.00000 0.00000 D12 2.10186 -0.00114 0.00000 -0.00304 -0.00507 2.09679 D13 -2.14731 -0.00132 0.00000 -0.01018 -0.00792 -2.15523 D14 2.14731 0.00132 0.00000 0.00468 0.00792 2.15523 D15 -2.03401 0.00017 0.00000 0.00442 0.00285 -2.03116 D16 0.00000 0.00000 0.00000 -0.00272 0.00000 0.00000 D17 -2.10186 0.00114 0.00000 -0.00108 0.00507 -2.09679 D18 0.00000 0.00000 0.00000 -0.00134 0.00000 0.00000 D19 2.03401 -0.00017 0.00000 -0.00848 -0.00285 2.03116 D20 1.34748 -0.01030 0.00000 -0.07859 -0.07204 1.27544 D21 -1.37897 -0.00701 0.00000 -0.05377 -0.05207 -1.43104 D22 -0.41221 -0.00507 0.00000 -0.05575 -0.04480 -0.45701 D23 -3.13866 -0.00178 0.00000 -0.03093 -0.02483 3.11970 D24 -3.09298 -0.00507 0.00000 -0.05533 -0.05211 3.13809 D25 0.46375 -0.00178 0.00000 -0.03051 -0.03214 0.43161 D26 0.41221 0.00507 0.00000 0.05575 0.04480 0.45701 D27 3.09298 0.00507 0.00000 0.05533 0.05211 -3.13809 D28 3.13866 0.00178 0.00000 0.03093 0.02483 -3.11970 D29 -0.46375 0.00178 0.00000 0.03051 0.03214 -0.43161 D30 1.34748 -0.01030 0.00000 -0.07063 -0.07204 1.27544 D31 -1.37897 -0.00701 0.00000 -0.05108 -0.05207 -1.43104 D32 0.00000 0.00000 0.00000 0.00278 0.00000 0.00000 D33 -2.10186 0.00114 0.00000 0.00304 0.00507 -2.09679 D34 2.14731 0.00132 0.00000 0.01018 0.00792 2.15523 D35 -2.14731 -0.00132 0.00000 -0.00468 -0.00792 -2.15523 D36 2.03401 -0.00017 0.00000 -0.00442 -0.00285 2.03116 D37 0.00000 0.00000 0.00000 0.00272 0.00000 0.00000 D38 2.10186 -0.00114 0.00000 0.00108 -0.00507 2.09679 D39 0.00000 0.00000 0.00000 0.00134 0.00000 0.00000 D40 -2.03401 0.00017 0.00000 0.00848 0.00285 -2.03116 D41 -1.34748 0.01030 0.00000 0.07859 0.07204 -1.27544 D42 1.37897 0.00701 0.00000 0.05377 0.05207 1.43104 Item Value Threshold Converged? Maximum Force 0.010298 0.000450 NO RMS Force 0.004579 0.000300 NO Maximum Displacement 0.176455 0.001800 NO RMS Displacement 0.043318 0.001200 NO Predicted change in Energy=-7.077188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998690 0.447064 2.381405 2 6 0 -1.657952 0.768469 2.414850 3 6 0 -0.838768 0.480070 1.343514 4 6 0 -0.692752 -1.687593 1.578450 5 6 0 -1.481782 -1.846838 2.698302 6 6 0 -2.852674 -1.720599 2.616340 7 1 0 -3.636536 0.668020 3.215606 8 1 0 -1.193276 0.853768 3.384585 9 1 0 -1.023881 -1.660969 3.657137 10 1 0 -3.338290 -1.919246 1.680110 11 1 0 -3.467519 -1.841102 3.487549 12 1 0 -3.492851 0.375281 1.431425 13 1 0 0.205284 0.726727 1.369526 14 1 0 -1.269943 0.409249 0.363268 15 1 0 -1.115381 -1.885277 0.611953 16 1 0 0.374301 -1.782395 1.641469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379129 0.000000 3 C 2.396574 1.379129 0.000000 4 C 3.243277 2.768288 2.185241 0.000000 5 C 2.768288 2.636516 2.768288 1.379129 0.000000 6 C 2.185241 2.768288 3.243277 2.396574 1.379129 7 H 1.073108 2.136842 3.371581 4.110360 3.351877 8 H 2.105064 1.078696 2.105064 3.157715 2.801338 9 H 3.157715 2.801338 3.157715 2.105064 1.078696 10 H 2.491298 3.253796 3.481038 2.657606 2.118626 11 H 2.584388 3.351877 4.110360 3.371581 2.136842 12 H 1.073224 2.118626 2.657606 3.481038 3.253796 13 H 3.371581 2.136842 1.073108 2.584388 3.351877 14 H 2.657606 2.118626 1.073224 2.491298 3.253796 15 H 3.481038 3.253796 2.491298 1.073224 2.118626 16 H 4.110360 3.351877 2.584388 1.073108 2.136842 6 7 8 9 10 6 C 0.000000 7 H 2.584388 0.000000 8 H 3.157715 2.456130 0.000000 9 H 2.105064 3.527762 2.535129 0.000000 10 H 1.073224 3.023349 3.898195 3.054804 0.000000 11 H 1.073108 2.529469 3.527762 2.456130 1.813737 12 H 2.491298 1.813737 3.054804 3.898195 2.313134 13 H 4.110360 4.262750 2.456130 3.527762 4.433345 14 H 3.481038 3.715313 3.054804 3.898195 3.381423 15 H 2.657606 4.433345 3.898195 3.054804 2.466462 16 H 3.371581 4.956738 3.527762 2.456130 3.715313 11 12 13 14 15 11 H 0.000000 12 H 3.023349 0.000000 13 H 4.956738 3.715313 0.000000 14 H 4.433345 2.466462 1.813737 0.000000 15 H 3.715313 3.381423 3.023349 2.313134 0.000000 16 H 4.262750 4.433345 2.529469 3.023349 1.813737 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 -1.198287 1.092620 -0.193437 2 6 0 0.000000 1.318258 0.450917 3 6 0 1.198287 1.092620 -0.193437 4 6 0 1.198287 -1.092620 -0.193437 5 6 0 0.000000 -1.318258 0.450917 6 6 0 -1.198287 -1.092620 -0.193437 7 1 0 -2.131375 1.264734 0.307845 8 1 0 0.000000 1.267565 1.528422 9 1 0 0.000000 -1.267565 1.528422 10 1 0 -1.233231 -1.156567 -1.264185 11 1 0 -2.131375 -1.264734 0.307845 12 1 0 -1.233231 1.156567 -1.264185 13 1 0 2.131375 1.264734 0.307845 14 1 0 1.233231 1.156567 -1.264185 15 1 0 1.233231 -1.156567 -1.264185 16 1 0 2.131375 -1.264734 0.307845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5297306 3.8201731 2.4360661 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 229.7911103849 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) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.595952846 A.U. after 10 cycles Convg = 0.4227D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002455243 -0.003783205 0.004349044 2 6 -0.003435145 0.005314604 -0.006979765 3 6 0.001955510 -0.003790842 0.004589177 4 6 0.001369587 0.004907416 0.003646443 5 6 -0.002599667 -0.007088382 -0.005635506 6 6 0.001869320 0.004915052 0.003406311 7 1 0.000604623 -0.000878215 0.000650089 8 1 -0.001418498 0.009038499 -0.002664559 9 1 -0.000169374 -0.009505214 -0.000654756 10 1 -0.000699440 -0.002050747 -0.000210505 11 1 0.000473465 0.001068880 0.000439059 12 1 -0.000962024 0.001847409 -0.000632994 13 1 0.000151674 -0.000885137 0.000867742 14 1 0.000060814 0.001863039 -0.001124491 15 1 0.000323398 -0.002035117 -0.000702001 16 1 0.000020516 0.001061959 0.000656712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505214 RMS 0.003358298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006164097 RMS 0.002450499 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- -0.20759 -0.04226 -0.02082 0.01289 0.01624 Eigenvalues --- 0.01671 0.01964 0.02249 0.02440 0.02578 Eigenvalues --- 0.02791 0.02964 0.03133 0.03197 0.04498 Eigenvalues --- 0.05736 0.05871 0.06043 0.06107 0.06989 Eigenvalues --- 0.07171 0.07273 0.08776 0.11883 0.12579 Eigenvalues --- 0.13179 0.16047 0.29995 0.33462 0.35859 Eigenvalues --- 0.37439 0.38054 0.38200 0.38237 0.38527 Eigenvalues --- 0.38741 0.38880 0.38926 0.38933 0.40822 Eigenvalues --- 0.45115 0.493741000.000001000.000001000.00000 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 0.22802 -0.00193 -0.00359 -0.22802 0.00000 R6 R7 R8 R9 R10 1 0.56614 0.00193 0.00359 -0.22802 0.00359 R11 R12 R13 R14 R15 1 0.00193 0.22802 0.00000 -0.00359 -0.00193 R16 A1 A2 A3 A4 1 -0.56614 -0.02986 -0.02664 0.00733 0.00000 A5 A6 A7 A8 A9 1 -0.00639 0.00639 -0.09559 0.02986 0.02664 A10 A11 A12 A13 A14 1 0.00342 -0.01850 -0.00733 -0.09559 -0.01850 A15 A16 A17 A18 A19 1 0.00342 0.02664 0.02986 -0.00733 0.00000 A20 A21 A22 A23 A24 1 0.00639 -0.00639 -0.02664 -0.02986 0.00733 A25 A26 A27 A28 A29 1 0.09559 -0.00342 0.01850 0.09559 0.01850 A30 D1 D2 D3 D4 1 -0.00342 0.10154 0.10001 -0.01895 -0.02049 D5 D6 D7 D8 D9 1 0.05210 0.10154 -0.01895 0.05057 0.10001 D10 D11 D12 D13 D14 1 -0.02049 0.00000 0.00737 -0.00354 0.00354 D15 D16 D17 D18 D19 1 0.01091 0.00000 -0.00737 0.00000 -0.01091 D20 D21 D22 D23 D24 1 -0.05210 -0.05057 0.01895 0.02049 -0.10154 D25 D26 D27 D28 D29 1 -0.10001 0.01895 -0.10154 0.02049 -0.10001 D30 D31 D32 D33 D34 1 0.05210 0.05057 0.00000 0.00737 -0.00354 D35 D36 D37 D38 D39 1 0.00354 0.01091 0.00000 -0.00737 0.00000 D40 D41 D42 1 -0.01091 -0.05210 -0.05057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.22802 0.00000 -0.20759 2 R2 0.00416 -0.00193 0.00000 -0.04226 3 R3 0.00346 -0.00359 0.00000 -0.02082 4 R4 -0.06540 -0.22802 0.00000 0.01289 5 R5 0.00000 0.00000 -0.01143 0.01624 6 R6 0.57610 0.56614 0.00000 0.01671 7 R7 -0.00416 0.00193 -0.00639 0.01964 8 R8 -0.00346 0.00359 0.00000 0.02249 9 R9 -0.06540 -0.22802 0.00000 0.02440 10 R10 -0.00346 0.00359 0.00000 0.02578 11 R11 -0.00416 0.00193 0.00000 0.02791 12 R12 0.06540 0.22802 0.00000 0.02964 13 R13 0.00000 0.00000 0.00000 0.03133 14 R14 0.00346 -0.00359 0.00000 0.03197 15 R15 0.00416 -0.00193 -0.00991 0.04498 16 R16 -0.57610 -0.56614 0.00000 0.05736 17 A1 -0.03768 -0.02986 0.00000 0.05871 18 A2 -0.01772 -0.02664 0.00121 0.06043 19 A3 -0.01639 0.00733 0.00000 0.06107 20 A4 0.00000 0.00000 0.00000 0.06989 21 A5 -0.01105 -0.00639 0.00000 0.07171 22 A6 0.01105 0.00639 -0.00200 0.07273 23 A7 -0.10787 -0.09559 0.00623 0.08776 24 A8 0.03768 0.02986 0.00000 0.11883 25 A9 0.01772 0.02664 0.00000 0.12579 26 A10 -0.04289 0.00342 0.00000 0.13179 27 A11 -0.01080 -0.01850 -0.00443 0.16047 28 A12 0.01639 -0.00733 0.00000 0.29995 29 A13 -0.10787 -0.09559 0.00670 0.33462 30 A14 -0.01080 -0.01850 0.00000 0.35859 31 A15 -0.04289 0.00342 0.00000 0.37439 32 A16 0.01772 0.02664 0.00000 0.38054 33 A17 0.03768 0.02986 0.00000 0.38200 34 A18 0.01639 -0.00733 0.00000 0.38237 35 A19 0.00000 0.00000 0.00123 0.38527 36 A20 0.01105 0.00639 0.00000 0.38741 37 A21 -0.01105 -0.00639 0.00000 0.38880 38 A22 -0.01772 -0.02664 0.00087 0.38926 39 A23 -0.03768 -0.02986 0.00000 0.38933 40 A24 -0.01639 0.00733 0.00000 0.40822 41 A25 0.10787 0.09559 -0.00726 0.45115 42 A26 0.04289 -0.00342 -0.00974 0.49374 43 A27 0.01080 0.01850 0.000001000.00000 44 A28 0.10787 0.09559 0.000001000.00000 45 A29 0.01080 0.01850 0.000001000.00000 46 A30 0.04289 -0.00342 0.000001000.00000 47 D1 0.17001 0.10154 0.000001000.00000 48 D2 0.16736 0.10001 0.000001000.00000 49 D3 -0.01276 -0.01895 0.000001000.00000 50 D4 -0.01542 -0.02049 0.000001000.00000 51 D5 0.05880 0.05210 0.000001000.00000 52 D6 0.17001 0.10154 0.000001000.00000 53 D7 -0.01276 -0.01895 0.000001000.00000 54 D8 0.05614 0.05057 0.000001000.00000 55 D9 0.16736 0.10001 0.000001000.00000 56 D10 -0.01542 -0.02049 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00208 0.00737 0.000001000.00000 59 D13 0.00611 -0.00354 0.000001000.00000 60 D14 -0.00611 0.00354 0.000001000.00000 61 D15 -0.00819 0.01091 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00208 -0.00737 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00819 -0.01091 0.000001000.00000 66 D20 -0.05880 -0.05210 0.000001000.00000 67 D21 -0.05614 -0.05057 0.000001000.00000 68 D22 0.01276 0.01895 0.000001000.00000 69 D23 0.01542 0.02049 0.000001000.00000 70 D24 -0.17001 -0.10154 0.000001000.00000 71 D25 -0.16736 -0.10001 0.000001000.00000 72 D26 0.01276 0.01895 0.000001000.00000 73 D27 -0.17001 -0.10154 0.000001000.00000 74 D28 0.01542 0.02049 0.000001000.00000 75 D29 -0.16736 -0.10001 0.000001000.00000 76 D30 0.05880 0.05210 0.000001000.00000 77 D31 0.05614 0.05057 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00208 0.00737 0.000001000.00000 80 D34 0.00611 -0.00354 0.000001000.00000 81 D35 -0.00611 0.00354 0.000001000.00000 82 D36 -0.00819 0.01091 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00208 -0.00737 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00819 -0.01091 0.000001000.00000 87 D41 -0.05880 -0.05210 0.000001000.00000 88 D42 -0.05614 -0.05057 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.22586995D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03723629 RMS(Int)= 0.00121455 Iteration 2 RMS(Cart)= 0.00147644 RMS(Int)= 0.00039343 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00039343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60618 -0.00077 0.00000 -0.00374 -0.00418 2.60199 R2 2.02788 -0.00003 0.00000 0.00000 0.00000 2.02788 R3 2.02810 0.00088 0.00000 0.00242 -0.02974 1.99836 R4 2.60618 -0.00077 0.00000 -0.00374 -0.00418 2.60199 R5 2.03844 -0.00229 0.00000 -0.00434 -0.00434 2.03410 R6 4.12951 0.00440 0.00000 -0.03379 -0.02164 4.10786 R7 2.02788 -0.00003 0.00000 0.00000 0.00000 2.02788 R8 2.02810 0.00088 0.00000 0.00242 -0.02974 1.99836 R9 2.60618 -0.00077 0.00000 0.01031 -0.00418 2.60199 R10 2.02810 0.00088 0.00000 0.00098 -0.02974 1.99836 R11 2.02788 -0.00003 0.00000 0.00049 0.00000 2.02788 R12 2.60618 -0.00077 0.00000 0.01031 -0.00418 2.60199 R13 2.03844 -0.00229 0.00000 0.00203 -0.00434 2.03410 R14 2.02810 0.00088 0.00000 0.00098 -0.02974 1.99836 R15 2.02788 -0.00003 0.00000 0.00049 0.00000 2.02788 R16 4.12951 0.00440 0.00000 -0.03379 -0.02164 4.10786 A1 2.10715 -0.00084 0.00000 -0.00177 -0.00223 2.10492 A2 2.07680 -0.00009 0.00000 -0.00918 -0.01840 2.05839 A3 2.01328 0.00028 0.00000 0.00040 0.02194 2.03522 A4 2.10584 0.00154 0.00000 0.01439 0.01516 2.12100 A5 2.04768 -0.00096 0.00000 -0.00629 -0.00670 2.04098 A6 2.04768 -0.00096 0.00000 -0.00629 -0.00670 2.04098 A7 1.73514 0.00298 0.00000 0.01463 0.02105 1.75619 A8 2.10715 -0.00084 0.00000 -0.00177 -0.00223 2.10492 A9 2.07680 -0.00009 0.00000 -0.00918 -0.01840 2.05839 A10 1.73188 0.00171 0.00000 0.00891 0.00915 1.74103 A11 1.63042 -0.00341 0.00000 -0.00007 -0.03482 1.59559 A12 2.01328 0.00028 0.00000 0.00040 0.02194 2.03522 A13 1.73514 0.00298 0.00000 0.05513 0.02105 1.75619 A14 1.63042 -0.00341 0.00000 -0.03663 -0.03482 1.59559 A15 1.73188 0.00171 0.00000 0.00850 0.00915 1.74103 A16 2.07680 -0.00009 0.00000 -0.00141 -0.01840 2.05839 A17 2.10715 -0.00084 0.00000 -0.01264 -0.00223 2.10492 A18 2.01328 0.00028 0.00000 0.00106 0.02194 2.03522 A19 2.10584 0.00154 0.00000 -0.03048 0.01516 2.12100 A20 2.04768 -0.00096 0.00000 0.00958 -0.00670 2.04098 A21 2.04768 -0.00096 0.00000 0.00958 -0.00670 2.04098 A22 2.07680 -0.00009 0.00000 -0.00141 -0.01840 2.05839 A23 2.10715 -0.00084 0.00000 -0.01264 -0.00223 2.10492 A24 2.01328 0.00028 0.00000 0.00106 0.02194 2.03522 A25 1.73514 0.00298 0.00000 0.01463 0.02105 1.75619 A26 1.73188 0.00171 0.00000 0.00891 0.00915 1.74103 A27 1.63042 -0.00341 0.00000 -0.00007 -0.03482 1.59559 A28 1.73514 0.00298 0.00000 0.05514 0.02105 1.75619 A29 1.63042 -0.00341 0.00000 -0.03663 -0.03482 1.59559 A30 1.73188 0.00171 0.00000 0.00850 0.00915 1.74103 D1 3.13809 -0.00238 0.00000 -0.02133 -0.02172 3.11637 D2 0.43161 -0.00114 0.00000 -0.02415 -0.02430 0.40732 D3 -0.45701 -0.00390 0.00000 -0.04750 -0.01303 -0.47003 D4 3.11970 -0.00267 0.00000 -0.05033 -0.01560 3.10410 D5 -1.27544 0.00616 0.00000 0.04134 0.04631 -1.22913 D6 -3.13809 0.00238 0.00000 0.02133 0.02172 -3.11637 D7 0.45701 0.00390 0.00000 0.04750 0.01303 0.47003 D8 1.43104 0.00493 0.00000 0.04417 0.04888 1.47992 D9 -0.43161 0.00114 0.00000 0.02415 0.02430 -0.40732 D10 -3.11970 0.00267 0.00000 0.05033 0.01560 -3.10410 D11 0.00000 0.00000 0.00000 -0.01412 0.00000 0.00000 D12 2.09679 -0.00037 0.00000 -0.01474 -0.02366 2.07313 D13 -2.15523 -0.00054 0.00000 -0.02013 -0.00729 -2.16253 D14 2.15523 0.00054 0.00000 -0.00880 0.00729 2.16253 D15 -2.03116 0.00018 0.00000 -0.00943 -0.01637 -2.04753 D16 0.00000 0.00000 0.00000 -0.01482 0.00000 0.00000 D17 -2.09679 0.00037 0.00000 -0.00709 0.02366 -2.07313 D18 0.00000 0.00000 0.00000 -0.00772 0.00000 0.00000 D19 2.03116 -0.00018 0.00000 -0.01311 0.01637 2.04753 D20 1.27544 -0.00616 0.00000 -0.08448 -0.04631 1.22913 D21 -1.43104 -0.00493 0.00000 -0.05879 -0.04888 -1.47992 D22 -0.45701 -0.00390 0.00000 -0.07363 -0.01303 -0.47003 D23 3.11970 -0.00267 0.00000 -0.04794 -0.01560 3.10410 D24 3.13809 -0.00238 0.00000 -0.04163 -0.02172 3.11637 D25 0.43161 -0.00114 0.00000 -0.01594 -0.02430 0.40732 D26 0.45701 0.00390 0.00000 0.07363 0.01303 0.47003 D27 -3.13809 0.00238 0.00000 0.04163 0.02172 -3.11637 D28 -3.11970 0.00267 0.00000 0.04794 0.01560 -3.10410 D29 -0.43161 0.00114 0.00000 0.01594 0.02430 -0.40732 D30 1.27544 -0.00616 0.00000 -0.04134 -0.04631 1.22913 D31 -1.43104 -0.00493 0.00000 -0.04417 -0.04888 -1.47992 D32 0.00000 0.00000 0.00000 0.01412 0.00000 0.00000 D33 -2.09679 0.00037 0.00000 0.01474 0.02366 -2.07313 D34 2.15523 0.00054 0.00000 0.02013 0.00729 2.16253 D35 -2.15523 -0.00054 0.00000 0.00880 -0.00729 -2.16253 D36 2.03116 -0.00018 0.00000 0.00943 0.01637 2.04753 D37 0.00000 0.00000 0.00000 0.01482 0.00000 0.00000 D38 2.09679 -0.00037 0.00000 0.00709 -0.02366 2.07313 D39 0.00000 0.00000 0.00000 0.00772 0.00000 0.00000 D40 -2.03116 0.00018 0.00000 0.01311 -0.01637 -2.04753 D41 -1.27544 0.00616 0.00000 0.08448 0.04631 -1.22913 D42 1.43104 0.00493 0.00000 0.05879 0.04888 1.47992 Item Value Threshold Converged? Maximum Force 0.006164 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.151668 0.001800 NO RMS Displacement 0.031384 0.001200 NO Predicted change in Energy=-1.305569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003180 0.440757 2.379269 2 6 0 -1.670660 0.787444 2.389007 3 6 0 -0.837474 0.473851 1.338599 4 6 0 -0.692223 -1.682450 1.572304 5 6 0 -1.491490 -1.872402 2.677286 6 6 0 -2.857929 -1.715545 2.612973 7 1 0 -3.634019 0.672215 3.215945 8 1 0 -1.210136 0.927158 3.351832 9 1 0 -1.030391 -1.741228 3.641037 10 1 0 -3.331595 -1.874890 1.681023 11 1 0 -3.464473 -1.844757 3.488739 12 1 0 -3.480349 0.333429 1.441681 13 1 0 0.203873 0.730862 1.371753 14 1 0 -1.268706 0.367225 0.378938 15 1 0 -1.119951 -1.841094 0.618279 16 1 0 0.373419 -1.786109 1.644547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376915 0.000000 3 C 2.402992 1.376915 0.000000 4 C 3.240327 2.779339 2.173788 0.000000 5 C 2.779339 2.681416 2.779339 1.376915 0.000000 6 C 2.173788 2.779339 3.240327 2.402992 1.376915 7 H 1.073107 2.133514 3.374083 4.110982 3.369816 8 H 2.097014 1.076398 2.097014 3.200783 2.893390 9 H 3.200783 2.893390 3.200783 2.097014 1.076398 10 H 2.440824 3.216826 3.443033 2.648610 2.092494 11 H 2.582109 3.369816 4.110982 3.374083 2.133514 12 H 1.057488 2.092494 2.648610 3.443033 3.216826 13 H 3.374083 2.133514 1.073107 2.582109 3.369816 14 H 2.648610 2.092494 1.057488 2.440824 3.216826 15 H 3.443033 3.216826 2.440824 1.057488 2.092494 16 H 4.110982 3.369816 2.582109 1.073107 2.133514 6 7 8 9 10 6 C 0.000000 7 H 2.582109 0.000000 8 H 3.200783 2.441038 0.000000 9 H 2.097014 3.575512 2.690024 0.000000 10 H 1.057488 2.989179 3.891485 3.025732 0.000000 11 H 1.073107 2.537383 3.575512 2.441038 1.812844 12 H 2.440824 1.812844 3.025732 3.891485 2.226226 13 H 4.110982 4.258392 2.441038 3.575512 4.402854 14 H 3.443033 3.706257 3.025732 3.891485 3.313309 15 H 2.648610 4.402854 3.891485 3.025732 2.453963 16 H 3.374083 4.957037 3.575512 2.441038 3.706257 11 12 13 14 15 11 H 0.000000 12 H 2.989179 0.000000 13 H 4.957037 3.706257 0.000000 14 H 4.402854 2.453963 1.812844 0.000000 15 H 3.706257 3.313309 2.989179 2.226226 0.000000 16 H 4.258392 4.402854 2.537383 2.989179 1.812844 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 -1.201496 1.086894 -0.188606 2 6 0 0.000000 1.340708 0.434196 3 6 0 1.201496 1.086894 -0.188606 4 6 0 1.201496 -1.086894 -0.188606 5 6 0 0.000000 -1.340708 0.434196 6 6 0 -1.201496 -1.086894 -0.188606 7 1 0 -2.129196 1.268691 0.319214 8 1 0 0.000000 1.345012 1.510586 9 1 0 0.000000 -1.345012 1.510586 10 1 0 -1.226981 -1.113113 -1.245461 11 1 0 -2.129196 -1.268691 0.319214 12 1 0 -1.226981 1.113113 -1.245461 13 1 0 2.129196 1.268691 0.319214 14 1 0 1.226981 1.113113 -1.245461 15 1 0 1.226981 -1.113113 -1.245461 16 1 0 2.129196 -1.268691 0.319214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477512 3.8152149 2.4225855 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0986272547 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) (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) (B2) (A2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.597610324 A.U. after 10 cycles Convg = 0.4589D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008021174 -0.003471358 0.010639926 2 6 0.000713127 0.003387505 0.001591793 3 6 0.003382516 -0.003542242 0.012868904 4 6 0.002697846 0.006621940 0.011767290 5 6 0.001132948 -0.002844899 0.002267273 6 6 0.007336504 0.006692824 0.009538312 7 1 -0.000111462 -0.000489004 -0.000543546 8 1 -0.000494744 0.008278636 -0.000766327 9 1 0.000618128 -0.008242371 0.001024252 10 1 -0.008946627 -0.005129371 -0.009607409 11 1 -0.000167482 0.000342625 -0.000633679 12 1 -0.009408670 0.001729828 -0.010350823 13 1 -0.000342551 -0.000492536 -0.000432502 14 1 -0.002247089 0.001839265 -0.013792121 15 1 -0.001785047 -0.005019934 -0.013048708 16 1 -0.000398571 0.000339093 -0.000522636 ------------------------------------------------------------------- Cartesian Forces: Max 0.013792121 RMS 0.005991259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013247126 RMS 0.003383777 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 --- -0.20734 -0.04194 -0.02082 0.01288 0.01637 Eigenvalues --- 0.01669 0.02190 0.02247 0.02435 0.02573 Eigenvalues --- 0.02787 0.02946 0.03120 0.03174 0.04075 Eigenvalues --- 0.05715 0.05860 0.06086 0.06101 0.06982 Eigenvalues --- 0.07129 0.07145 0.09263 0.11933 0.12568 Eigenvalues --- 0.13114 0.15896 0.29936 0.32481 0.35855 Eigenvalues --- 0.37400 0.38053 0.38200 0.38236 0.38602 Eigenvalues --- 0.38738 0.38878 0.38932 0.39037 0.40759 Eigenvalues --- 0.44423 0.482591000.000001000.000001000.00000 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 0.22784 -0.00193 -0.00358 -0.22784 0.00000 R6 R7 R8 R9 R10 1 0.56804 0.00193 0.00358 -0.22784 0.00358 R11 R12 R13 R14 R15 1 0.00193 0.22784 0.00000 -0.00358 -0.00193 R16 A1 A2 A3 A4 1 -0.56804 -0.03079 -0.02511 0.00705 0.00000 A5 A6 A7 A8 A9 1 -0.00599 0.00599 -0.09464 0.03079 0.02511 A10 A11 A12 A13 A14 1 0.00166 -0.01921 -0.00705 -0.09464 -0.01920 A15 A16 A17 A18 A19 1 0.00166 0.02511 0.03079 -0.00705 0.00000 A20 A21 A22 A23 A24 1 0.00599 -0.00599 -0.02511 -0.03079 0.00705 A25 A26 A27 A28 A29 1 0.09464 -0.00166 0.01920 0.09464 0.01921 A30 D1 D2 D3 D4 1 -0.00166 0.10054 0.09914 -0.01881 -0.02022 D5 D6 D7 D8 D9 1 0.04991 0.10054 -0.01881 0.04850 0.09914 D10 D11 D12 D13 D14 1 -0.02022 0.00000 0.00896 -0.00200 0.00200 D15 D16 D17 D18 D19 1 0.01097 0.00000 -0.00896 0.00000 -0.01097 D20 D21 D22 D23 D24 1 -0.04991 -0.04850 0.01881 0.02022 -0.10054 D25 D26 D27 D28 D29 1 -0.09914 0.01881 -0.10054 0.02022 -0.09914 D30 D31 D32 D33 D34 1 0.04991 0.04850 0.00000 0.00896 -0.00200 D35 D36 D37 D38 D39 1 0.00200 0.01097 0.00000 -0.00896 0.00000 D40 D41 D42 1 -0.01097 -0.04991 -0.04850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06518 0.22784 0.00000 -0.20734 2 R2 0.00416 -0.00193 0.00000 -0.04194 3 R3 0.00346 -0.00358 0.00000 -0.02082 4 R4 -0.06518 -0.22784 0.00000 0.01288 5 R5 0.00000 0.00000 -0.00716 0.01637 6 R6 0.57732 0.56804 0.00000 0.01669 7 R7 -0.00416 0.00193 -0.00923 0.02190 8 R8 -0.00346 0.00358 0.00000 0.02247 9 R9 -0.06518 -0.22784 0.00000 0.02435 10 R10 -0.00346 0.00358 0.00000 0.02573 11 R11 -0.00416 0.00193 0.00000 0.02787 12 R12 0.06518 0.22784 0.00000 0.02946 13 R13 0.00000 0.00000 0.00000 0.03120 14 R14 0.00346 -0.00358 0.00000 0.03174 15 R15 0.00416 -0.00193 -0.00554 0.04075 16 R16 -0.57732 -0.56804 0.00000 0.05715 17 A1 -0.03971 -0.03079 0.00000 0.05860 18 A2 -0.01607 -0.02511 -0.00343 0.06086 19 A3 -0.01597 0.00705 0.00000 0.06101 20 A4 0.00000 0.00000 0.00000 0.06982 21 A5 -0.01059 -0.00599 0.00000 0.07129 22 A6 0.01059 0.00599 0.00509 0.07145 23 A7 -0.10817 -0.09464 0.00230 0.09263 24 A8 0.03971 0.03079 0.00000 0.11933 25 A9 0.01607 0.02511 0.00000 0.12568 26 A10 -0.04372 0.00166 0.00000 0.13114 27 A11 -0.01158 -0.01921 -0.00628 0.15896 28 A12 0.01597 -0.00705 0.00000 0.29936 29 A13 -0.10817 -0.09464 0.00093 0.32481 30 A14 -0.01158 -0.01920 0.00000 0.35855 31 A15 -0.04372 0.00166 0.00000 0.37400 32 A16 0.01607 0.02511 0.00000 0.38053 33 A17 0.03971 0.03079 0.00000 0.38200 34 A18 0.01597 -0.00705 0.00000 0.38236 35 A19 0.00000 0.00000 -0.01507 0.38602 36 A20 0.01059 0.00599 0.00000 0.38738 37 A21 -0.01059 -0.00599 0.00000 0.38878 38 A22 -0.01607 -0.02511 0.00000 0.38932 39 A23 -0.03971 -0.03079 0.01930 0.39037 40 A24 -0.01597 0.00705 0.00000 0.40759 41 A25 0.10817 0.09464 -0.01247 0.44423 42 A26 0.04372 -0.00166 0.00142 0.48259 43 A27 0.01158 0.01920 0.000001000.00000 44 A28 0.10817 0.09464 0.000001000.00000 45 A29 0.01158 0.01921 0.000001000.00000 46 A30 0.04372 -0.00166 0.000001000.00000 47 D1 0.16909 0.10054 0.000001000.00000 48 D2 0.16661 0.09914 0.000001000.00000 49 D3 -0.01271 -0.01881 0.000001000.00000 50 D4 -0.01520 -0.02022 0.000001000.00000 51 D5 0.05705 0.04991 0.000001000.00000 52 D6 0.16909 0.10054 0.000001000.00000 53 D7 -0.01271 -0.01881 0.000001000.00000 54 D8 0.05457 0.04850 0.000001000.00000 55 D9 0.16661 0.09914 0.000001000.00000 56 D10 -0.01520 -0.02022 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00035 0.00896 0.000001000.00000 59 D13 0.00846 -0.00200 0.000001000.00000 60 D14 -0.00846 0.00200 0.000001000.00000 61 D15 -0.00881 0.01097 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00035 -0.00896 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00881 -0.01097 0.000001000.00000 66 D20 -0.05705 -0.04991 0.000001000.00000 67 D21 -0.05457 -0.04850 0.000001000.00000 68 D22 0.01271 0.01881 0.000001000.00000 69 D23 0.01520 0.02022 0.000001000.00000 70 D24 -0.16909 -0.10054 0.000001000.00000 71 D25 -0.16661 -0.09914 0.000001000.00000 72 D26 0.01271 0.01881 0.000001000.00000 73 D27 -0.16909 -0.10054 0.000001000.00000 74 D28 0.01520 0.02022 0.000001000.00000 75 D29 -0.16661 -0.09914 0.000001000.00000 76 D30 0.05705 0.04991 0.000001000.00000 77 D31 0.05457 0.04850 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00035 0.00896 0.000001000.00000 80 D34 0.00846 -0.00200 0.000001000.00000 81 D35 -0.00846 0.00200 0.000001000.00000 82 D36 -0.00881 0.01097 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00035 -0.00896 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00881 -0.01097 0.000001000.00000 87 D41 -0.05705 -0.04991 0.000001000.00000 88 D42 -0.05457 -0.04850 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.19383283D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02632690 RMS(Int)= 0.00047916 Iteration 2 RMS(Cart)= 0.00066414 RMS(Int)= 0.00008199 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60199 0.00269 0.00000 0.00844 0.00850 2.61049 R2 2.02788 -0.00046 0.00000 -0.00022 -0.00022 2.02766 R3 1.99836 0.01325 0.00000 0.03124 0.03704 2.03541 R4 2.60199 0.00269 0.00000 0.00844 0.00850 2.61049 R5 2.03410 0.00018 0.00000 0.00220 0.00220 2.03630 R6 4.10786 0.00365 0.00000 -0.00394 -0.00621 4.10165 R7 2.02788 -0.00046 0.00000 -0.00022 -0.00022 2.02766 R8 1.99836 0.01325 0.00000 0.03124 0.03704 2.03541 R9 2.60199 0.00269 0.00000 0.00585 0.00850 2.61049 R10 1.99836 0.01325 0.00000 0.03151 0.03704 2.03541 R11 2.02788 -0.00046 0.00000 -0.00031 -0.00022 2.02766 R12 2.60199 0.00269 0.00000 0.00584 0.00850 2.61049 R13 2.03410 0.00018 0.00000 0.00104 0.00220 2.03630 R14 1.99836 0.01325 0.00000 0.03151 0.03704 2.03541 R15 2.02788 -0.00046 0.00000 -0.00031 -0.00022 2.02766 R16 4.10786 0.00365 0.00000 -0.00394 -0.00621 4.10165 A1 2.10492 -0.00102 0.00000 -0.00644 -0.00666 2.09826 A2 2.05839 0.00146 0.00000 0.00707 0.00850 2.06689 A3 2.03522 -0.00128 0.00000 -0.01266 -0.01661 2.01860 A4 2.12100 -0.00165 0.00000 -0.01364 -0.01372 2.10728 A5 2.04098 0.00078 0.00000 0.00684 0.00689 2.04787 A6 2.04098 0.00078 0.00000 0.00684 0.00689 2.04787 A7 1.75619 0.00197 0.00000 0.02574 0.02450 1.78069 A8 2.10492 -0.00102 0.00000 -0.00644 -0.00666 2.09826 A9 2.05839 0.00146 0.00000 0.00707 0.00850 2.06689 A10 1.74103 0.00102 0.00000 0.00618 0.00617 1.74720 A11 1.59559 -0.00112 0.00000 -0.00510 0.00117 1.59676 A12 2.03522 -0.00128 0.00000 -0.01266 -0.01661 2.01860 A13 1.75619 0.00197 0.00000 0.01826 0.02450 1.78069 A14 1.59559 -0.00112 0.00000 0.00152 0.00117 1.59676 A15 1.74103 0.00102 0.00000 0.00629 0.00617 1.74720 A16 2.05839 0.00146 0.00000 0.00561 0.00850 2.06689 A17 2.10492 -0.00102 0.00000 -0.00442 -0.00666 2.09826 A18 2.03522 -0.00128 0.00000 -0.01277 -0.01661 2.01860 A19 2.12100 -0.00165 0.00000 -0.00525 -0.01372 2.10728 A20 2.04098 0.00078 0.00000 0.00383 0.00689 2.04787 A21 2.04098 0.00078 0.00000 0.00383 0.00689 2.04787 A22 2.05839 0.00146 0.00000 0.00561 0.00850 2.06689 A23 2.10492 -0.00102 0.00000 -0.00442 -0.00666 2.09826 A24 2.03522 -0.00128 0.00000 -0.01277 -0.01661 2.01860 A25 1.75619 0.00197 0.00000 0.02574 0.02450 1.78069 A26 1.74103 0.00102 0.00000 0.00618 0.00617 1.74720 A27 1.59559 -0.00112 0.00000 -0.00510 0.00117 1.59676 A28 1.75619 0.00197 0.00000 0.01826 0.02450 1.78069 A29 1.59559 -0.00112 0.00000 0.00152 0.00117 1.59676 A30 1.74103 0.00102 0.00000 0.00629 0.00617 1.74720 D1 3.11637 -0.00099 0.00000 -0.02052 -0.02051 3.09586 D2 0.40732 -0.00100 0.00000 -0.02253 -0.02256 0.38476 D3 -0.47003 -0.00337 0.00000 -0.05346 -0.05986 -0.52989 D4 3.10410 -0.00338 0.00000 -0.05547 -0.06190 3.04220 D5 -1.22913 0.00318 0.00000 0.04318 0.04222 -1.18691 D6 -3.11637 0.00099 0.00000 0.02052 0.02051 -3.09586 D7 0.47003 0.00337 0.00000 0.05346 0.05986 0.52989 D8 1.47992 0.00319 0.00000 0.04519 0.04427 1.52419 D9 -0.40732 0.00100 0.00000 0.02253 0.02256 -0.38476 D10 -3.10410 0.00338 0.00000 0.05547 0.06190 -3.04220 D11 0.00000 0.00000 0.00000 0.00243 0.00000 0.00000 D12 2.07313 0.00151 0.00000 0.01093 0.01248 2.08561 D13 -2.16253 0.00008 0.00000 -0.00106 -0.00353 -2.16606 D14 2.16253 -0.00008 0.00000 0.00623 0.00353 2.16606 D15 -2.04753 0.00142 0.00000 0.01472 0.01601 -2.03152 D16 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 D17 -2.07313 -0.00151 0.00000 -0.00704 -0.01248 -2.08561 D18 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 D19 2.04753 -0.00142 0.00000 -0.01053 -0.01601 2.03152 D20 1.22913 -0.00318 0.00000 -0.03531 -0.04222 1.18691 D21 -1.47992 -0.00319 0.00000 -0.04251 -0.04427 -1.52419 D22 -0.47003 -0.00337 0.00000 -0.04872 -0.05986 -0.52989 D23 3.10410 -0.00338 0.00000 -0.05592 -0.06190 3.04220 D24 3.11637 -0.00099 0.00000 -0.01684 -0.02051 3.09586 D25 0.40732 -0.00100 0.00000 -0.02404 -0.02256 0.38476 D26 0.47003 0.00337 0.00000 0.04872 0.05986 0.52989 D27 -3.11637 0.00099 0.00000 0.01684 0.02051 -3.09586 D28 -3.10410 0.00338 0.00000 0.05592 0.06190 -3.04220 D29 -0.40732 0.00100 0.00000 0.02404 0.02256 -0.38476 D30 1.22913 -0.00318 0.00000 -0.04318 -0.04222 1.18691 D31 -1.47992 -0.00319 0.00000 -0.04519 -0.04427 -1.52419 D32 0.00000 0.00000 0.00000 -0.00243 0.00000 0.00000 D33 -2.07313 -0.00151 0.00000 -0.01093 -0.01248 -2.08561 D34 2.16253 -0.00008 0.00000 0.00106 0.00353 2.16606 D35 -2.16253 0.00008 0.00000 -0.00623 -0.00353 -2.16606 D36 2.04753 -0.00142 0.00000 -0.01472 -0.01601 2.03152 D37 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 D38 2.07313 0.00151 0.00000 0.00704 0.01248 2.08561 D39 0.00000 0.00000 0.00000 -0.00146 0.00000 0.00000 D40 -2.04753 0.00142 0.00000 0.01054 0.01601 -2.03152 D41 -1.22913 0.00318 0.00000 0.03531 0.04222 -1.18691 D42 1.47992 0.00319 0.00000 0.04251 0.04427 1.52419 Item Value Threshold Converged? Maximum Force 0.013247 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.164847 0.001800 NO RMS Displacement 0.028056 0.001200 NO Predicted change in Energy=-3.645967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999385 0.440025 2.385453 2 6 0 -1.671264 0.820007 2.388785 3 6 0 -0.834999 0.473100 1.345417 4 6 0 -0.689968 -1.679940 1.578768 5 6 0 -1.487769 -1.904049 2.684023 6 6 0 -2.854354 -1.713015 2.618803 7 1 0 -3.631230 0.677688 3.219478 8 1 0 -1.214628 1.014391 3.345259 9 1 0 -1.023184 -1.827663 3.653286 10 1 0 -3.350538 -1.876708 1.676927 11 1 0 -3.461035 -1.848931 3.493318 12 1 0 -3.499306 0.331804 1.437564 13 1 0 0.204754 0.736306 1.376203 14 1 0 -1.260041 0.366022 0.361548 15 1 0 -1.111273 -1.842490 0.600910 16 1 0 0.374949 -1.790312 1.650042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381413 0.000000 3 C 2.401527 1.381413 0.000000 4 C 3.237036 2.805140 2.170499 0.000000 5 C 2.805140 2.746146 2.805140 1.381413 0.000000 6 C 2.170499 2.805140 3.237036 2.401527 1.381413 7 H 1.072991 2.133488 3.372369 4.111127 3.398014 8 H 2.106295 1.077564 2.106295 3.264227 3.004851 9 H 3.264227 3.004851 3.264227 2.106295 1.077564 10 H 2.447973 3.255607 3.458241 2.669642 2.117758 11 H 2.584532 3.398014 4.111127 3.372369 2.133488 12 H 1.077091 2.117758 2.669642 3.458241 3.255607 13 H 3.372369 2.133488 1.072991 2.584532 3.398014 14 H 2.669642 2.117758 1.077091 2.447973 3.255607 15 H 3.458241 3.255607 2.447973 1.077091 2.117758 16 H 4.111127 3.398014 2.584532 1.072991 2.133488 6 7 8 9 10 6 C 0.000000 7 H 2.584532 0.000000 8 H 3.264227 2.443186 0.000000 9 H 2.106295 3.642372 2.865101 0.000000 10 H 1.077091 2.997197 3.962814 3.053683 0.000000 11 H 1.072991 2.547107 3.642372 2.443186 1.819961 12 H 2.447973 1.819961 3.053683 3.962814 2.226421 13 H 4.111127 4.256275 2.443186 3.642372 4.422485 14 H 3.458241 3.726586 3.053683 3.962814 3.336202 15 H 2.669642 4.422485 3.962814 3.053683 2.484611 16 H 3.372369 4.960204 3.642372 2.443186 3.726586 11 12 13 14 15 11 H 0.000000 12 H 2.997197 0.000000 13 H 4.960204 3.726586 0.000000 14 H 4.422485 2.484611 1.819961 0.000000 15 H 3.726586 3.336202 2.997197 2.226421 0.000000 16 H 4.256275 4.422485 2.547107 2.997197 1.819961 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 1.200764 1.085250 0.185708 2 6 0 0.000000 1.373073 -0.433667 3 6 0 -1.200764 1.085250 0.185708 4 6 0 -1.200764 -1.085250 0.185708 5 6 0 0.000000 -1.373073 -0.433667 6 6 0 1.200764 -1.085250 0.185708 7 1 0 2.128137 1.273554 -0.320089 8 1 0 0.000000 1.432550 -1.509588 9 1 0 0.000000 -1.432550 -1.509588 10 1 0 1.242305 -1.113210 1.261635 11 1 0 2.128137 -1.273554 -0.320089 12 1 0 1.242305 1.113210 1.261635 13 1 0 -2.128137 1.273554 -0.320089 14 1 0 -1.242305 1.113210 1.261635 15 1 0 -1.242305 -1.113210 1.261635 16 1 0 -2.128137 -1.273554 -0.320089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418078 3.7425241 2.3935874 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 228.8547287489 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) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (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) = -231.601010889 A.U. after 12 cycles Convg = 0.2660D-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 0.001626865 -0.002605282 -0.000403555 2 6 -0.000928444 -0.004576948 -0.002077709 3 6 -0.001266352 -0.002649494 0.000986700 4 6 -0.001620447 0.002607169 0.000416973 5 6 -0.001497038 0.003864040 -0.002992560 6 6 0.001272771 0.002651380 -0.000973282 7 1 -0.000425013 -0.000343631 -0.000036894 8 1 -0.000946110 0.005530090 -0.001793057 9 1 -0.000178812 -0.005860732 -0.000558498 10 1 -0.000260145 -0.001461664 0.002926856 11 1 -0.000466241 0.000268409 -0.000103228 12 1 -0.000493636 0.002004608 0.002551175 13 1 0.000245158 -0.000333390 -0.000358926 14 1 0.002250010 0.002046534 0.001232792 15 1 0.002483502 -0.001419738 0.001608473 16 1 0.000203931 0.000278650 -0.000425260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860732 RMS 0.002063118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002718834 RMS 0.001127562 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 --- -0.20719 -0.04133 -0.02082 0.01186 0.01288 Eigenvalues --- 0.01668 0.02242 0.02414 0.02433 0.02564 Eigenvalues --- 0.02779 0.02939 0.03109 0.03164 0.03750 Eigenvalues --- 0.05690 0.05849 0.06077 0.06092 0.06947 Eigenvalues --- 0.07021 0.07077 0.09514 0.11911 0.12542 Eigenvalues --- 0.13028 0.16132 0.29846 0.32299 0.35853 Eigenvalues --- 0.37402 0.38053 0.38199 0.38235 0.38685 Eigenvalues --- 0.38738 0.38878 0.38931 0.39376 0.40765 Eigenvalues --- 0.44268 0.482461000.000001000.000001000.00000 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 0.22757 -0.00193 -0.00357 -0.22757 0.00000 R6 R7 R8 R9 R10 1 0.56961 0.00193 0.00357 -0.22757 0.00357 R11 R12 R13 R14 R15 1 0.00193 0.22757 0.00000 -0.00357 -0.00193 R16 A1 A2 A3 A4 1 -0.56961 -0.03209 -0.02679 0.00612 0.00000 A5 A6 A7 A8 A9 1 -0.00563 0.00563 -0.09298 0.03209 0.02679 A10 A11 A12 A13 A14 1 0.00010 -0.01878 -0.00612 -0.09298 -0.01878 A15 A16 A17 A18 A19 1 0.00010 0.02679 0.03209 -0.00612 0.00000 A20 A21 A22 A23 A24 1 0.00563 -0.00563 -0.02679 -0.03209 0.00612 A25 A26 A27 A28 A29 1 0.09298 -0.00010 0.01878 0.09298 0.01878 A30 D1 D2 D3 D4 1 -0.00010 0.09947 0.09813 -0.01890 -0.02023 D5 D6 D7 D8 D9 1 0.04904 0.09947 -0.01890 0.04770 0.09813 D10 D11 D12 D13 D14 1 -0.02023 0.00000 0.00884 -0.00138 0.00138 D15 D16 D17 D18 D19 1 0.01022 0.00000 -0.00884 0.00000 -0.01022 D20 D21 D22 D23 D24 1 -0.04903 -0.04770 0.01890 0.02023 -0.09947 D25 D26 D27 D28 D29 1 -0.09813 0.01890 -0.09947 0.02023 -0.09813 D30 D31 D32 D33 D34 1 0.04903 0.04770 0.00000 0.00884 -0.00138 D35 D36 D37 D38 D39 1 0.00138 0.01022 0.00000 -0.00884 0.00000 D40 D41 D42 1 -0.01022 -0.04904 -0.04770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06498 0.22757 0.00000 -0.20719 2 R2 0.00416 -0.00193 0.00000 -0.04133 3 R3 0.00346 -0.00357 0.00000 -0.02082 4 R4 -0.06498 -0.22757 0.00675 0.01186 5 R5 0.00000 0.00000 0.00000 0.01288 6 R6 0.57790 0.56961 0.00000 0.01668 7 R7 -0.00416 0.00193 0.00000 0.02242 8 R8 -0.00346 0.00357 -0.00455 0.02414 9 R9 -0.06498 -0.22757 0.00000 0.02433 10 R10 -0.00346 0.00357 0.00000 0.02564 11 R11 -0.00416 0.00193 0.00000 0.02779 12 R12 0.06498 0.22757 0.00000 0.02939 13 R13 0.00000 0.00000 0.00000 0.03109 14 R14 0.00346 -0.00357 0.00000 0.03164 15 R15 0.00416 -0.00193 -0.00212 0.03750 16 R16 -0.57790 -0.56961 0.00000 0.05690 17 A1 -0.04238 -0.03209 0.00000 0.05849 18 A2 -0.01821 -0.02679 -0.00073 0.06077 19 A3 -0.01699 0.00612 0.00000 0.06092 20 A4 0.00000 0.00000 0.00000 0.06947 21 A5 -0.01027 -0.00563 0.00144 0.07021 22 A6 0.01027 0.00563 0.00000 0.07077 23 A7 -0.10787 -0.09298 -0.00029 0.09514 24 A8 0.04238 0.03209 0.00000 0.11911 25 A9 0.01821 0.02679 0.00000 0.12542 26 A10 -0.04438 0.00010 0.00000 0.13028 27 A11 -0.01088 -0.01878 0.00231 0.16132 28 A12 0.01699 -0.00612 0.00000 0.29846 29 A13 -0.10787 -0.09298 0.00204 0.32299 30 A14 -0.01088 -0.01878 0.00000 0.35853 31 A15 -0.04438 0.00010 0.00000 0.37402 32 A16 0.01821 0.02679 0.00000 0.38053 33 A17 0.04238 0.03209 0.00000 0.38199 34 A18 0.01699 -0.00612 0.00000 0.38235 35 A19 0.00000 0.00000 0.00159 0.38685 36 A20 0.01027 0.00563 0.00000 0.38738 37 A21 -0.01027 -0.00563 0.00000 0.38878 38 A22 -0.01821 -0.02679 0.00000 0.38931 39 A23 -0.04238 -0.03209 -0.00478 0.39376 40 A24 -0.01699 0.00612 0.00000 0.40765 41 A25 0.10787 0.09298 -0.00100 0.44268 42 A26 0.04438 -0.00010 -0.00159 0.48246 43 A27 0.01088 0.01878 0.000001000.00000 44 A28 0.10787 0.09298 0.000001000.00000 45 A29 0.01088 0.01878 0.000001000.00000 46 A30 0.04438 -0.00010 0.000001000.00000 47 D1 0.16813 0.09947 0.000001000.00000 48 D2 0.16569 0.09813 0.000001000.00000 49 D3 -0.01291 -0.01890 0.000001000.00000 50 D4 -0.01535 -0.02023 0.000001000.00000 51 D5 0.05689 0.04904 0.000001000.00000 52 D6 0.16813 0.09947 0.000001000.00000 53 D7 -0.01291 -0.01890 0.000001000.00000 54 D8 0.05445 0.04770 0.000001000.00000 55 D9 0.16569 0.09813 0.000001000.00000 56 D10 -0.01535 -0.02023 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00022 0.00884 0.000001000.00000 59 D13 0.00963 -0.00138 0.000001000.00000 60 D14 -0.00963 0.00138 0.000001000.00000 61 D15 -0.00985 0.01022 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00022 -0.00884 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00985 -0.01022 0.000001000.00000 66 D20 -0.05689 -0.04903 0.000001000.00000 67 D21 -0.05445 -0.04770 0.000001000.00000 68 D22 0.01291 0.01890 0.000001000.00000 69 D23 0.01535 0.02023 0.000001000.00000 70 D24 -0.16813 -0.09947 0.000001000.00000 71 D25 -0.16569 -0.09813 0.000001000.00000 72 D26 0.01291 0.01890 0.000001000.00000 73 D27 -0.16813 -0.09947 0.000001000.00000 74 D28 0.01535 0.02023 0.000001000.00000 75 D29 -0.16569 -0.09813 0.000001000.00000 76 D30 0.05689 0.04903 0.000001000.00000 77 D31 0.05445 0.04770 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00022 0.00884 0.000001000.00000 80 D34 0.00963 -0.00138 0.000001000.00000 81 D35 -0.00963 0.00138 0.000001000.00000 82 D36 -0.00985 0.01022 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00022 -0.00884 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00985 -0.01022 0.000001000.00000 87 D41 -0.05689 -0.04904 0.000001000.00000 88 D42 -0.05445 -0.04770 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.13332145D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01776851 RMS(Int)= 0.00024896 Iteration 2 RMS(Cart)= 0.00023540 RMS(Int)= 0.00005400 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00052 0.00000 -0.00215 -0.00216 2.60833 R2 2.02766 0.00015 0.00000 0.00072 0.00072 2.02838 R3 2.03541 -0.00222 0.00000 -0.00557 -0.00361 2.03179 R4 2.61049 -0.00052 0.00000 -0.00215 -0.00216 2.60833 R5 2.03630 -0.00099 0.00000 -0.00070 -0.00070 2.03560 R6 4.10165 -0.00047 0.00000 -0.01703 -0.01778 4.08387 R7 2.02766 0.00015 0.00000 0.00072 0.00072 2.02838 R8 2.03541 -0.00222 0.00000 -0.00557 -0.00361 2.03179 R9 2.61049 -0.00052 0.00000 -0.00308 -0.00216 2.60833 R10 2.03541 -0.00222 0.00000 -0.00548 -0.00361 2.03179 R11 2.02766 0.00015 0.00000 0.00069 0.00072 2.02838 R12 2.61049 -0.00052 0.00000 -0.00308 -0.00216 2.60833 R13 2.03630 -0.00099 0.00000 -0.00109 -0.00070 2.03560 R14 2.03541 -0.00222 0.00000 -0.00548 -0.00361 2.03179 R15 2.02766 0.00015 0.00000 0.00069 0.00072 2.02838 R16 4.10165 -0.00047 0.00000 -0.01703 -0.01778 4.08387 A1 2.09826 -0.00014 0.00000 -0.00192 -0.00191 2.09635 A2 2.06689 0.00049 0.00000 0.00611 0.00660 2.07349 A3 2.01860 -0.00070 0.00000 -0.00839 -0.00970 2.00890 A4 2.10728 0.00272 0.00000 0.01785 0.01769 2.12497 A5 2.04787 -0.00114 0.00000 -0.00559 -0.00560 2.04227 A6 2.04787 -0.00114 0.00000 -0.00559 -0.00560 2.04227 A7 1.78069 0.00006 0.00000 0.00688 0.00625 1.78694 A8 2.09826 -0.00014 0.00000 -0.00192 -0.00191 2.09635 A9 2.06689 0.00049 0.00000 0.00611 0.00660 2.07349 A10 1.74720 0.00086 0.00000 0.00377 0.00387 1.75108 A11 1.59676 -0.00021 0.00000 -0.00219 -0.00002 1.59673 A12 2.01860 -0.00070 0.00000 -0.00839 -0.00970 2.00890 A13 1.78069 0.00006 0.00000 0.00430 0.00625 1.78694 A14 1.59676 -0.00021 0.00000 0.00006 -0.00002 1.59673 A15 1.74720 0.00086 0.00000 0.00385 0.00387 1.75108 A16 2.06689 0.00049 0.00000 0.00565 0.00660 2.07349 A17 2.09826 -0.00014 0.00000 -0.00124 -0.00191 2.09635 A18 2.01860 -0.00070 0.00000 -0.00843 -0.00970 2.00890 A19 2.10728 0.00272 0.00000 0.02074 0.01769 2.12497 A20 2.04787 -0.00114 0.00000 -0.00664 -0.00560 2.04227 A21 2.04787 -0.00114 0.00000 -0.00664 -0.00560 2.04227 A22 2.06689 0.00049 0.00000 0.00565 0.00660 2.07349 A23 2.09826 -0.00014 0.00000 -0.00124 -0.00191 2.09635 A24 2.01860 -0.00070 0.00000 -0.00843 -0.00970 2.00890 A25 1.78069 0.00006 0.00000 0.00688 0.00625 1.78694 A26 1.74720 0.00086 0.00000 0.00377 0.00387 1.75108 A27 1.59676 -0.00021 0.00000 -0.00219 -0.00002 1.59673 A28 1.78069 0.00006 0.00000 0.00430 0.00625 1.78694 A29 1.59676 -0.00021 0.00000 0.00006 -0.00002 1.59673 A30 1.74720 0.00086 0.00000 0.00385 0.00387 1.75108 D1 3.09586 -0.00036 0.00000 -0.01285 -0.01292 3.08294 D2 0.38476 -0.00118 0.00000 -0.02823 -0.02826 0.35650 D3 -0.52989 -0.00134 0.00000 -0.02465 -0.02682 -0.55671 D4 3.04220 -0.00217 0.00000 -0.04003 -0.04216 3.00004 D5 -1.18691 0.00140 0.00000 0.02145 0.02121 -1.16570 D6 -3.09586 0.00036 0.00000 0.01285 0.01292 -3.08294 D7 0.52989 0.00134 0.00000 0.02465 0.02682 0.55671 D8 1.52419 0.00223 0.00000 0.03683 0.03655 1.56074 D9 -0.38476 0.00118 0.00000 0.02823 0.02826 -0.35650 D10 -3.04220 0.00217 0.00000 0.04003 0.04216 -3.00004 D11 0.00000 0.00000 0.00000 0.00077 0.00000 0.00000 D12 2.08561 0.00046 0.00000 0.00727 0.00778 2.09339 D13 -2.16606 -0.00020 0.00000 -0.00089 -0.00169 -2.16775 D14 2.16606 0.00020 0.00000 0.00259 0.00169 2.16775 D15 -2.03152 0.00066 0.00000 0.00909 0.00947 -2.02204 D16 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D17 -2.08561 -0.00046 0.00000 -0.00601 -0.00778 -2.09339 D18 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 D19 2.03152 -0.00066 0.00000 -0.00767 -0.00947 2.02204 D20 1.18691 -0.00140 0.00000 -0.01884 -0.02121 1.16570 D21 -1.52419 -0.00223 0.00000 -0.03594 -0.03655 -1.56074 D22 -0.52989 -0.00134 0.00000 -0.02307 -0.02682 -0.55671 D23 3.04220 -0.00217 0.00000 -0.04017 -0.04216 3.00004 D24 3.09586 -0.00036 0.00000 -0.01165 -0.01292 3.08294 D25 0.38476 -0.00118 0.00000 -0.02875 -0.02826 0.35650 D26 0.52989 0.00134 0.00000 0.02307 0.02682 0.55671 D27 -3.09586 0.00036 0.00000 0.01165 0.01292 -3.08294 D28 -3.04220 0.00217 0.00000 0.04017 0.04216 -3.00004 D29 -0.38476 0.00118 0.00000 0.02875 0.02826 -0.35650 D30 1.18691 -0.00140 0.00000 -0.02145 -0.02121 1.16570 D31 -1.52419 -0.00223 0.00000 -0.03683 -0.03655 -1.56074 D32 0.00000 0.00000 0.00000 -0.00077 0.00000 0.00000 D33 -2.08561 -0.00046 0.00000 -0.00727 -0.00778 -2.09339 D34 2.16606 0.00020 0.00000 0.00089 0.00169 2.16775 D35 -2.16606 -0.00020 0.00000 -0.00259 -0.00169 -2.16775 D36 2.03152 -0.00066 0.00000 -0.00909 -0.00947 2.02204 D37 0.00000 0.00000 0.00000 -0.00093 0.00000 0.00000 D38 2.08561 0.00046 0.00000 0.00601 0.00778 2.09339 D39 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 D40 -2.03152 0.00066 0.00000 0.00767 0.00947 -2.02204 D41 -1.18691 0.00140 0.00000 0.01884 0.02121 -1.16570 D42 1.52419 0.00223 0.00000 0.03594 0.03655 1.56074 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.078314 0.001800 NO RMS Displacement 0.017959 0.001200 NO Predicted change in Energy=-1.164650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002907 0.435485 2.389513 2 6 0 -1.677824 0.821615 2.375186 3 6 0 -0.829517 0.468697 1.345151 4 6 0 -0.685114 -1.675009 1.577490 5 6 0 -1.493861 -1.909375 2.671176 6 6 0 -2.858505 -1.708221 2.621852 7 1 0 -3.625595 0.678584 3.229329 8 1 0 -1.224866 1.051367 3.325128 9 1 0 -1.028140 -1.869105 3.641655 10 1 0 -3.372947 -1.871763 1.692007 11 1 0 -3.455472 -1.846950 3.503052 12 1 0 -3.521076 0.327263 1.453672 13 1 0 0.208902 0.737179 1.386768 14 1 0 -1.233758 0.362216 0.354565 15 1 0 -1.085629 -1.836811 0.592900 16 1 0 0.379025 -1.788355 1.660491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380271 0.000000 3 C 2.411519 1.380271 0.000000 4 C 3.238168 2.802664 2.161090 0.000000 5 C 2.802664 2.753137 2.802664 1.380271 0.000000 6 C 2.161090 2.802664 3.238168 2.411519 1.380271 7 H 1.073372 2.131627 3.378200 4.112712 3.399023 8 H 2.101456 1.077194 2.101456 3.283093 3.044012 9 H 3.283093 3.044012 3.283093 2.101456 1.077194 10 H 2.438614 3.254914 3.473774 2.697456 2.119233 11 H 2.579592 3.399023 4.112712 3.378200 2.131627 12 H 1.075178 2.119233 2.697456 3.473774 3.254914 13 H 3.378200 2.131627 1.073372 2.579592 3.399023 14 H 2.697456 2.119233 1.075178 2.438614 3.254914 15 H 3.473774 3.254914 2.438614 1.075178 2.119233 16 H 4.112712 3.399023 2.579592 1.073372 2.131627 6 7 8 9 10 6 C 0.000000 7 H 2.579592 0.000000 8 H 3.283093 2.431387 0.000000 9 H 2.101456 3.661626 2.944155 0.000000 10 H 1.075178 2.988555 3.978194 3.049468 0.000000 11 H 1.073372 2.546014 3.661626 2.431387 1.813093 12 H 2.438614 1.813093 3.049468 3.978194 2.216859 13 H 4.112712 4.254625 2.431387 3.661626 4.441779 14 H 3.473774 3.753031 3.049468 3.978194 3.369799 15 H 2.697456 4.441779 3.978194 3.049468 2.537929 16 H 3.378200 4.958227 3.661626 2.431387 3.753031 11 12 13 14 15 11 H 0.000000 12 H 2.988555 0.000000 13 H 4.958227 3.753031 0.000000 14 H 4.441779 2.537929 1.813093 0.000000 15 H 3.753031 3.369799 2.988555 2.216859 0.000000 16 H 4.254625 4.441779 2.546014 2.988555 1.813093 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 1.205759 1.080545 0.181718 2 6 0 0.000000 1.376568 -0.421326 3 6 0 -1.205759 1.080545 0.181718 4 6 0 -1.205759 -1.080545 0.181718 5 6 0 0.000000 -1.376568 -0.421326 6 6 0 1.205759 -1.080545 0.181718 7 1 0 2.127312 1.273007 -0.333866 8 1 0 0.000000 1.472077 -1.494278 9 1 0 0.000000 -1.472077 -1.494278 10 1 0 1.268964 -1.108429 1.254675 11 1 0 2.127312 -1.273007 -0.333866 12 1 0 1.268964 1.108429 1.254675 13 1 0 -2.127312 1.273007 -0.333866 14 1 0 -1.268964 1.108429 1.254675 15 1 0 -1.268964 -1.108429 1.254675 16 1 0 -2.127312 -1.273007 -0.333866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5262227 3.7571343 2.3850322 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 228.8391052123 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) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.602060696 A.U. after 10 cycles Convg = 0.2198D-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 0.000398678 -0.002283014 -0.001002971 2 6 0.000536473 -0.001777359 0.001059916 3 6 -0.000975242 -0.002304009 -0.000342771 4 6 -0.001267036 0.002027782 -0.000812259 5 6 0.000280842 0.002017588 0.000648613 6 6 0.000106884 0.002048777 -0.001472459 7 1 0.000151976 -0.000049057 0.000149177 8 1 -0.000581374 0.003855160 -0.001087281 9 1 -0.000049508 -0.004040591 -0.000231524 10 1 -0.000161046 -0.001002989 0.001014691 11 1 0.000141972 0.000099450 0.000133081 12 1 -0.000307147 0.001165922 0.000779620 13 1 0.000022756 -0.000051032 0.000211270 14 1 0.000771459 0.001182404 0.000261326 15 1 0.000917559 -0.000986507 0.000496397 16 1 0.000012753 0.000097475 0.000195174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040591 RMS 0.001257069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001497045 RMS 0.000604661 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 8 9 10 11 Eigenvalues --- -0.20708 -0.04127 -0.02089 0.01287 0.01632 Eigenvalues --- 0.01668 0.02164 0.02241 0.02433 0.02561 Eigenvalues --- 0.02777 0.02938 0.03106 0.03163 0.03737 Eigenvalues --- 0.05684 0.05845 0.06089 0.06118 0.06945 Eigenvalues --- 0.06981 0.07046 0.09504 0.12028 0.12601 Eigenvalues --- 0.12990 0.16586 0.29837 0.32268 0.35852 Eigenvalues --- 0.37406 0.38053 0.38199 0.38235 0.38700 Eigenvalues --- 0.38739 0.38878 0.38931 0.39477 0.40764 Eigenvalues --- 0.44208 0.482521000.000001000.000001000.00000 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 0.22749 -0.00194 -0.00356 -0.22749 0.00000 R6 R7 R8 R9 R10 1 0.57052 0.00194 0.00356 -0.22749 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22749 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57052 -0.03264 -0.02729 0.00591 0.00000 A5 A6 A7 A8 A9 1 -0.00541 0.00541 -0.09282 0.03264 0.02729 A10 A11 A12 A13 A14 1 -0.00093 -0.01748 -0.00591 -0.09282 -0.01747 A15 A16 A17 A18 A19 1 -0.00093 0.02729 0.03264 -0.00591 0.00000 A20 A21 A22 A23 A24 1 0.00541 -0.00541 -0.02729 -0.03264 0.00591 A25 A26 A27 A28 A29 1 0.09282 0.00093 0.01747 0.09282 0.01748 A30 D1 D2 D3 D4 1 0.00093 0.09882 0.09761 -0.01950 -0.02072 D5 D6 D7 D8 D9 1 0.04753 0.09882 -0.01950 0.04631 0.09761 D10 D11 D12 D13 D14 1 -0.02072 0.00000 0.00906 -0.00086 0.00086 D15 D16 D17 D18 D19 1 0.00992 0.00000 -0.00906 0.00000 -0.00992 D20 D21 D22 D23 D24 1 -0.04753 -0.04631 0.01950 0.02072 -0.09882 D25 D26 D27 D28 D29 1 -0.09761 0.01950 -0.09882 0.02072 -0.09761 D30 D31 D32 D33 D34 1 0.04753 0.04631 0.00000 0.00906 -0.00086 D35 D36 D37 D38 D39 1 0.00086 0.00992 0.00000 -0.00906 0.00000 D40 D41 D42 1 -0.00992 -0.04753 -0.04631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 0.22749 0.00000 -0.20708 2 R2 0.00416 -0.00194 0.00000 -0.04127 3 R3 0.00346 -0.00356 0.00000 -0.02089 4 R4 -0.06481 -0.22749 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00491 0.01632 6 R6 0.57871 0.57052 0.00000 0.01668 7 R7 -0.00416 0.00194 -0.00159 0.02164 8 R8 -0.00346 0.00356 0.00000 0.02241 9 R9 -0.06481 -0.22749 0.00000 0.02433 10 R10 -0.00346 0.00356 0.00000 0.02561 11 R11 -0.00416 0.00194 0.00000 0.02777 12 R12 0.06481 0.22749 0.00000 0.02938 13 R13 0.00000 0.00000 0.00000 0.03106 14 R14 0.00346 -0.00356 0.00000 0.03163 15 R15 0.00416 -0.00194 -0.00091 0.03737 16 R16 -0.57871 -0.57052 0.00000 0.05684 17 A1 -0.04333 -0.03264 0.00000 0.05845 18 A2 -0.01889 -0.02729 0.00000 0.06089 19 A3 -0.01719 0.00591 0.00008 0.06118 20 A4 0.00000 0.00000 0.00000 0.06945 21 A5 -0.00990 -0.00541 0.00028 0.06981 22 A6 0.00990 0.00541 0.00000 0.07046 23 A7 -0.10812 -0.09282 -0.00038 0.09504 24 A8 0.04333 0.03264 0.00000 0.12028 25 A9 0.01889 0.02729 0.00000 0.12601 26 A10 -0.04525 -0.00093 0.00000 0.12990 27 A11 -0.00935 -0.01748 -0.00165 0.16586 28 A12 0.01719 -0.00591 0.00000 0.29837 29 A13 -0.10812 -0.09282 -0.00012 0.32268 30 A14 -0.00935 -0.01747 0.00000 0.35852 31 A15 -0.04525 -0.00093 0.00000 0.37406 32 A16 0.01889 0.02729 0.00000 0.38053 33 A17 0.04333 0.03264 0.00000 0.38199 34 A18 0.01719 -0.00591 0.00000 0.38235 35 A19 0.00000 0.00000 0.00017 0.38700 36 A20 0.00990 0.00541 0.00000 0.38739 37 A21 -0.00990 -0.00541 0.00000 0.38878 38 A22 -0.01889 -0.02729 0.00000 0.38931 39 A23 -0.04333 -0.03264 -0.00125 0.39477 40 A24 -0.01719 0.00591 0.00000 0.40764 41 A25 0.10812 0.09282 -0.00005 0.44208 42 A26 0.04525 0.00093 -0.00029 0.48252 43 A27 0.00935 0.01747 0.000001000.00000 44 A28 0.10812 0.09282 0.000001000.00000 45 A29 0.00935 0.01748 0.000001000.00000 46 A30 0.04525 0.00093 0.000001000.00000 47 D1 0.16742 0.09882 0.000001000.00000 48 D2 0.16520 0.09761 0.000001000.00000 49 D3 -0.01367 -0.01950 0.000001000.00000 50 D4 -0.01589 -0.02072 0.000001000.00000 51 D5 0.05536 0.04753 0.000001000.00000 52 D6 0.16742 0.09882 0.000001000.00000 53 D7 -0.01367 -0.01950 0.000001000.00000 54 D8 0.05314 0.04631 0.000001000.00000 55 D9 0.16520 0.09761 0.000001000.00000 56 D10 -0.01589 -0.02072 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00014 0.00906 0.000001000.00000 59 D13 0.01041 -0.00086 0.000001000.00000 60 D14 -0.01041 0.00086 0.000001000.00000 61 D15 -0.01027 0.00992 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00014 -0.00906 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01027 -0.00992 0.000001000.00000 66 D20 -0.05536 -0.04753 0.000001000.00000 67 D21 -0.05314 -0.04631 0.000001000.00000 68 D22 0.01367 0.01950 0.000001000.00000 69 D23 0.01589 0.02072 0.000001000.00000 70 D24 -0.16742 -0.09882 0.000001000.00000 71 D25 -0.16520 -0.09761 0.000001000.00000 72 D26 0.01367 0.01950 0.000001000.00000 73 D27 -0.16742 -0.09882 0.000001000.00000 74 D28 0.01589 0.02072 0.000001000.00000 75 D29 -0.16520 -0.09761 0.000001000.00000 76 D30 0.05536 0.04753 0.000001000.00000 77 D31 0.05314 0.04631 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00014 0.00906 0.000001000.00000 80 D34 0.01041 -0.00086 0.000001000.00000 81 D35 -0.01041 0.00086 0.000001000.00000 82 D36 -0.01027 0.00992 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00014 -0.00906 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01027 -0.00992 0.000001000.00000 87 D41 -0.05536 -0.04753 0.000001000.00000 88 D42 -0.05314 -0.04631 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.12665623D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01140431 RMS(Int)= 0.00011778 Iteration 2 RMS(Cart)= 0.00012631 RMS(Int)= 0.00002913 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60833 0.00006 0.00000 0.00272 0.00275 2.61108 R2 2.02838 0.00002 0.00000 0.00051 0.00051 2.02889 R3 2.03179 -0.00065 0.00000 -0.00194 0.00506 2.03685 R4 2.60833 0.00006 0.00000 0.00272 0.00275 2.61108 R5 2.03560 -0.00038 0.00000 0.00030 0.00030 2.03590 R6 4.08387 -0.00013 0.00000 -0.00958 -0.01231 4.07156 R7 2.02838 0.00002 0.00000 0.00051 0.00051 2.02889 R8 2.03179 -0.00065 0.00000 -0.00194 0.00506 2.03685 R9 2.60833 0.00006 0.00000 -0.00057 0.00275 2.61108 R10 2.03179 -0.00065 0.00000 -0.00162 0.00506 2.03685 R11 2.02838 0.00002 0.00000 0.00041 0.00051 2.02889 R12 2.60833 0.00006 0.00000 -0.00057 0.00275 2.61108 R13 2.03560 -0.00038 0.00000 -0.00109 0.00030 2.03590 R14 2.03179 -0.00065 0.00000 -0.00162 0.00506 2.03685 R15 2.02838 0.00002 0.00000 0.00041 0.00051 2.02889 R16 4.08387 -0.00013 0.00000 -0.00958 -0.01231 4.07156 A1 2.09635 -0.00039 0.00000 -0.00620 -0.00628 2.09007 A2 2.07349 0.00016 0.00000 0.00201 0.00366 2.07715 A3 2.00890 -0.00013 0.00000 -0.00212 -0.00680 2.00210 A4 2.12497 -0.00073 0.00000 -0.00967 -0.00970 2.11526 A5 2.04227 0.00047 0.00000 0.00575 0.00577 2.04804 A6 2.04227 0.00047 0.00000 0.00575 0.00577 2.04804 A7 1.78694 0.00057 0.00000 0.01259 0.01110 1.79804 A8 2.09635 -0.00039 0.00000 -0.00620 -0.00628 2.09007 A9 2.07349 0.00016 0.00000 0.00201 0.00366 2.07715 A10 1.75108 0.00045 0.00000 0.00695 0.00700 1.75807 A11 1.59673 -0.00030 0.00000 -0.00684 0.00086 1.59759 A12 2.00890 -0.00013 0.00000 -0.00212 -0.00680 2.00210 A13 1.78694 0.00057 0.00000 0.00342 0.01110 1.79804 A14 1.59673 -0.00030 0.00000 0.00123 0.00086 1.59759 A15 1.75108 0.00045 0.00000 0.00720 0.00700 1.75807 A16 2.07349 0.00016 0.00000 0.00040 0.00366 2.07715 A17 2.09635 -0.00039 0.00000 -0.00378 -0.00628 2.09007 A18 2.00890 -0.00013 0.00000 -0.00229 -0.00680 2.00210 A19 2.12497 -0.00073 0.00000 0.00078 -0.00970 2.11526 A20 2.04227 0.00047 0.00000 0.00188 0.00577 2.04804 A21 2.04227 0.00047 0.00000 0.00188 0.00577 2.04804 A22 2.07349 0.00016 0.00000 0.00040 0.00366 2.07715 A23 2.09635 -0.00039 0.00000 -0.00378 -0.00628 2.09007 A24 2.00890 -0.00013 0.00000 -0.00229 -0.00680 2.00210 A25 1.78694 0.00057 0.00000 0.01259 0.01110 1.79804 A26 1.75108 0.00045 0.00000 0.00695 0.00700 1.75807 A27 1.59673 -0.00030 0.00000 -0.00684 0.00086 1.59759 A28 1.78694 0.00057 0.00000 0.00342 0.01110 1.79804 A29 1.59673 -0.00030 0.00000 0.00123 0.00086 1.59759 A30 1.75108 0.00045 0.00000 0.00720 0.00700 1.75807 D1 3.08294 -0.00002 0.00000 -0.00417 -0.00418 3.07877 D2 0.35650 -0.00068 0.00000 -0.01064 -0.01066 0.34585 D3 -0.55671 -0.00084 0.00000 -0.01876 -0.02651 -0.58322 D4 3.00004 -0.00150 0.00000 -0.02523 -0.03299 2.96705 D5 -1.16570 0.00080 0.00000 0.01880 0.01774 -1.14796 D6 -3.08294 0.00002 0.00000 0.00417 0.00418 -3.07877 D7 0.55671 0.00084 0.00000 0.01876 0.02651 0.58322 D8 1.56074 0.00146 0.00000 0.02526 0.02422 1.58496 D9 -0.35650 0.00068 0.00000 0.01064 0.01066 -0.34585 D10 -3.00004 0.00150 0.00000 0.02523 0.03299 -2.96705 D11 0.00000 0.00000 0.00000 0.00269 0.00000 0.00000 D12 2.09339 0.00018 0.00000 0.00397 0.00582 2.09922 D13 -2.16775 0.00003 0.00000 0.00273 -0.00013 -2.16788 D14 2.16775 -0.00003 0.00000 0.00330 0.00013 2.16788 D15 -2.02204 0.00014 0.00000 0.00458 0.00595 -2.01609 D16 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000 D17 -2.09339 -0.00018 0.00000 0.00047 -0.00582 -2.09922 D18 0.00000 0.00000 0.00000 0.00175 0.00000 0.00000 D19 2.02204 -0.00014 0.00000 0.00052 -0.00595 2.01609 D20 1.16570 -0.00080 0.00000 -0.00949 -0.01774 1.14796 D21 -1.56074 -0.00146 0.00000 -0.02211 -0.02422 -1.58496 D22 -0.55671 -0.00084 0.00000 -0.01308 -0.02651 -0.58322 D23 3.00004 -0.00150 0.00000 -0.02569 -0.03299 2.96705 D24 3.08294 -0.00002 0.00000 0.00013 -0.00418 3.07877 D25 0.35650 -0.00068 0.00000 -0.01249 -0.01066 0.34585 D26 0.55671 0.00084 0.00000 0.01308 0.02651 0.58322 D27 -3.08294 0.00002 0.00000 -0.00013 0.00418 -3.07877 D28 -3.00004 0.00150 0.00000 0.02569 0.03299 -2.96705 D29 -0.35650 0.00068 0.00000 0.01249 0.01066 -0.34585 D30 1.16570 -0.00080 0.00000 -0.01880 -0.01774 1.14796 D31 -1.56074 -0.00146 0.00000 -0.02526 -0.02422 -1.58496 D32 0.00000 0.00000 0.00000 -0.00269 0.00000 0.00000 D33 -2.09339 -0.00018 0.00000 -0.00397 -0.00582 -2.09922 D34 2.16775 -0.00003 0.00000 -0.00274 0.00013 2.16788 D35 -2.16775 0.00003 0.00000 -0.00330 -0.00013 -2.16788 D36 2.02204 -0.00014 0.00000 -0.00458 -0.00595 2.01609 D37 0.00000 0.00000 0.00000 -0.00335 0.00000 0.00000 D38 2.09339 0.00018 0.00000 -0.00047 0.00582 2.09922 D39 0.00000 0.00000 0.00000 -0.00175 0.00000 0.00000 D40 -2.02204 0.00014 0.00000 -0.00052 0.00595 -2.01609 D41 -1.16570 0.00080 0.00000 0.00949 0.01774 -1.14796 D42 1.56074 0.00146 0.00000 0.02211 0.02422 1.58496 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.077460 0.001800 NO RMS Displacement 0.012679 0.001200 NO Predicted change in Energy=-4.232001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999898 0.432571 2.391048 2 6 0 -1.677795 0.833779 2.375631 3 6 0 -0.830126 0.465727 1.348424 4 6 0 -0.686159 -1.671517 1.580063 5 6 0 -1.492227 -1.921051 2.674205 6 6 0 -2.855931 -1.704674 2.622686 7 1 0 -3.622923 0.682919 3.228827 8 1 0 -1.228004 1.092131 3.319894 9 1 0 -1.025771 -1.910095 3.645281 10 1 0 -3.376652 -1.869574 1.693477 11 1 0 -3.452242 -1.850899 3.503447 12 1 0 -3.524479 0.324967 1.455629 13 1 0 0.206734 0.741440 1.388592 14 1 0 -1.230048 0.360028 0.353104 15 1 0 -1.082222 -1.834513 0.590952 16 1 0 0.377414 -1.792377 1.663213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381724 0.000000 3 C 2.407504 1.381724 0.000000 4 C 3.230831 2.809410 2.154576 0.000000 5 C 2.809410 2.777170 2.809410 1.381724 0.000000 6 C 2.154576 2.809410 3.230831 2.407504 1.381724 7 H 1.073643 2.129371 3.373841 4.109304 3.410004 8 H 2.106510 1.077353 2.106510 3.310342 3.092894 9 H 3.310342 3.092894 3.310342 2.106510 1.077353 10 H 2.434835 3.264900 3.472390 2.700156 2.124979 11 H 2.579977 3.410004 4.109304 3.373841 2.129371 12 H 1.077855 2.124979 2.700156 3.472390 3.264900 13 H 3.373841 2.129371 1.073643 2.579977 3.410004 14 H 2.700156 2.124979 1.077855 2.434835 3.264900 15 H 3.472390 3.264900 2.434835 1.077855 2.124979 16 H 4.109304 3.410004 2.579977 1.073643 2.129371 6 7 8 9 10 6 C 0.000000 7 H 2.579977 0.000000 8 H 3.310342 2.431334 0.000000 9 H 2.106510 3.693555 3.026572 0.000000 10 H 1.077855 2.988841 4.004200 3.055785 0.000000 11 H 1.073643 2.554365 3.693555 2.431334 1.811644 12 H 2.434835 1.811644 3.055785 4.004200 2.212337 13 H 4.109304 4.249254 2.431334 3.693555 4.444210 14 H 3.472390 3.754982 3.055785 4.004200 3.372779 15 H 2.700156 4.444210 4.004200 3.055785 2.545820 16 H 3.373841 4.957917 3.693555 2.431334 3.754982 11 12 13 14 15 11 H 0.000000 12 H 2.988841 0.000000 13 H 4.957917 3.754982 0.000000 14 H 4.444210 2.545820 1.811644 0.000000 15 H 3.754982 3.372779 2.988841 2.212337 0.000000 16 H 4.249254 4.444210 2.554365 2.988841 1.811644 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 1.203752 1.077288 0.181196 2 6 0 0.000000 1.388585 -0.421495 3 6 0 -1.203752 1.077288 0.181196 4 6 0 -1.203752 -1.077288 0.181196 5 6 0 0.000000 -1.388585 -0.421495 6 6 0 1.203752 -1.077288 0.181196 7 1 0 2.124627 1.277182 -0.333333 8 1 0 0.000000 1.513286 -1.491607 9 1 0 0.000000 -1.513286 -1.491607 10 1 0 1.272910 -1.106168 1.256443 11 1 0 2.124627 -1.277182 -0.333333 12 1 0 1.272910 1.106168 1.256443 13 1 0 -2.124627 1.277182 -0.333333 14 1 0 -1.272910 1.106168 1.256443 15 1 0 -1.272910 -1.106168 1.256443 16 1 0 -2.124627 -1.277182 -0.333333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361069 3.7369851 2.3794956 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 228.6113329802 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) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.602436759 A.U. after 9 cycles Convg = 0.9514D-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 -0.001200510 -0.000835699 -0.000960698 2 6 -0.000420165 -0.004328639 -0.001012049 3 6 0.000020548 -0.000817040 -0.001547443 4 6 -0.000065712 0.000463525 -0.001686234 5 6 -0.000975692 0.003918362 -0.001905875 6 6 -0.001286770 0.000444866 -0.001099488 7 1 -0.000092799 -0.000326766 0.000249438 8 1 -0.000645611 0.002476737 -0.001264798 9 1 -0.000293349 -0.002752721 -0.000698019 10 1 0.001527542 -0.000109443 0.002301584 11 1 -0.000138872 0.000357196 0.000175309 12 1 0.001466326 0.000799338 0.002203088 13 1 0.000260782 -0.000321363 0.000079534 14 1 0.000784179 0.000788914 0.002530875 15 1 0.000845395 -0.000119867 0.002629371 16 1 0.000214709 0.000362599 0.000005405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328639 RMS 0.001441271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002705399 RMS 0.000790751 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 --- -0.20700 -0.04096 -0.02089 0.01287 0.01327 Eigenvalues --- 0.01668 0.02239 0.02433 0.02442 0.02556 Eigenvalues --- 0.02772 0.02935 0.03100 0.03160 0.03732 Eigenvalues --- 0.05672 0.05839 0.06027 0.06084 0.06929 Eigenvalues --- 0.06997 0.07022 0.09494 0.12035 0.12605 Eigenvalues --- 0.12948 0.17397 0.29792 0.32187 0.35851 Eigenvalues --- 0.37404 0.38053 0.38199 0.38234 0.38710 Eigenvalues --- 0.38739 0.38878 0.38931 0.39503 0.40765 Eigenvalues --- 0.44176 0.482541000.000001000.000001000.00000 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 0.22736 -0.00194 -0.00356 -0.22736 0.00000 R6 R7 R8 R9 R10 1 0.57117 0.00194 0.00356 -0.22736 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22736 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57117 -0.03349 -0.02818 0.00531 0.00000 A5 A6 A7 A8 A9 1 -0.00530 0.00530 -0.09213 0.03349 0.02818 A10 A11 A12 A13 A14 1 -0.00167 -0.01741 -0.00531 -0.09213 -0.01741 A15 A16 A17 A18 A19 1 -0.00167 0.02818 0.03349 -0.00531 0.00000 A20 A21 A22 A23 A24 1 0.00530 -0.00530 -0.02818 -0.03349 0.00531 A25 A26 A27 A28 A29 1 0.09213 0.00167 0.01741 0.09213 0.01741 A30 D1 D2 D3 D4 1 0.00167 0.09822 0.09703 -0.01942 -0.02061 D5 D6 D7 D8 D9 1 0.04734 0.09822 -0.01942 0.04616 0.09703 D10 D11 D12 D13 D14 1 -0.02061 0.00000 0.00907 -0.00045 0.00045 D15 D16 D17 D18 D19 1 0.00952 0.00000 -0.00907 0.00000 -0.00952 D20 D21 D22 D23 D24 1 -0.04734 -0.04615 0.01942 0.02061 -0.09822 D25 D26 D27 D28 D29 1 -0.09703 0.01942 -0.09822 0.02061 -0.09703 D30 D31 D32 D33 D34 1 0.04734 0.04615 0.00000 0.00907 -0.00045 D35 D36 D37 D38 D39 1 0.00045 0.00952 0.00000 -0.00907 0.00000 D40 D41 D42 1 -0.00952 -0.04734 -0.04616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 0.22736 0.00000 -0.20700 2 R2 0.00416 -0.00194 0.00000 -0.04096 3 R3 0.00346 -0.00356 0.00000 -0.02089 4 R4 -0.06473 -0.22736 0.00000 0.01287 5 R5 0.00000 0.00000 0.00304 0.01327 6 R6 0.57892 0.57117 0.00000 0.01668 7 R7 -0.00416 0.00194 0.00000 0.02239 8 R8 -0.00346 0.00356 0.00000 0.02433 9 R9 -0.06473 -0.22736 -0.00075 0.02442 10 R10 -0.00346 0.00356 0.00000 0.02556 11 R11 -0.00416 0.00194 0.00000 0.02772 12 R12 0.06473 0.22736 0.00000 0.02935 13 R13 0.00000 0.00000 0.00000 0.03100 14 R14 0.00346 -0.00356 0.00000 0.03160 15 R15 0.00416 -0.00194 -0.00094 0.03732 16 R16 -0.57892 -0.57117 0.00000 0.05672 17 A1 -0.04492 -0.03349 0.00000 0.05839 18 A2 -0.02006 -0.02818 0.00084 0.06027 19 A3 -0.01790 0.00531 0.00000 0.06084 20 A4 0.00000 0.00000 0.00000 0.06929 21 A5 -0.00982 -0.00530 -0.00072 0.06997 22 A6 0.00982 0.00530 0.00000 0.07022 23 A7 -0.10805 -0.09213 -0.00034 0.09494 24 A8 0.04492 0.03349 0.00000 0.12035 25 A9 0.02006 0.02818 0.00000 0.12605 26 A10 -0.04565 -0.00167 0.00000 0.12948 27 A11 -0.00919 -0.01741 0.00277 0.17397 28 A12 0.01790 -0.00531 0.00000 0.29792 29 A13 -0.10805 -0.09213 0.00039 0.32187 30 A14 -0.00919 -0.01741 0.00000 0.35851 31 A15 -0.04565 -0.00167 0.00000 0.37404 32 A16 0.02006 0.02818 0.00000 0.38053 33 A17 0.04492 0.03349 0.00000 0.38199 34 A18 0.01790 -0.00531 0.00000 0.38234 35 A19 0.00000 0.00000 0.00157 0.38710 36 A20 0.00982 0.00530 0.00000 0.38739 37 A21 -0.00982 -0.00530 0.00000 0.38878 38 A22 -0.02006 -0.02818 0.00000 0.38931 39 A23 -0.04492 -0.03349 -0.00563 0.39503 40 A24 -0.01790 0.00531 0.00000 0.40765 41 A25 0.10805 0.09213 0.00092 0.44176 42 A26 0.04565 0.00167 -0.00041 0.48254 43 A27 0.00919 0.01741 0.000001000.00000 44 A28 0.10805 0.09213 0.000001000.00000 45 A29 0.00919 0.01741 0.000001000.00000 46 A30 0.04565 0.00167 0.000001000.00000 47 D1 0.16681 0.09822 0.000001000.00000 48 D2 0.16461 0.09703 0.000001000.00000 49 D3 -0.01364 -0.01942 0.000001000.00000 50 D4 -0.01584 -0.02061 0.000001000.00000 51 D5 0.05553 0.04734 0.000001000.00000 52 D6 0.16681 0.09822 0.000001000.00000 53 D7 -0.01364 -0.01942 0.000001000.00000 54 D8 0.05333 0.04616 0.000001000.00000 55 D9 0.16461 0.09703 0.000001000.00000 56 D10 -0.01584 -0.02061 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00031 0.00907 0.000001000.00000 59 D13 0.01113 -0.00045 0.000001000.00000 60 D14 -0.01113 0.00045 0.000001000.00000 61 D15 -0.01082 0.00952 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00031 -0.00907 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01082 -0.00952 0.000001000.00000 66 D20 -0.05553 -0.04734 0.000001000.00000 67 D21 -0.05333 -0.04615 0.000001000.00000 68 D22 0.01364 0.01942 0.000001000.00000 69 D23 0.01584 0.02061 0.000001000.00000 70 D24 -0.16681 -0.09822 0.000001000.00000 71 D25 -0.16461 -0.09703 0.000001000.00000 72 D26 0.01364 0.01942 0.000001000.00000 73 D27 -0.16681 -0.09822 0.000001000.00000 74 D28 0.01584 0.02061 0.000001000.00000 75 D29 -0.16461 -0.09703 0.000001000.00000 76 D30 0.05553 0.04734 0.000001000.00000 77 D31 0.05333 0.04615 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00031 0.00907 0.000001000.00000 80 D34 0.01113 -0.00045 0.000001000.00000 81 D35 -0.01113 0.00045 0.000001000.00000 82 D36 -0.01082 0.00952 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00031 -0.00907 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01082 -0.00952 0.000001000.00000 87 D41 -0.05553 -0.04734 0.000001000.00000 88 D42 -0.05333 -0.04616 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.09619655D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662321 RMS(Int)= 0.00003898 Iteration 2 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 -0.00033 0.00000 -0.00021 -0.00022 2.61086 R2 2.02889 0.00017 0.00000 0.00032 0.00032 2.02921 R3 2.03685 -0.00271 0.00000 -0.00568 -0.00210 2.03475 R4 2.61108 -0.00033 0.00000 -0.00021 -0.00022 2.61086 R5 2.03590 -0.00078 0.00000 -0.00091 -0.00091 2.03499 R6 4.07156 -0.00129 0.00000 -0.01138 -0.01278 4.05878 R7 2.02889 0.00017 0.00000 0.00032 0.00032 2.02921 R8 2.03685 -0.00271 0.00000 -0.00568 -0.00210 2.03475 R9 2.61108 -0.00033 0.00000 -0.00194 -0.00022 2.61086 R10 2.03685 -0.00271 0.00000 -0.00552 -0.00210 2.03475 R11 2.02889 0.00017 0.00000 0.00027 0.00032 2.02921 R12 2.61108 -0.00033 0.00000 -0.00194 -0.00022 2.61086 R13 2.03590 -0.00078 0.00000 -0.00162 -0.00091 2.03499 R14 2.03685 -0.00271 0.00000 -0.00552 -0.00210 2.03475 R15 2.02889 0.00017 0.00000 0.00027 0.00032 2.02921 R16 4.07156 -0.00129 0.00000 -0.01138 -0.01278 4.05878 A1 2.09007 0.00023 0.00000 0.00012 0.00012 2.09019 A2 2.07715 -0.00026 0.00000 -0.00097 -0.00013 2.07702 A3 2.00210 0.00004 0.00000 -0.00011 -0.00251 1.99959 A4 2.11526 0.00182 0.00000 0.00700 0.00696 2.12222 A5 2.04804 -0.00074 0.00000 -0.00170 -0.00171 2.04633 A6 2.04804 -0.00074 0.00000 -0.00170 -0.00171 2.04633 A7 1.79804 -0.00033 0.00000 0.00271 0.00190 1.79995 A8 2.09007 0.00023 0.00000 0.00012 0.00012 2.09019 A9 2.07715 -0.00026 0.00000 -0.00097 -0.00013 2.07702 A10 1.75807 0.00027 0.00000 0.00129 0.00132 1.75940 A11 1.59759 0.00006 0.00000 -0.00236 0.00159 1.59919 A12 2.00210 0.00004 0.00000 -0.00011 -0.00251 1.99959 A13 1.79804 -0.00033 0.00000 -0.00205 0.00190 1.79995 A14 1.59759 0.00006 0.00000 0.00179 0.00159 1.59919 A15 1.75807 0.00027 0.00000 0.00145 0.00132 1.75940 A16 2.07715 -0.00026 0.00000 -0.00176 -0.00013 2.07702 A17 2.09007 0.00023 0.00000 0.00137 0.00012 2.09019 A18 2.00210 0.00004 0.00000 -0.00021 -0.00251 1.99959 A19 2.11526 0.00182 0.00000 0.01240 0.00696 2.12222 A20 2.04804 -0.00074 0.00000 -0.00372 -0.00171 2.04633 A21 2.04804 -0.00074 0.00000 -0.00372 -0.00171 2.04633 A22 2.07715 -0.00026 0.00000 -0.00176 -0.00013 2.07702 A23 2.09007 0.00023 0.00000 0.00137 0.00012 2.09019 A24 2.00210 0.00004 0.00000 -0.00021 -0.00251 1.99959 A25 1.79804 -0.00033 0.00000 0.00271 0.00190 1.79995 A26 1.75807 0.00027 0.00000 0.00129 0.00132 1.75940 A27 1.59759 0.00006 0.00000 -0.00236 0.00159 1.59919 A28 1.79804 -0.00033 0.00000 -0.00205 0.00190 1.79995 A29 1.59759 0.00006 0.00000 0.00179 0.00159 1.59919 A30 1.75807 0.00027 0.00000 0.00145 0.00132 1.75940 D1 3.07877 -0.00007 0.00000 -0.00459 -0.00460 3.07417 D2 0.34585 -0.00082 0.00000 -0.01385 -0.01386 0.33199 D3 -0.58322 -0.00006 0.00000 -0.00665 -0.01062 -0.59384 D4 2.96705 -0.00081 0.00000 -0.01591 -0.01988 2.94717 D5 -1.14796 0.00028 0.00000 0.00814 0.00763 -1.14033 D6 -3.07877 0.00007 0.00000 0.00459 0.00460 -3.07417 D7 0.58322 0.00006 0.00000 0.00665 0.01062 0.59384 D8 1.58496 0.00103 0.00000 0.01741 0.01689 1.60185 D9 -0.34585 0.00082 0.00000 0.01385 0.01386 -0.33199 D10 -2.96705 0.00081 0.00000 0.01591 0.01988 -2.94717 D11 0.00000 0.00000 0.00000 0.00133 0.00000 0.00000 D12 2.09922 -0.00031 0.00000 -0.00033 0.00064 2.09986 D13 -2.16788 -0.00023 0.00000 0.00003 -0.00141 -2.16929 D14 2.16788 0.00023 0.00000 0.00304 0.00141 2.16929 D15 -2.01609 -0.00008 0.00000 0.00138 0.00205 -2.01404 D16 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 D17 -2.09922 0.00031 0.00000 0.00256 -0.00064 -2.09986 D18 0.00000 0.00000 0.00000 0.00090 0.00000 0.00000 D19 2.01609 0.00008 0.00000 0.00125 -0.00205 2.01404 D20 1.14796 -0.00028 0.00000 -0.00342 -0.00763 1.14033 D21 -1.58496 -0.00103 0.00000 -0.01581 -0.01689 -1.60185 D22 -0.58322 -0.00006 0.00000 -0.00375 -0.01062 -0.59384 D23 2.96705 -0.00081 0.00000 -0.01613 -0.01988 2.94717 D24 3.07877 -0.00007 0.00000 -0.00242 -0.00460 3.07417 D25 0.34585 -0.00082 0.00000 -0.01481 -0.01386 0.33199 D26 0.58322 0.00006 0.00000 0.00375 0.01062 0.59384 D27 -3.07877 0.00007 0.00000 0.00242 0.00460 -3.07417 D28 -2.96705 0.00081 0.00000 0.01613 0.01988 -2.94717 D29 -0.34585 0.00082 0.00000 0.01481 0.01386 -0.33199 D30 1.14796 -0.00028 0.00000 -0.00814 -0.00763 1.14033 D31 -1.58496 -0.00103 0.00000 -0.01741 -0.01689 -1.60185 D32 0.00000 0.00000 0.00000 -0.00133 0.00000 0.00000 D33 -2.09922 0.00031 0.00000 0.00033 -0.00064 -2.09986 D34 2.16788 0.00023 0.00000 -0.00003 0.00141 2.16929 D35 -2.16788 -0.00023 0.00000 -0.00304 -0.00141 -2.16929 D36 2.01609 0.00008 0.00000 -0.00138 -0.00205 2.01404 D37 0.00000 0.00000 0.00000 -0.00173 0.00000 0.00000 D38 2.09922 -0.00031 0.00000 -0.00256 0.00064 2.09986 D39 0.00000 0.00000 0.00000 -0.00090 0.00000 0.00000 D40 -2.01609 -0.00008 0.00000 -0.00125 0.00205 -2.01404 D41 -1.14796 0.00028 0.00000 0.00342 0.00763 -1.14033 D42 1.58496 0.00103 0.00000 0.01581 0.01689 1.60185 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.030611 0.001800 NO RMS Displacement 0.006663 0.001200 NO Predicted change in Energy=-2.317324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001188 0.429337 2.393462 2 6 0 -1.679841 0.832322 2.371328 3 6 0 -0.827356 0.462555 1.348887 4 6 0 -0.683841 -1.667981 1.579799 5 6 0 -1.494386 -1.920829 2.669720 6 6 0 -2.857672 -1.701199 2.624373 7 1 0 -3.621331 0.681515 3.233046 8 1 0 -1.232207 1.106464 3.311604 9 1 0 -1.027917 -1.926294 3.640300 10 1 0 -3.382828 -1.867655 1.699233 11 1 0 -3.450911 -1.848429 3.507246 12 1 0 -3.530427 0.323518 1.461749 13 1 0 0.209067 0.740048 1.392454 14 1 0 -1.221519 0.358800 0.352268 15 1 0 -1.073920 -1.832372 0.589752 16 1 0 0.379487 -1.789897 1.666654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381609 0.000000 3 C 2.412008 1.381609 0.000000 4 C 3.229688 2.805361 2.147813 0.000000 5 C 2.805361 2.775477 2.805361 1.381609 0.000000 6 C 2.147813 2.805361 3.229688 2.412008 1.381609 7 H 1.073812 2.129480 3.377024 4.108796 3.407848 8 H 2.104942 1.076870 2.104942 3.316232 3.105681 9 H 3.316232 3.105681 3.316232 2.104942 1.076870 10 H 2.429768 3.262170 3.476069 2.708997 2.123884 11 H 2.575070 3.407848 4.108796 3.377024 2.129480 12 H 1.076745 2.123884 2.708997 3.476069 3.262170 13 H 3.377024 2.129480 1.073812 2.575070 3.407848 14 H 2.708997 2.123884 1.076745 2.429768 3.262170 15 H 3.476069 3.262170 2.429768 1.076745 2.123884 16 H 4.108796 3.407848 2.575070 1.073812 2.129480 6 7 8 9 10 6 C 0.000000 7 H 2.575070 0.000000 8 H 3.316232 2.427893 0.000000 9 H 2.104942 3.700313 3.057351 0.000000 10 H 1.076745 2.984582 4.008777 3.052340 0.000000 11 H 1.073812 2.550460 3.700313 2.427893 1.809396 12 H 2.429768 1.809396 3.052340 4.008777 2.208941 13 H 4.108796 4.250077 2.427893 3.700313 4.449262 14 H 3.476069 3.763259 3.052340 4.008777 3.382702 15 H 2.708997 4.449262 4.008777 3.052340 2.561884 16 H 3.377024 4.956612 3.700313 2.427893 3.763259 11 12 13 14 15 11 H 0.000000 12 H 2.984582 0.000000 13 H 4.956612 3.763259 0.000000 14 H 4.449262 2.561884 1.809396 0.000000 15 H 3.763259 3.382702 2.984582 2.208941 0.000000 16 H 4.250077 4.449262 2.550460 2.984582 1.809396 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 1.206004 1.073907 0.179630 2 6 0 0.000000 1.387739 -0.416950 3 6 0 -1.206004 1.073907 0.179630 4 6 0 -1.206004 -1.073907 0.179630 5 6 0 0.000000 -1.387739 -0.416950 6 6 0 1.206004 -1.073907 0.179630 7 1 0 2.125038 1.275230 -0.337978 8 1 0 0.000000 1.528675 -1.484557 9 1 0 0.000000 -1.528675 -1.484557 10 1 0 1.280942 -1.104471 1.253329 11 1 0 2.125038 -1.275230 -0.337978 12 1 0 1.280942 1.104471 1.253329 13 1 0 -2.125038 1.275230 -0.337978 14 1 0 -1.280942 1.104471 1.253329 15 1 0 -1.280942 -1.104471 1.253329 16 1 0 -2.125038 -1.275230 -0.337978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291674 3.7515745 2.3794524 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 228.6951035350 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) (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) = -231.602652453 A.U. after 9 cycles Convg = 0.3933D-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 -0.000984345 -0.000553747 -0.001263239 2 6 0.000021669 -0.002457022 -0.000033041 3 6 -0.000357619 -0.000544170 -0.001564395 4 6 -0.000404086 0.000145653 -0.001639160 5 6 -0.000303761 0.002374108 -0.000556648 6 6 -0.001030812 0.000136076 -0.001338004 7 1 0.000179144 -0.000121752 0.000250226 8 1 -0.000346970 0.001690277 -0.000668316 9 1 -0.000110201 -0.001824650 -0.000287361 10 1 0.001159154 0.000109132 0.001405716 11 1 0.000157809 0.000194969 0.000215899 12 1 0.001143074 0.000347853 0.001379843 13 1 0.000086475 -0.000123168 0.000294756 14 1 0.000354624 0.000335804 0.001758711 15 1 0.000370704 0.000097084 0.001784584 16 1 0.000065140 0.000193553 0.000260429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457022 RMS 0.000959329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001790012 RMS 0.000473143 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 9 10 11 12 13 Eigenvalues --- -0.20695 -0.04094 -0.02092 0.01287 0.01481 Eigenvalues --- 0.01668 0.02238 0.02374 0.02433 0.02555 Eigenvalues --- 0.02771 0.02935 0.03099 0.03161 0.03724 Eigenvalues --- 0.05670 0.05837 0.06083 0.06098 0.06929 Eigenvalues --- 0.06985 0.07015 0.09481 0.12094 0.12639 Eigenvalues --- 0.12933 0.17794 0.29791 0.32201 0.35851 Eigenvalues --- 0.37408 0.38053 0.38199 0.38234 0.38716 Eigenvalues --- 0.38739 0.38878 0.38931 0.39556 0.40767 Eigenvalues --- 0.44223 0.482791000.000001000.000001000.00000 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 0.22733 -0.00194 -0.00356 -0.22733 0.00000 R6 R7 R8 R9 R10 1 0.57149 0.00194 0.00356 -0.22733 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22733 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57149 -0.03372 -0.02844 0.00517 0.00000 A5 A6 A7 A8 A9 1 -0.00527 0.00527 -0.09207 0.03372 0.02844 A10 A11 A12 A13 A14 1 -0.00200 -0.01712 -0.00517 -0.09207 -0.01711 A15 A16 A17 A18 A19 1 -0.00200 0.02844 0.03372 -0.00517 0.00000 A20 A21 A22 A23 A24 1 0.00527 -0.00527 -0.02844 -0.03372 0.00517 A25 A26 A27 A28 A29 1 0.09207 0.00200 0.01711 0.09207 0.01712 A30 D1 D2 D3 D4 1 0.00200 0.09799 0.09685 -0.01954 -0.02069 D5 D6 D7 D8 D9 1 0.04677 0.09799 -0.01954 0.04562 0.09685 D10 D11 D12 D13 D14 1 -0.02069 0.00000 0.00910 -0.00029 0.00029 D15 D16 D17 D18 D19 1 0.00939 0.00000 -0.00910 0.00000 -0.00939 D20 D21 D22 D23 D24 1 -0.04677 -0.04562 0.01954 0.02069 -0.09799 D25 D26 D27 D28 D29 1 -0.09685 0.01954 -0.09799 0.02069 -0.09685 D30 D31 D32 D33 D34 1 0.04677 0.04562 0.00000 0.00910 -0.00029 D35 D36 D37 D38 D39 1 0.00029 0.00939 0.00000 -0.00910 0.00000 D40 D41 D42 1 -0.00939 -0.04677 -0.04562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06466 0.22733 0.00000 -0.20695 2 R2 0.00416 -0.00194 0.00000 -0.04094 3 R3 0.00346 -0.00356 0.00000 -0.02092 4 R4 -0.06466 -0.22733 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00188 0.01481 6 R6 0.57921 0.57149 0.00000 0.01668 7 R7 -0.00416 0.00194 0.00000 0.02238 8 R8 -0.00346 0.00356 -0.00059 0.02374 9 R9 -0.06466 -0.22733 0.00000 0.02433 10 R10 -0.00346 0.00356 0.00000 0.02555 11 R11 -0.00416 0.00194 0.00000 0.02771 12 R12 0.06466 0.22733 0.00000 0.02935 13 R13 0.00000 0.00000 0.00000 0.03099 14 R14 0.00346 -0.00356 0.00000 0.03161 15 R15 0.00416 -0.00194 -0.00061 0.03724 16 R16 -0.57921 -0.57149 0.00000 0.05670 17 A1 -0.04531 -0.03372 0.00000 0.05837 18 A2 -0.02040 -0.02844 0.00000 0.06083 19 A3 -0.01809 0.00517 0.00090 0.06098 20 A4 0.00000 0.00000 0.00000 0.06929 21 A5 -0.00975 -0.00527 -0.00063 0.06985 22 A6 0.00975 0.00527 0.00000 0.07015 23 A7 -0.10812 -0.09207 -0.00028 0.09481 24 A8 0.04531 0.03372 0.00000 0.12094 25 A9 0.02040 0.02844 0.00000 0.12639 26 A10 -0.04592 -0.00200 0.00000 0.12933 27 A11 -0.00883 -0.01712 0.00043 0.17794 28 A12 0.01809 -0.00517 0.00000 0.29791 29 A13 -0.10812 -0.09207 -0.00009 0.32201 30 A14 -0.00883 -0.01711 0.00000 0.35851 31 A15 -0.04592 -0.00200 0.00000 0.37408 32 A16 0.02040 0.02844 0.00000 0.38053 33 A17 0.04531 0.03372 0.00000 0.38199 34 A18 0.01809 -0.00517 0.00000 0.38234 35 A19 0.00000 0.00000 0.00079 0.38716 36 A20 0.00975 0.00527 0.00000 0.38739 37 A21 -0.00975 -0.00527 0.00000 0.38878 38 A22 -0.02040 -0.02844 0.00000 0.38931 39 A23 -0.04531 -0.03372 -0.00339 0.39556 40 A24 -0.01809 0.00517 0.00000 0.40767 41 A25 0.10812 0.09207 0.00121 0.44223 42 A26 0.04592 0.00200 -0.00062 0.48279 43 A27 0.00883 0.01711 0.000001000.00000 44 A28 0.10812 0.09207 0.000001000.00000 45 A29 0.00883 0.01712 0.000001000.00000 46 A30 0.04592 0.00200 0.000001000.00000 47 D1 0.16656 0.09799 0.000001000.00000 48 D2 0.16444 0.09685 0.000001000.00000 49 D3 -0.01381 -0.01954 0.000001000.00000 50 D4 -0.01593 -0.02069 0.000001000.00000 51 D5 0.05492 0.04677 0.000001000.00000 52 D6 0.16656 0.09799 0.000001000.00000 53 D7 -0.01381 -0.01954 0.000001000.00000 54 D8 0.05280 0.04562 0.000001000.00000 55 D9 0.16444 0.09685 0.000001000.00000 56 D10 -0.01593 -0.02069 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00039 0.00910 0.000001000.00000 59 D13 0.01135 -0.00029 0.000001000.00000 60 D14 -0.01135 0.00029 0.000001000.00000 61 D15 -0.01096 0.00939 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00039 -0.00910 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01096 -0.00939 0.000001000.00000 66 D20 -0.05492 -0.04677 0.000001000.00000 67 D21 -0.05280 -0.04562 0.000001000.00000 68 D22 0.01381 0.01954 0.000001000.00000 69 D23 0.01593 0.02069 0.000001000.00000 70 D24 -0.16656 -0.09799 0.000001000.00000 71 D25 -0.16444 -0.09685 0.000001000.00000 72 D26 0.01381 0.01954 0.000001000.00000 73 D27 -0.16656 -0.09799 0.000001000.00000 74 D28 0.01593 0.02069 0.000001000.00000 75 D29 -0.16444 -0.09685 0.000001000.00000 76 D30 0.05492 0.04677 0.000001000.00000 77 D31 0.05280 0.04562 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00039 0.00910 0.000001000.00000 80 D34 0.01135 -0.00029 0.000001000.00000 81 D35 -0.01135 0.00029 0.000001000.00000 82 D36 -0.01096 0.00939 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00039 -0.00910 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01096 -0.00939 0.000001000.00000 87 D41 -0.05492 -0.04677 0.000001000.00000 88 D42 -0.05280 -0.04562 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.09369657D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524847 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00038 0.00000 0.00100 0.00100 2.61186 R2 2.02921 0.00006 0.00000 0.00019 0.00019 2.02941 R3 2.03475 -0.00179 0.00000 -0.00425 0.00220 2.03695 R4 2.61086 -0.00038 0.00000 0.00100 0.00100 2.61186 R5 2.03499 -0.00030 0.00000 0.00039 0.00039 2.03538 R6 4.05878 -0.00072 0.00000 -0.00764 -0.01016 4.04862 R7 2.02921 0.00006 0.00000 0.00019 0.00019 2.02941 R8 2.03475 -0.00179 0.00000 -0.00425 0.00220 2.03695 R9 2.61086 -0.00038 0.00000 -0.00211 0.00100 2.61186 R10 2.03475 -0.00179 0.00000 -0.00396 0.00220 2.03695 R11 2.02921 0.00006 0.00000 0.00010 0.00019 2.02941 R12 2.61086 -0.00038 0.00000 -0.00211 0.00100 2.61186 R13 2.03499 -0.00030 0.00000 -0.00088 0.00039 2.03538 R14 2.03475 -0.00179 0.00000 -0.00396 0.00220 2.03695 R15 2.02921 0.00006 0.00000 0.00010 0.00019 2.02941 R16 4.05878 -0.00072 0.00000 -0.00764 -0.01016 4.04862 A1 2.09019 -0.00003 0.00000 -0.00245 -0.00247 2.08772 A2 2.07702 -0.00019 0.00000 -0.00046 0.00101 2.07804 A3 1.99959 0.00019 0.00000 0.00170 -0.00261 1.99699 A4 2.12222 0.00024 0.00000 -0.00429 -0.00430 2.11792 A5 2.04633 -0.00002 0.00000 0.00277 0.00278 2.04911 A6 2.04633 -0.00002 0.00000 0.00277 0.00278 2.04911 A7 1.79995 0.00003 0.00000 0.00623 0.00483 1.80477 A8 2.09019 -0.00003 0.00000 -0.00245 -0.00247 2.08772 A9 2.07702 -0.00019 0.00000 -0.00046 0.00101 2.07804 A10 1.75940 0.00017 0.00000 0.00227 0.00231 1.76171 A11 1.59919 -0.00016 0.00000 -0.00639 0.00070 1.59989 A12 1.99959 0.00019 0.00000 0.00170 -0.00261 1.99699 A13 1.79995 0.00003 0.00000 -0.00231 0.00483 1.80477 A14 1.59919 -0.00016 0.00000 0.00106 0.00070 1.59989 A15 1.75940 0.00017 0.00000 0.00255 0.00231 1.76171 A16 2.07702 -0.00019 0.00000 -0.00186 0.00101 2.07804 A17 2.09019 -0.00003 0.00000 -0.00020 -0.00247 2.08772 A18 1.99959 0.00019 0.00000 0.00151 -0.00261 1.99699 A19 2.12222 0.00024 0.00000 0.00545 -0.00430 2.11792 A20 2.04633 -0.00002 0.00000 -0.00091 0.00278 2.04911 A21 2.04633 -0.00002 0.00000 -0.00091 0.00278 2.04911 A22 2.07702 -0.00019 0.00000 -0.00186 0.00101 2.07804 A23 2.09019 -0.00003 0.00000 -0.00020 -0.00247 2.08772 A24 1.99959 0.00019 0.00000 0.00151 -0.00261 1.99699 A25 1.79995 0.00003 0.00000 0.00623 0.00483 1.80477 A26 1.75940 0.00017 0.00000 0.00227 0.00231 1.76171 A27 1.59919 -0.00016 0.00000 -0.00639 0.00070 1.59989 A28 1.79995 0.00003 0.00000 -0.00231 0.00483 1.80477 A29 1.59919 -0.00016 0.00000 0.00106 0.00070 1.59989 A30 1.75940 0.00017 0.00000 0.00255 0.00231 1.76171 D1 3.07417 0.00002 0.00000 -0.00259 -0.00259 3.07158 D2 0.33199 -0.00049 0.00000 -0.00679 -0.00680 0.32519 D3 -0.59384 0.00003 0.00000 -0.00462 -0.01176 -0.60560 D4 2.94717 -0.00048 0.00000 -0.00882 -0.01597 2.93120 D5 -1.14033 0.00020 0.00000 0.00863 0.00768 -1.13264 D6 -3.07417 -0.00002 0.00000 0.00259 0.00259 -3.07158 D7 0.59384 -0.00003 0.00000 0.00462 0.01176 0.60560 D8 1.60185 0.00071 0.00000 0.01284 0.01189 1.61374 D9 -0.33199 0.00049 0.00000 0.00679 0.00680 -0.32519 D10 -2.94717 0.00048 0.00000 0.00882 0.01597 -2.93120 D11 0.00000 0.00000 0.00000 0.00238 0.00000 0.00000 D12 2.09986 -0.00023 0.00000 0.00035 0.00208 2.10194 D13 -2.16929 -0.00005 0.00000 0.00245 -0.00015 -2.16943 D14 2.16929 0.00005 0.00000 0.00305 0.00015 2.16943 D15 -2.01404 -0.00018 0.00000 0.00102 0.00223 -2.01181 D16 0.00000 0.00000 0.00000 0.00312 0.00000 0.00000 D17 -2.09986 0.00023 0.00000 0.00363 -0.00208 -2.10194 D18 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 D19 2.01404 0.00018 0.00000 0.00370 -0.00223 2.01181 D20 1.14033 -0.00020 0.00000 -0.00013 -0.00768 1.13264 D21 -1.60185 -0.00071 0.00000 -0.00996 -0.01189 -1.61374 D22 -0.59384 0.00003 0.00000 0.00060 -0.01176 -0.60560 D23 2.94717 -0.00048 0.00000 -0.00923 -0.01597 2.93120 D24 3.07417 0.00002 0.00000 0.00132 -0.00259 3.07158 D25 0.33199 -0.00049 0.00000 -0.00851 -0.00680 0.32519 D26 0.59384 -0.00003 0.00000 -0.00060 0.01176 0.60560 D27 -3.07417 -0.00002 0.00000 -0.00132 0.00259 -3.07158 D28 -2.94717 0.00048 0.00000 0.00923 0.01597 -2.93120 D29 -0.33199 0.00049 0.00000 0.00851 0.00680 -0.32519 D30 1.14033 -0.00020 0.00000 -0.00863 -0.00768 1.13264 D31 -1.60185 -0.00071 0.00000 -0.01284 -0.01189 -1.61374 D32 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D33 -2.09986 0.00023 0.00000 -0.00035 -0.00208 -2.10194 D34 2.16929 0.00005 0.00000 -0.00245 0.00015 2.16943 D35 -2.16929 -0.00005 0.00000 -0.00305 -0.00015 -2.16943 D36 2.01404 0.00018 0.00000 -0.00102 -0.00223 2.01181 D37 0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 D38 2.09986 -0.00023 0.00000 -0.00363 0.00208 2.10194 D39 0.00000 0.00000 0.00000 -0.00161 0.00000 0.00000 D40 -2.01404 -0.00018 0.00000 -0.00370 0.00223 -2.01181 D41 -1.14033 0.00020 0.00000 0.00013 0.00768 -1.13264 D42 1.60185 0.00071 0.00000 0.00996 0.01189 1.61374 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.033592 0.001800 NO RMS Displacement 0.005507 0.001200 NO Predicted change in Energy=-3.940017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999444 0.426880 2.394721 2 6 0 -1.679557 0.836375 2.372049 3 6 0 -0.827401 0.460071 1.351006 4 6 0 -0.684245 -1.665131 1.581339 5 6 0 -1.493577 -1.924561 2.671284 6 6 0 -2.856289 -1.698322 2.625054 7 1 0 -3.619784 0.681443 3.233571 8 1 0 -1.233591 1.124128 3.309285 9 1 0 -1.026914 -1.944070 3.641822 10 1 0 -3.383773 -1.865716 1.700056 11 1 0 -3.449395 -1.848043 3.507722 12 1 0 -3.531119 0.321691 1.462980 13 1 0 0.208514 0.739944 1.393989 14 1 0 -1.220081 0.357006 0.352475 15 1 0 -1.072735 -1.830401 0.589550 16 1 0 0.378902 -1.789542 1.668140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382137 0.000000 3 C 2.410024 1.382137 0.000000 4 C 3.224631 2.805957 2.142435 0.000000 5 C 2.805957 2.783324 2.805957 1.382137 0.000000 6 C 2.142435 2.805957 3.224631 2.410024 1.382137 7 H 1.073915 2.128546 3.374977 4.105323 3.410012 8 H 2.107325 1.077079 2.107325 3.326791 3.125562 9 H 3.326791 3.125562 3.326791 2.107325 1.077079 10 H 2.426163 3.264540 3.473638 2.709572 2.125933 11 H 2.572256 3.410012 4.105323 3.374977 2.128546 12 H 1.077907 2.125933 2.709572 3.473638 3.264540 13 H 3.374977 2.128546 1.073915 2.572256 3.410012 14 H 2.709572 2.125933 1.077907 2.426163 3.264540 15 H 3.473638 3.264540 2.426163 1.077907 2.125933 16 H 4.105323 3.410012 2.572256 1.073915 2.128546 6 7 8 9 10 6 C 0.000000 7 H 2.572256 0.000000 8 H 3.326791 2.428090 0.000000 9 H 2.107325 3.712541 3.093078 0.000000 10 H 1.077907 2.982514 4.018964 3.054731 0.000000 11 H 1.073915 2.549998 3.712541 2.428090 1.808943 12 H 2.426163 1.808943 3.054731 4.018964 2.205145 13 H 4.105323 4.247746 2.428090 3.712541 4.448333 14 H 3.473638 3.763582 3.054731 4.018964 3.382016 15 H 2.709572 4.448333 4.018964 3.054731 2.564248 16 H 3.374977 4.954376 3.712541 2.428090 3.763582 11 12 13 14 15 11 H 0.000000 12 H 2.982514 0.000000 13 H 4.954376 3.763582 0.000000 14 H 4.448333 2.564248 1.808943 0.000000 15 H 3.763582 3.382016 2.982514 2.205145 0.000000 16 H 4.247746 4.448333 2.549998 2.982514 1.808943 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 1.205012 1.071218 0.179343 2 6 0 0.000000 1.391662 -0.416949 3 6 0 -1.205012 1.071218 0.179343 4 6 0 -1.205012 -1.071218 0.179343 5 6 0 0.000000 -1.391662 -0.416949 6 6 0 1.205012 -1.071218 0.179343 7 1 0 2.123873 1.274999 -0.337824 8 1 0 0.000000 1.546539 -1.482835 9 1 0 0.000000 -1.546539 -1.482835 10 1 0 1.282124 -1.102573 1.254031 11 1 0 2.123873 -1.274999 -0.337824 12 1 0 1.282124 1.102573 1.254031 13 1 0 -2.123873 1.274999 -0.337824 14 1 0 -1.282124 1.102573 1.254031 15 1 0 -1.282124 -1.102573 1.254031 16 1 0 -2.123873 -1.274999 -0.337824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345003 3.7496916 2.3799703 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 228.6850455362 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) (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) = -231.602686715 A.U. after 9 cycles Convg = 0.4763D-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 -0.001724634 0.000105930 -0.001291117 2 6 -0.000331007 -0.003029577 -0.000785193 3 6 0.000066567 0.000133302 -0.002151828 4 6 0.000114560 -0.000579171 -0.002074609 5 6 -0.000718381 0.002721136 -0.001408466 6 6 -0.001676641 -0.000606542 -0.001213898 7 1 0.000063744 -0.000150012 0.000261972 8 1 -0.000386151 0.000965672 -0.000772898 9 1 -0.000243586 -0.001150767 -0.000543514 10 1 0.001838254 0.000455077 0.001982189 11 1 0.000039525 0.000209531 0.000223004 12 1 0.001853687 0.000225974 0.002007019 13 1 0.000168414 -0.000148413 0.000211675 14 1 0.000403443 0.000203812 0.002703894 15 1 0.000388011 0.000432916 0.002679063 16 1 0.000144195 0.000211131 0.000172707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029577 RMS 0.001226609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002671242 RMS 0.000678105 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 --- -0.20692 -0.04080 -0.02093 0.01287 0.01529 Eigenvalues --- 0.01668 0.02237 0.02409 0.02433 0.02553 Eigenvalues --- 0.02769 0.02934 0.03097 0.03159 0.03759 Eigenvalues --- 0.05664 0.05835 0.06032 0.06081 0.06922 Eigenvalues --- 0.06991 0.07005 0.09481 0.12103 0.12645 Eigenvalues --- 0.12914 0.18116 0.29771 0.32078 0.35851 Eigenvalues --- 0.37407 0.38053 0.38199 0.38234 0.38715 Eigenvalues --- 0.38739 0.38878 0.38931 0.39527 0.40767 Eigenvalues --- 0.44196 0.482621000.000001000.000001000.00000 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 0.22727 -0.00194 -0.00356 -0.22727 0.00000 R6 R7 R8 R9 R10 1 0.57176 0.00194 0.00356 -0.22727 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22727 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57176 -0.03404 -0.02882 0.00492 0.00000 A5 A6 A7 A8 A9 1 -0.00524 0.00524 -0.09178 0.03404 0.02882 A10 A11 A12 A13 A14 1 -0.00229 -0.01713 -0.00492 -0.09178 -0.01713 A15 A16 A17 A18 A19 1 -0.00229 0.02882 0.03404 -0.00492 0.00000 A20 A21 A22 A23 A24 1 0.00524 -0.00524 -0.02882 -0.03404 0.00492 A25 A26 A27 A28 A29 1 0.09178 0.00229 0.01713 0.09178 0.01713 A30 D1 D2 D3 D4 1 0.00229 0.09774 0.09661 -0.01949 -0.02062 D5 D6 D7 D8 D9 1 0.04669 0.09774 -0.01949 0.04556 0.09661 D10 D11 D12 D13 D14 1 -0.02062 0.00000 0.00908 -0.00015 0.00015 D15 D16 D17 D18 D19 1 0.00922 0.00000 -0.00908 0.00000 -0.00922 D20 D21 D22 D23 D24 1 -0.04669 -0.04556 0.01949 0.02062 -0.09774 D25 D26 D27 D28 D29 1 -0.09661 0.01949 -0.09774 0.02062 -0.09661 D30 D31 D32 D33 D34 1 0.04669 0.04556 0.00000 0.00908 -0.00015 D35 D36 D37 D38 D39 1 0.00015 0.00922 0.00000 -0.00908 0.00000 D40 D41 D42 1 -0.00922 -0.04669 -0.04556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.22727 0.00000 -0.20692 2 R2 0.00417 -0.00194 0.00000 -0.04080 3 R3 0.00346 -0.00356 0.00000 -0.02093 4 R4 -0.06463 -0.22727 0.00000 0.01287 5 R5 0.00000 0.00000 0.00093 0.01529 6 R6 0.57928 0.57176 0.00000 0.01668 7 R7 -0.00417 0.00194 0.00000 0.02237 8 R8 -0.00346 0.00356 -0.00035 0.02409 9 R9 -0.06463 -0.22727 0.00000 0.02433 10 R10 -0.00346 0.00356 0.00000 0.02553 11 R11 -0.00417 0.00194 0.00000 0.02769 12 R12 0.06463 0.22727 0.00000 0.02934 13 R13 0.00000 0.00000 0.00000 0.03097 14 R14 0.00346 -0.00356 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00077 0.03759 16 R16 -0.57928 -0.57176 0.00000 0.05664 17 A1 -0.04593 -0.03404 0.00000 0.05835 18 A2 -0.02091 -0.02882 0.00114 0.06032 19 A3 -0.01839 0.00492 0.00000 0.06081 20 A4 0.00000 0.00000 0.00000 0.06922 21 A5 -0.00974 -0.00524 -0.00087 0.06991 22 A6 0.00974 0.00524 0.00000 0.07005 23 A7 -0.10810 -0.09178 -0.00020 0.09481 24 A8 0.04593 0.03404 0.00000 0.12103 25 A9 0.02091 0.02882 0.00000 0.12645 26 A10 -0.04606 -0.00229 0.00000 0.12914 27 A11 -0.00880 -0.01713 0.00204 0.18116 28 A12 0.01839 -0.00492 0.00000 0.29771 29 A13 -0.10810 -0.09178 0.00034 0.32078 30 A14 -0.00880 -0.01713 0.00000 0.35851 31 A15 -0.04606 -0.00229 0.00000 0.37407 32 A16 0.02091 0.02882 0.00000 0.38053 33 A17 0.04593 0.03404 0.00000 0.38199 34 A18 0.01839 -0.00492 0.00000 0.38234 35 A19 0.00000 0.00000 0.00138 0.38715 36 A20 0.00974 0.00524 0.00000 0.38739 37 A21 -0.00974 -0.00524 0.00000 0.38878 38 A22 -0.02091 -0.02882 0.00000 0.38931 39 A23 -0.04593 -0.03404 -0.00535 0.39527 40 A24 -0.01839 0.00492 0.00000 0.40767 41 A25 0.10810 0.09178 0.00129 0.44196 42 A26 0.04606 0.00229 -0.00056 0.48262 43 A27 0.00880 0.01713 0.000001000.00000 44 A28 0.10810 0.09178 0.000001000.00000 45 A29 0.00880 0.01713 0.000001000.00000 46 A30 0.04606 0.00229 0.000001000.00000 47 D1 0.16631 0.09774 0.000001000.00000 48 D2 0.16420 0.09661 0.000001000.00000 49 D3 -0.01377 -0.01949 0.000001000.00000 50 D4 -0.01587 -0.02062 0.000001000.00000 51 D5 0.05499 0.04669 0.000001000.00000 52 D6 0.16631 0.09774 0.000001000.00000 53 D7 -0.01377 -0.01949 0.000001000.00000 54 D8 0.05289 0.04556 0.000001000.00000 55 D9 0.16420 0.09661 0.000001000.00000 56 D10 -0.01587 -0.02062 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00043 0.00908 0.000001000.00000 59 D13 0.01162 -0.00015 0.000001000.00000 60 D14 -0.01162 0.00015 0.000001000.00000 61 D15 -0.01119 0.00922 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00043 -0.00908 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01119 -0.00922 0.000001000.00000 66 D20 -0.05499 -0.04669 0.000001000.00000 67 D21 -0.05289 -0.04556 0.000001000.00000 68 D22 0.01377 0.01949 0.000001000.00000 69 D23 0.01587 0.02062 0.000001000.00000 70 D24 -0.16631 -0.09774 0.000001000.00000 71 D25 -0.16420 -0.09661 0.000001000.00000 72 D26 0.01377 0.01949 0.000001000.00000 73 D27 -0.16631 -0.09774 0.000001000.00000 74 D28 0.01587 0.02062 0.000001000.00000 75 D29 -0.16420 -0.09661 0.000001000.00000 76 D30 0.05499 0.04669 0.000001000.00000 77 D31 0.05289 0.04556 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00043 0.00908 0.000001000.00000 80 D34 0.01162 -0.00015 0.000001000.00000 81 D35 -0.01162 0.00015 0.000001000.00000 82 D36 -0.01119 0.00922 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00043 -0.00908 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01119 -0.00922 0.000001000.00000 87 D41 -0.05499 -0.04669 0.000001000.00000 88 D42 -0.05289 -0.04556 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07951222D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00352799 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61186 -0.00042 0.00000 0.00009 0.00008 2.61194 R2 2.02941 0.00013 0.00000 0.00015 0.00015 2.02956 R3 2.03695 -0.00267 0.00000 -0.00596 -0.00148 2.03547 R4 2.61186 -0.00042 0.00000 0.00009 0.00008 2.61194 R5 2.03538 -0.00057 0.00000 -0.00037 -0.00037 2.03502 R6 4.04862 -0.00085 0.00000 -0.00593 -0.00769 4.04093 R7 2.02941 0.00013 0.00000 0.00015 0.00015 2.02956 R8 2.03695 -0.00267 0.00000 -0.00596 -0.00148 2.03547 R9 2.61186 -0.00042 0.00000 -0.00210 0.00008 2.61194 R10 2.03695 -0.00267 0.00000 -0.00576 -0.00148 2.03547 R11 2.02941 0.00013 0.00000 0.00009 0.00015 2.02956 R12 2.61186 -0.00042 0.00000 -0.00210 0.00008 2.61194 R13 2.03538 -0.00057 0.00000 -0.00125 -0.00037 2.03502 R14 2.03695 -0.00267 0.00000 -0.00576 -0.00148 2.03547 R15 2.02941 0.00013 0.00000 0.00009 0.00015 2.02956 R16 4.04862 -0.00085 0.00000 -0.00593 -0.00769 4.04093 A1 2.08772 0.00019 0.00000 -0.00026 -0.00026 2.08746 A2 2.07804 -0.00033 0.00000 -0.00177 -0.00076 2.07728 A3 1.99699 0.00024 0.00000 0.00254 -0.00046 1.99653 A4 2.11792 0.00127 0.00000 0.00190 0.00190 2.11982 A5 2.04911 -0.00053 0.00000 -0.00027 -0.00027 2.04884 A6 2.04911 -0.00053 0.00000 -0.00027 -0.00027 2.04884 A7 1.80477 -0.00032 0.00000 0.00221 0.00122 1.80599 A8 2.08772 0.00019 0.00000 -0.00026 -0.00026 2.08746 A9 2.07804 -0.00033 0.00000 -0.00177 -0.00076 2.07728 A10 1.76171 0.00015 0.00000 0.00056 0.00059 1.76230 A11 1.59989 -0.00001 0.00000 -0.00391 0.00102 1.60091 A12 1.99699 0.00024 0.00000 0.00254 -0.00046 1.99653 A13 1.80477 -0.00032 0.00000 -0.00376 0.00122 1.80599 A14 1.59989 -0.00001 0.00000 0.00128 0.00102 1.60091 A15 1.76171 0.00015 0.00000 0.00077 0.00059 1.76230 A16 2.07804 -0.00033 0.00000 -0.00272 -0.00076 2.07728 A17 2.08772 0.00019 0.00000 0.00131 -0.00026 2.08746 A18 1.99699 0.00024 0.00000 0.00240 -0.00046 1.99653 A19 2.11792 0.00127 0.00000 0.00869 0.00190 2.11982 A20 2.04911 -0.00053 0.00000 -0.00285 -0.00027 2.04884 A21 2.04911 -0.00053 0.00000 -0.00285 -0.00027 2.04884 A22 2.07804 -0.00033 0.00000 -0.00272 -0.00076 2.07728 A23 2.08772 0.00019 0.00000 0.00131 -0.00026 2.08746 A24 1.99699 0.00024 0.00000 0.00240 -0.00046 1.99653 A25 1.80477 -0.00032 0.00000 0.00221 0.00122 1.80599 A26 1.76171 0.00015 0.00000 0.00056 0.00059 1.76230 A27 1.59989 -0.00001 0.00000 -0.00391 0.00102 1.60091 A28 1.80477 -0.00032 0.00000 -0.00376 0.00122 1.80599 A29 1.59989 -0.00001 0.00000 0.00128 0.00102 1.60091 A30 1.76171 0.00015 0.00000 0.00077 0.00059 1.76230 D1 3.07158 0.00001 0.00000 -0.00212 -0.00212 3.06946 D2 0.32519 -0.00046 0.00000 -0.00590 -0.00590 0.31929 D3 -0.60560 0.00028 0.00000 -0.00032 -0.00528 -0.61088 D4 2.93120 -0.00019 0.00000 -0.00410 -0.00906 2.92214 D5 -1.13264 0.00004 0.00000 0.00424 0.00358 -1.12906 D6 -3.07158 -0.00001 0.00000 0.00212 0.00212 -3.06946 D7 0.60560 -0.00028 0.00000 0.00032 0.00528 0.61088 D8 1.61374 0.00051 0.00000 0.00802 0.00737 1.62111 D9 -0.32519 0.00046 0.00000 0.00590 0.00590 -0.31929 D10 -2.93120 0.00019 0.00000 0.00410 0.00906 -2.92214 D11 0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 D12 2.10194 -0.00041 0.00000 -0.00149 -0.00028 2.10166 D13 -2.16943 -0.00015 0.00000 0.00135 -0.00044 -2.16988 D14 2.16943 0.00015 0.00000 0.00245 0.00044 2.16988 D15 -2.01181 -0.00026 0.00000 -0.00067 0.00016 -2.01165 D16 0.00000 0.00000 0.00000 0.00218 0.00000 0.00000 D17 -2.10194 0.00041 0.00000 0.00423 0.00028 -2.10166 D18 0.00000 0.00000 0.00000 0.00111 0.00000 0.00000 D19 2.01181 0.00026 0.00000 0.00396 -0.00016 2.01165 D20 1.13264 -0.00004 0.00000 0.00164 -0.00358 1.12906 D21 -1.61374 -0.00051 0.00000 -0.00603 -0.00737 -1.62111 D22 -0.60560 0.00028 0.00000 0.00330 -0.00528 -0.61088 D23 2.93120 -0.00019 0.00000 -0.00437 -0.00906 2.92214 D24 3.07158 0.00001 0.00000 0.00058 -0.00212 3.06946 D25 0.32519 -0.00046 0.00000 -0.00709 -0.00590 0.31929 D26 0.60560 -0.00028 0.00000 -0.00330 0.00528 0.61088 D27 -3.07158 -0.00001 0.00000 -0.00058 0.00212 -3.06946 D28 -2.93120 0.00019 0.00000 0.00437 0.00906 -2.92214 D29 -0.32519 0.00046 0.00000 0.00709 0.00590 -0.31929 D30 1.13264 -0.00004 0.00000 -0.00424 -0.00358 1.12906 D31 -1.61374 -0.00051 0.00000 -0.00802 -0.00737 -1.62111 D32 0.00000 0.00000 0.00000 -0.00163 0.00000 0.00000 D33 -2.10194 0.00041 0.00000 0.00149 0.00028 -2.10166 D34 2.16943 0.00015 0.00000 -0.00135 0.00044 2.16988 D35 -2.16943 -0.00015 0.00000 -0.00245 -0.00044 -2.16988 D36 2.01181 0.00026 0.00000 0.00067 -0.00016 2.01165 D37 0.00000 0.00000 0.00000 -0.00218 0.00000 0.00000 D38 2.10194 -0.00041 0.00000 -0.00423 -0.00028 2.10166 D39 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00000 D40 -2.01181 -0.00026 0.00000 -0.00396 0.00016 -2.01165 D41 -1.13264 0.00004 0.00000 -0.00164 0.00358 -1.12906 D42 1.61374 0.00051 0.00000 0.00603 0.00737 1.62111 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.013647 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-4.995948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999563 0.424958 2.395978 2 6 0 -1.680101 0.835824 2.370898 3 6 0 -0.826297 0.458168 1.351676 4 6 0 -0.683413 -1.662999 1.581572 5 6 0 -1.494173 -1.924345 2.670050 6 6 0 -2.856679 -1.696209 2.625875 7 1 0 -3.618868 0.680301 3.235461 8 1 0 -1.235177 1.130690 3.306194 9 1 0 -1.027571 -1.951291 3.640225 10 1 0 -3.384990 -1.864571 1.702436 11 1 0 -3.448666 -1.846412 3.509311 12 1 0 -3.532208 0.320929 1.465567 13 1 0 0.209444 0.738802 1.395872 14 1 0 -1.217364 0.356303 0.353233 15 1 0 -1.070146 -1.829198 0.590102 16 1 0 0.379646 -1.787911 1.669722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382179 0.000000 3 C 2.411381 1.382179 0.000000 4 C 3.222945 2.803665 2.138368 0.000000 5 C 2.803665 2.782551 2.803665 1.382179 0.000000 6 C 2.138368 2.803665 3.222945 2.411381 1.382179 7 H 1.073996 2.128490 3.375861 4.104058 3.408547 8 H 2.107038 1.076886 2.107038 3.329183 3.131293 9 H 3.329183 3.131293 3.329183 2.107038 1.076886 10 H 2.423118 3.262763 3.473480 2.711781 2.124862 11 H 2.569110 3.408547 4.104058 3.375861 2.128490 12 H 1.077125 2.124862 2.711781 3.473480 3.262763 13 H 3.375861 2.128490 1.073996 2.569110 3.408547 14 H 2.711781 2.124862 1.077125 2.423118 3.262763 15 H 3.473480 3.262763 2.423118 1.077125 2.124862 16 H 4.104058 3.408547 2.569110 1.073996 2.128490 6 7 8 9 10 6 C 0.000000 7 H 2.569110 0.000000 8 H 3.329183 2.426898 0.000000 9 H 2.107038 3.715364 3.106974 0.000000 10 H 1.077125 2.980141 4.020613 3.052863 0.000000 11 H 1.073996 2.547203 3.715364 2.426898 1.808088 12 H 2.423118 1.808088 3.052863 4.020613 2.203223 13 H 4.104058 4.247762 2.426898 3.715364 4.448763 14 H 3.473480 3.765559 3.052863 4.020613 3.383967 15 H 2.711781 4.448763 4.020613 3.052863 2.568471 16 H 3.375861 4.952951 3.715364 2.426898 3.765559 11 12 13 14 15 11 H 0.000000 12 H 2.980141 0.000000 13 H 4.952951 3.765559 0.000000 14 H 4.448763 2.568471 1.808088 0.000000 15 H 3.765559 3.383967 2.980141 2.203223 0.000000 16 H 4.247762 4.448763 2.547203 2.980141 1.808088 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 1.205690 1.069184 0.178804 2 6 0 0.000000 1.391276 -0.415323 3 6 0 -1.205690 1.069184 0.178804 4 6 0 -1.205690 -1.069184 0.178804 5 6 0 0.000000 -1.391276 -0.415323 6 6 0 1.205690 -1.069184 0.178804 7 1 0 2.123881 1.273601 -0.339470 8 1 0 0.000000 1.553487 -1.479921 9 1 0 0.000000 -1.553487 -1.479921 10 1 0 1.284235 -1.101612 1.252572 11 1 0 2.123881 -1.273601 -0.339470 12 1 0 1.284235 1.101612 1.252572 13 1 0 -2.123881 1.273601 -0.339470 14 1 0 -1.284235 1.101612 1.252572 15 1 0 -1.284235 -1.101612 1.252572 16 1 0 -2.123881 -1.273601 -0.339470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332328 3.7575972 2.3812466 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 228.7578046269 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) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (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) = -231.602735627 A.U. after 8 cycles Convg = 0.9053D-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 -0.001447849 0.000368434 -0.001147075 2 6 -0.000188992 -0.002289296 -0.000466108 3 6 -0.000000365 0.000390553 -0.001842623 4 6 0.000077885 -0.000771100 -0.001716721 5 6 -0.000484085 0.002091462 -0.000940903 6 6 -0.001369599 -0.000793219 -0.001021173 7 1 0.000127179 -0.000061118 0.000219105 8 1 -0.000259836 0.000606810 -0.000521439 9 1 -0.000169583 -0.000733027 -0.000376225 10 1 0.001496772 0.000521670 0.001446578 11 1 0.000114793 0.000122752 0.000199177 12 1 0.001531777 0.000002006 0.001502901 13 1 0.000093129 -0.000061639 0.000235467 14 1 0.000216518 -0.000018093 0.002134912 15 1 0.000181513 0.000501572 0.002078589 16 1 0.000080743 0.000122232 0.000215539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289296 RMS 0.000971318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002055860 RMS 0.000512228 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 10 11 12 13 14 15 Eigenvalues --- -0.20690 -0.04077 -0.02094 0.01287 0.01608 Eigenvalues --- 0.01668 0.02236 0.02433 0.02437 0.02552 Eigenvalues --- 0.02768 0.02934 0.03096 0.03159 0.03722 Eigenvalues --- 0.05663 0.05834 0.06039 0.06081 0.06922 Eigenvalues --- 0.06998 0.07002 0.09483 0.12124 0.12658 Eigenvalues --- 0.12906 0.18330 0.29768 0.31794 0.35851 Eigenvalues --- 0.37409 0.38053 0.38199 0.38234 0.38717 Eigenvalues --- 0.38739 0.38878 0.38931 0.39513 0.40769 Eigenvalues --- 0.44058 0.481381000.000001000.000001000.00000 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 0.22726 -0.00194 -0.00355 -0.22726 0.00000 R6 R7 R8 R9 R10 1 0.57190 0.00194 0.00355 -0.22726 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22726 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57190 -0.03416 -0.02898 0.00482 0.00000 A5 A6 A7 A8 A9 1 -0.00523 0.00523 -0.09173 0.03416 0.02898 A10 A11 A12 A13 A14 1 -0.00245 -0.01709 -0.00482 -0.09173 -0.01709 A15 A16 A17 A18 A19 1 -0.00245 0.02898 0.03416 -0.00482 0.00000 A20 A21 A22 A23 A24 1 0.00523 -0.00523 -0.02898 -0.03416 0.00482 A25 A26 A27 A28 A29 1 0.09173 0.00245 0.01709 0.09173 0.01709 A30 D1 D2 D3 D4 1 0.00245 0.09763 0.09651 -0.01949 -0.02061 D5 D6 D7 D8 D9 1 0.04648 0.09763 -0.01949 0.04536 0.09651 D10 D11 D12 D13 D14 1 -0.02060 0.00000 0.00907 -0.00009 0.00009 D15 D16 D17 D18 D19 1 0.00916 0.00000 -0.00907 0.00000 -0.00916 D20 D21 D22 D23 D24 1 -0.04648 -0.04536 0.01949 0.02061 -0.09763 D25 D26 D27 D28 D29 1 -0.09651 0.01949 -0.09763 0.02060 -0.09651 D30 D31 D32 D33 D34 1 0.04648 0.04536 0.00000 0.00907 -0.00009 D35 D36 D37 D38 D39 1 0.00009 0.00916 0.00000 -0.00907 0.00000 D40 D41 D42 1 -0.00916 -0.04648 -0.04536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.22726 0.00000 -0.20690 2 R2 0.00417 -0.00194 0.00000 -0.04077 3 R3 0.00346 -0.00355 0.00000 -0.02094 4 R4 -0.06460 -0.22726 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00041 0.01608 6 R6 0.57939 0.57190 0.00000 0.01668 7 R7 -0.00417 0.00194 0.00000 0.02236 8 R8 -0.00346 0.00355 0.00000 0.02433 9 R9 -0.06460 -0.22726 0.00046 0.02437 10 R10 -0.00346 0.00355 0.00000 0.02552 11 R11 -0.00417 0.00194 0.00000 0.02768 12 R12 0.06460 0.22726 0.00000 0.02934 13 R13 0.00000 0.00000 0.00000 0.03096 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00067 0.03722 16 R16 -0.57939 -0.57190 0.00000 0.05663 17 A1 -0.04614 -0.03416 0.00000 0.05834 18 A2 -0.02111 -0.02898 0.00107 0.06039 19 A3 -0.01853 0.00482 0.00000 0.06081 20 A4 0.00000 0.00000 0.00000 0.06922 21 A5 -0.00973 -0.00523 -0.00072 0.06998 22 A6 0.00973 0.00523 0.00000 0.07002 23 A7 -0.10813 -0.09173 -0.00017 0.09483 24 A8 0.04614 0.03416 0.00000 0.12124 25 A9 0.02111 0.02898 0.00000 0.12658 26 A10 -0.04618 -0.00245 0.00000 0.12906 27 A11 -0.00874 -0.01709 0.00122 0.18330 28 A12 0.01853 -0.00482 0.00000 0.29768 29 A13 -0.10813 -0.09173 0.00025 0.31794 30 A14 -0.00874 -0.01709 0.00000 0.35851 31 A15 -0.04618 -0.00245 0.00000 0.37409 32 A16 0.02111 0.02898 0.00000 0.38053 33 A17 0.04614 0.03416 0.00000 0.38199 34 A18 0.01853 -0.00482 0.00000 0.38234 35 A19 0.00000 0.00000 0.00102 0.38717 36 A20 0.00973 0.00523 0.00000 0.38739 37 A21 -0.00973 -0.00523 0.00000 0.38878 38 A22 -0.02111 -0.02898 0.00000 0.38931 39 A23 -0.04614 -0.03416 -0.00405 0.39513 40 A24 -0.01853 0.00482 0.00000 0.40769 41 A25 0.10813 0.09173 0.00106 0.44058 42 A26 0.04618 0.00245 -0.00063 0.48138 43 A27 0.00874 0.01709 0.000001000.00000 44 A28 0.10813 0.09173 0.000001000.00000 45 A29 0.00874 0.01709 0.000001000.00000 46 A30 0.04618 0.00245 0.000001000.00000 47 D1 0.16619 0.09763 0.000001000.00000 48 D2 0.16411 0.09651 0.000001000.00000 49 D3 -0.01378 -0.01949 0.000001000.00000 50 D4 -0.01586 -0.02061 0.000001000.00000 51 D5 0.05479 0.04648 0.000001000.00000 52 D6 0.16619 0.09763 0.000001000.00000 53 D7 -0.01378 -0.01949 0.000001000.00000 54 D8 0.05271 0.04536 0.000001000.00000 55 D9 0.16411 0.09651 0.000001000.00000 56 D10 -0.01586 -0.02060 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00045 0.00907 0.000001000.00000 59 D13 0.01170 -0.00009 0.000001000.00000 60 D14 -0.01170 0.00009 0.000001000.00000 61 D15 -0.01125 0.00916 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00045 -0.00907 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01125 -0.00916 0.000001000.00000 66 D20 -0.05479 -0.04648 0.000001000.00000 67 D21 -0.05271 -0.04536 0.000001000.00000 68 D22 0.01378 0.01949 0.000001000.00000 69 D23 0.01586 0.02061 0.000001000.00000 70 D24 -0.16619 -0.09763 0.000001000.00000 71 D25 -0.16411 -0.09651 0.000001000.00000 72 D26 0.01378 0.01949 0.000001000.00000 73 D27 -0.16619 -0.09763 0.000001000.00000 74 D28 0.01586 0.02060 0.000001000.00000 75 D29 -0.16411 -0.09651 0.000001000.00000 76 D30 0.05479 0.04648 0.000001000.00000 77 D31 0.05271 0.04536 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00045 0.00907 0.000001000.00000 80 D34 0.01170 -0.00009 0.000001000.00000 81 D35 -0.01170 0.00009 0.000001000.00000 82 D36 -0.01125 0.00916 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00045 -0.00907 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01125 -0.00916 0.000001000.00000 87 D41 -0.05479 -0.04648 0.000001000.00000 88 D42 -0.05271 -0.04536 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07680144D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224605 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61194 -0.00041 0.00000 -0.00105 -0.00105 2.61089 R2 2.02956 0.00008 0.00000 0.00003 0.00003 2.02959 R3 2.03547 -0.00206 0.00000 -0.00460 -0.00523 2.03024 R4 2.61194 -0.00041 0.00000 -0.00105 -0.00105 2.61089 R5 2.03502 -0.00039 0.00000 -0.00045 -0.00045 2.03457 R6 4.04093 -0.00054 0.00000 -0.00362 -0.00337 4.03755 R7 2.02956 0.00008 0.00000 0.00003 0.00003 2.02959 R8 2.03547 -0.00206 0.00000 -0.00460 -0.00523 2.03024 R9 2.61194 -0.00041 0.00000 -0.00075 -0.00105 2.61089 R10 2.03547 -0.00206 0.00000 -0.00463 -0.00523 2.03024 R11 2.02956 0.00008 0.00000 0.00004 0.00003 2.02959 R12 2.61194 -0.00041 0.00000 -0.00075 -0.00105 2.61089 R13 2.03502 -0.00039 0.00000 -0.00033 -0.00045 2.03457 R14 2.03547 -0.00206 0.00000 -0.00463 -0.00523 2.03024 R15 2.02956 0.00008 0.00000 0.00004 0.00003 2.02959 R16 4.04093 -0.00054 0.00000 -0.00362 -0.00337 4.03755 A1 2.08746 0.00010 0.00000 0.00020 0.00020 2.08766 A2 2.07728 -0.00026 0.00000 -0.00175 -0.00190 2.07538 A3 1.99653 0.00026 0.00000 0.00266 0.00308 1.99961 A4 2.11982 0.00078 0.00000 0.00343 0.00342 2.12324 A5 2.04884 -0.00031 0.00000 -0.00087 -0.00088 2.04797 A6 2.04884 -0.00031 0.00000 -0.00087 -0.00088 2.04797 A7 1.80599 -0.00020 0.00000 -0.00090 -0.00076 1.80523 A8 2.08746 0.00010 0.00000 0.00020 0.00020 2.08766 A9 2.07728 -0.00026 0.00000 -0.00175 -0.00190 2.07538 A10 1.76230 0.00013 0.00000 0.00080 0.00079 1.76309 A11 1.60091 -0.00011 0.00000 -0.00200 -0.00269 1.59822 A12 1.99653 0.00026 0.00000 0.00266 0.00308 1.99961 A13 1.80599 -0.00020 0.00000 -0.00007 -0.00076 1.80523 A14 1.60091 -0.00011 0.00000 -0.00272 -0.00269 1.59822 A15 1.76230 0.00013 0.00000 0.00077 0.00079 1.76309 A16 2.07728 -0.00026 0.00000 -0.00162 -0.00190 2.07538 A17 2.08746 0.00010 0.00000 -0.00002 0.00020 2.08766 A18 1.99653 0.00026 0.00000 0.00268 0.00308 1.99961 A19 2.11982 0.00078 0.00000 0.00248 0.00342 2.12324 A20 2.04884 -0.00031 0.00000 -0.00051 -0.00088 2.04797 A21 2.04884 -0.00031 0.00000 -0.00051 -0.00088 2.04797 A22 2.07728 -0.00026 0.00000 -0.00162 -0.00190 2.07538 A23 2.08746 0.00010 0.00000 -0.00002 0.00020 2.08766 A24 1.99653 0.00026 0.00000 0.00268 0.00308 1.99961 A25 1.80599 -0.00020 0.00000 -0.00090 -0.00076 1.80523 A26 1.76230 0.00013 0.00000 0.00080 0.00079 1.76309 A27 1.60091 -0.00011 0.00000 -0.00200 -0.00269 1.59822 A28 1.80599 -0.00020 0.00000 -0.00007 -0.00076 1.80523 A29 1.60091 -0.00011 0.00000 -0.00272 -0.00269 1.59822 A30 1.76230 0.00013 0.00000 0.00077 0.00079 1.76309 D1 3.06946 0.00005 0.00000 0.00024 0.00024 3.06970 D2 0.31929 -0.00032 0.00000 -0.00433 -0.00433 0.31496 D3 -0.61088 0.00033 0.00000 0.00330 0.00398 -0.60689 D4 2.92214 -0.00004 0.00000 -0.00127 -0.00058 2.92156 D5 -1.12906 0.00001 0.00000 0.00022 0.00031 -1.12875 D6 -3.06946 -0.00005 0.00000 -0.00024 -0.00024 -3.06970 D7 0.61088 -0.00033 0.00000 -0.00330 -0.00398 0.60689 D8 1.62111 0.00038 0.00000 0.00479 0.00488 1.62599 D9 -0.31929 0.00032 0.00000 0.00433 0.00433 -0.31496 D10 -2.92214 0.00004 0.00000 0.00127 0.00058 -2.92156 D11 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D12 2.10166 -0.00034 0.00000 -0.00273 -0.00290 2.09876 D13 -2.16988 -0.00009 0.00000 -0.00050 -0.00025 -2.17013 D14 2.16988 0.00009 0.00000 -0.00003 0.00025 2.17013 D15 -2.01165 -0.00025 0.00000 -0.00253 -0.00265 -2.01430 D16 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D17 -2.10166 0.00034 0.00000 0.00235 0.00290 -2.09876 D18 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D19 2.01165 0.00025 0.00000 0.00207 0.00265 2.01430 D20 1.12906 -0.00001 0.00000 -0.00104 -0.00031 1.12875 D21 -1.62111 -0.00038 0.00000 -0.00506 -0.00488 -1.62599 D22 -0.61088 0.00033 0.00000 0.00279 0.00398 -0.60689 D23 2.92214 -0.00004 0.00000 -0.00123 -0.00058 2.92156 D24 3.06946 0.00005 0.00000 -0.00014 0.00024 3.06970 D25 0.31929 -0.00032 0.00000 -0.00416 -0.00433 0.31496 D26 0.61088 -0.00033 0.00000 -0.00279 -0.00398 0.60689 D27 -3.06946 -0.00005 0.00000 0.00014 -0.00024 -3.06970 D28 -2.92214 0.00004 0.00000 0.00123 0.00058 -2.92156 D29 -0.31929 0.00032 0.00000 0.00416 0.00433 -0.31496 D30 1.12906 -0.00001 0.00000 -0.00022 -0.00031 1.12875 D31 -1.62111 -0.00038 0.00000 -0.00479 -0.00488 -1.62599 D32 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D33 -2.10166 0.00034 0.00000 0.00273 0.00290 -2.09876 D34 2.16988 0.00009 0.00000 0.00050 0.00025 2.17013 D35 -2.16988 -0.00009 0.00000 0.00003 -0.00025 -2.17013 D36 2.01165 0.00025 0.00000 0.00253 0.00265 2.01430 D37 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D38 2.10166 -0.00034 0.00000 -0.00235 -0.00290 2.09876 D39 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D40 -2.01165 -0.00025 0.00000 -0.00207 -0.00265 -2.01430 D41 -1.12906 0.00001 0.00000 0.00104 0.00031 -1.12875 D42 1.62111 0.00038 0.00000 0.00506 0.00488 1.62599 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.007781 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-4.956521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000279 0.424012 2.396004 2 6 0 -1.681007 0.833490 2.368938 3 6 0 -0.825806 0.457241 1.351122 4 6 0 -0.683041 -1.662155 1.580826 5 6 0 -1.495352 -1.922624 2.667651 6 6 0 -2.857515 -1.695383 2.625708 7 1 0 -3.618414 0.680344 3.236065 8 1 0 -1.236712 1.132181 3.303045 9 1 0 -1.028850 -1.953610 3.637490 10 1 0 -3.383470 -1.860454 1.703554 11 1 0 -3.448219 -1.846265 3.509904 12 1 0 -3.530172 0.317384 1.467516 13 1 0 0.209632 0.738841 1.396605 14 1 0 -1.217026 0.352731 0.355998 15 1 0 -1.070324 -1.825106 0.592036 16 1 0 0.379827 -1.787768 1.670443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381623 0.000000 3 C 2.412720 1.381623 0.000000 4 C 3.222763 2.800946 2.136582 0.000000 5 C 2.800946 2.778464 2.800946 1.381623 0.000000 6 C 2.136582 2.800946 3.222763 2.412720 1.381623 7 H 1.074011 2.128123 3.376603 4.104087 3.406747 8 H 2.105800 1.076648 2.105800 3.328800 3.130888 9 H 3.328800 3.130888 3.328800 2.105800 1.076648 10 H 2.417666 3.255526 3.469519 2.710480 2.120929 11 H 2.568187 3.406747 4.104087 3.376603 2.128123 12 H 1.074359 2.120929 2.710480 3.469519 3.255526 13 H 3.376603 2.128123 1.074011 2.568187 3.406747 14 H 2.710480 2.120929 1.074359 2.417666 3.255526 15 H 3.469519 3.255526 2.417666 1.074359 2.120929 16 H 4.104087 3.406747 2.568187 1.074011 2.128123 6 7 8 9 10 6 C 0.000000 7 H 2.568187 0.000000 8 H 3.328800 2.425107 0.000000 9 H 2.105800 3.715467 3.110815 0.000000 10 H 1.074359 2.976482 4.015322 3.048446 0.000000 11 H 1.074011 2.547098 3.715467 2.425107 1.807566 12 H 2.417666 1.807566 3.048446 4.015322 2.195498 13 H 4.104087 4.247466 2.425107 3.715467 4.445327 14 H 3.469519 3.764145 3.048446 4.015322 3.377511 15 H 2.710480 4.445327 4.015322 3.048446 2.566587 16 H 3.376603 4.952644 3.715467 2.425107 3.764145 11 12 13 14 15 11 H 0.000000 12 H 2.976482 0.000000 13 H 4.952644 3.764145 0.000000 14 H 4.445327 2.566587 1.807566 0.000000 15 H 3.764145 3.377511 2.976482 2.195498 0.000000 16 H 4.247466 4.445327 2.547098 2.976482 1.807566 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 1.206360 1.068291 0.178472 2 6 0 0.000000 1.389232 -0.413623 3 6 0 -1.206360 1.068291 0.178472 4 6 0 -1.206360 -1.068291 0.178472 5 6 0 0.000000 -1.389232 -0.413623 6 6 0 1.206360 -1.068291 0.178472 7 1 0 2.123733 1.273549 -0.340946 8 1 0 0.000000 1.555407 -1.477369 9 1 0 0.000000 -1.555407 -1.477369 10 1 0 1.283293 -1.097749 1.249668 11 1 0 2.123733 -1.273549 -0.340946 12 1 0 1.283293 1.097749 1.249668 13 1 0 -2.123733 1.273549 -0.340946 14 1 0 -1.283293 1.097749 1.249668 15 1 0 -1.283293 -1.097749 1.249668 16 1 0 -2.123733 -1.273549 -0.340946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338239 3.7668544 2.3833295 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 228.9074208888 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) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (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) = -231.602786756 A.U. after 8 cycles Convg = 0.8194D-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 -0.000378261 0.000328741 -0.000015728 2 6 0.000200444 -0.000979271 0.000385997 3 6 0.000215792 0.000337819 -0.000301183 4 6 0.000262975 -0.000362626 -0.000225268 5 6 0.000063293 0.001056790 0.000165325 6 6 -0.000331078 -0.000371704 0.000060188 7 1 0.000089074 -0.000024794 0.000068123 8 1 -0.000138130 0.000527846 -0.000270673 9 1 -0.000063035 -0.000586973 -0.000149846 10 1 0.000178352 0.000031988 -0.000087440 11 1 0.000084013 0.000050337 0.000059980 12 1 0.000182256 -0.000025970 -0.000081158 13 1 -0.000001835 -0.000026183 0.000111807 14 1 -0.000176531 -0.000031453 0.000091247 15 1 -0.000180435 0.000026506 0.000084965 16 1 -0.000006896 0.000048948 0.000103664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056790 RMS 0.000297856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233161 RMS 0.000092390 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 10 11 12 13 14 15 16 Eigenvalues --- -0.20689 -0.04080 -0.02095 0.01287 0.01668 Eigenvalues --- 0.01812 0.02237 0.02310 0.02433 0.02553 Eigenvalues --- 0.02769 0.02934 0.03096 0.03159 0.03972 Eigenvalues --- 0.05653 0.05664 0.05834 0.06081 0.06794 Eigenvalues --- 0.06926 0.07005 0.09458 0.12152 0.12674 Eigenvalues --- 0.12908 0.18955 0.29774 0.31204 0.35851 Eigenvalues --- 0.37406 0.38053 0.38199 0.38234 0.38565 Eigenvalues --- 0.38739 0.38852 0.38878 0.38931 0.40763 Eigenvalues --- 0.43855 0.479611000.000001000.000001000.00000 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 0.22727 -0.00194 -0.00355 -0.22727 0.00000 R6 R7 R8 R9 R10 1 0.57192 0.00194 0.00355 -0.22727 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22727 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57192 -0.03416 -0.02872 0.00487 0.00000 A5 A6 A7 A8 A9 1 -0.00526 0.00526 -0.09182 0.03416 0.02872 A10 A11 A12 A13 A14 1 -0.00248 -0.01712 -0.00487 -0.09182 -0.01712 A15 A16 A17 A18 A19 1 -0.00248 0.02872 0.03416 -0.00487 0.00000 A20 A21 A22 A23 A24 1 0.00526 -0.00526 -0.02872 -0.03416 0.00487 A25 A26 A27 A28 A29 1 0.09182 0.00248 0.01712 0.09182 0.01712 A30 D1 D2 D3 D4 1 0.00248 0.09762 0.09652 -0.01950 -0.02061 D5 D6 D7 D8 D9 1 0.04633 0.09762 -0.01950 0.04523 0.09652 D10 D11 D12 D13 D14 1 -0.02061 0.00000 0.00922 0.00001 -0.00001 D15 D16 D17 D18 D19 1 0.00922 0.00000 -0.00922 0.00000 -0.00922 D20 D21 D22 D23 D24 1 -0.04633 -0.04522 0.01950 0.02061 -0.09762 D25 D26 D27 D28 D29 1 -0.09652 0.01950 -0.09762 0.02061 -0.09652 D30 D31 D32 D33 D34 1 0.04633 0.04522 0.00000 0.00922 0.00001 D35 D36 D37 D38 D39 1 -0.00001 0.00922 0.00000 -0.00922 0.00000 D40 D41 D42 1 -0.00922 -0.04633 -0.04523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.22727 0.00000 -0.20689 2 R2 0.00417 -0.00194 0.00000 -0.04080 3 R3 0.00346 -0.00355 0.00000 -0.02095 4 R4 -0.06459 -0.22727 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01668 6 R6 0.57947 0.57192 -0.00039 0.01812 7 R7 -0.00417 0.00194 0.00000 0.02237 8 R8 -0.00346 0.00355 -0.00030 0.02310 9 R9 -0.06459 -0.22727 0.00000 0.02433 10 R10 -0.00346 0.00355 0.00000 0.02553 11 R11 -0.00417 0.00194 0.00000 0.02769 12 R12 0.06459 0.22727 0.00000 0.02934 13 R13 0.00000 0.00000 0.00000 0.03096 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00035 0.03972 16 R16 -0.57947 -0.57192 0.00053 0.05653 17 A1 -0.04612 -0.03416 0.00000 0.05664 18 A2 -0.02080 -0.02872 0.00000 0.05834 19 A3 -0.01843 0.00487 0.00000 0.06081 20 A4 0.00000 0.00000 0.00012 0.06794 21 A5 -0.00974 -0.00526 0.00000 0.06926 22 A6 0.00974 0.00526 0.00000 0.07005 23 A7 -0.10818 -0.09182 -0.00010 0.09458 24 A8 0.04612 0.03416 0.00000 0.12152 25 A9 0.02080 0.02872 0.00000 0.12674 26 A10 -0.04624 -0.00248 0.00000 0.12908 27 A11 -0.00881 -0.01712 -0.00008 0.18955 28 A12 0.01843 -0.00487 0.00000 0.29774 29 A13 -0.10818 -0.09182 -0.00001 0.31204 30 A14 -0.00881 -0.01712 0.00000 0.35851 31 A15 -0.04624 -0.00248 0.00000 0.37406 32 A16 0.02080 0.02872 0.00000 0.38053 33 A17 0.04612 0.03416 0.00000 0.38199 34 A18 0.01843 -0.00487 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00008 0.38565 36 A20 0.00974 0.00526 0.00000 0.38739 37 A21 -0.00974 -0.00526 -0.00009 0.38852 38 A22 -0.02080 -0.02872 0.00000 0.38878 39 A23 -0.04612 -0.03416 0.00000 0.38931 40 A24 -0.01843 0.00487 0.00000 0.40763 41 A25 0.10818 0.09182 -0.00024 0.43855 42 A26 0.04624 0.00248 -0.00003 0.47961 43 A27 0.00881 0.01712 0.000001000.00000 44 A28 0.10818 0.09182 0.000001000.00000 45 A29 0.00881 0.01712 0.000001000.00000 46 A30 0.04624 0.00248 0.000001000.00000 47 D1 0.16616 0.09762 0.000001000.00000 48 D2 0.16411 0.09652 0.000001000.00000 49 D3 -0.01381 -0.01950 0.000001000.00000 50 D4 -0.01586 -0.02061 0.000001000.00000 51 D5 0.05459 0.04633 0.000001000.00000 52 D6 0.16616 0.09762 0.000001000.00000 53 D7 -0.01381 -0.01950 0.000001000.00000 54 D8 0.05254 0.04523 0.000001000.00000 55 D9 0.16411 0.09652 0.000001000.00000 56 D10 -0.01586 -0.02061 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00060 0.00922 0.000001000.00000 59 D13 0.01182 0.00001 0.000001000.00000 60 D14 -0.01182 -0.00001 0.000001000.00000 61 D15 -0.01122 0.00922 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00060 -0.00922 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01122 -0.00922 0.000001000.00000 66 D20 -0.05459 -0.04633 0.000001000.00000 67 D21 -0.05254 -0.04522 0.000001000.00000 68 D22 0.01381 0.01950 0.000001000.00000 69 D23 0.01586 0.02061 0.000001000.00000 70 D24 -0.16616 -0.09762 0.000001000.00000 71 D25 -0.16411 -0.09652 0.000001000.00000 72 D26 0.01381 0.01950 0.000001000.00000 73 D27 -0.16616 -0.09762 0.000001000.00000 74 D28 0.01586 0.02061 0.000001000.00000 75 D29 -0.16411 -0.09652 0.000001000.00000 76 D30 0.05459 0.04633 0.000001000.00000 77 D31 0.05254 0.04522 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00060 0.00922 0.000001000.00000 80 D34 0.01182 0.00001 0.000001000.00000 81 D35 -0.01182 -0.00001 0.000001000.00000 82 D36 -0.01122 0.00922 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00060 -0.00922 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01122 -0.00922 0.000001000.00000 87 D41 -0.05459 -0.04633 0.000001000.00000 88 D42 -0.05254 -0.04523 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.08037094D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126225 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 0.00003 0.00000 0.00036 0.00036 2.61125 R2 2.02959 0.00000 0.00000 -0.00007 -0.00007 2.02952 R3 2.03024 -0.00002 0.00000 -0.00023 0.00082 2.03107 R4 2.61089 0.00003 0.00000 0.00036 0.00036 2.61125 R5 2.03457 -0.00015 0.00000 -0.00008 -0.00008 2.03449 R6 4.03755 0.00005 0.00000 -0.00025 -0.00066 4.03690 R7 2.02959 0.00000 0.00000 -0.00007 -0.00007 2.02952 R8 2.03024 -0.00002 0.00000 -0.00023 0.00082 2.03107 R9 2.61089 0.00003 0.00000 -0.00015 0.00036 2.61125 R10 2.03024 -0.00002 0.00000 -0.00018 0.00082 2.03107 R11 2.02959 0.00000 0.00000 -0.00008 -0.00007 2.02952 R12 2.61089 0.00003 0.00000 -0.00015 0.00036 2.61125 R13 2.03457 -0.00015 0.00000 -0.00028 -0.00008 2.03449 R14 2.03024 -0.00002 0.00000 -0.00018 0.00082 2.03107 R15 2.02959 0.00000 0.00000 -0.00008 -0.00007 2.02952 R16 4.03755 0.00005 0.00000 -0.00025 -0.00066 4.03690 A1 2.08766 0.00000 0.00000 -0.00004 -0.00004 2.08762 A2 2.07538 -0.00009 0.00000 -0.00086 -0.00062 2.07476 A3 1.99961 0.00010 0.00000 0.00116 0.00046 2.00007 A4 2.12324 -0.00003 0.00000 -0.00125 -0.00125 2.12199 A5 2.04797 0.00006 0.00000 0.00104 0.00104 2.04901 A6 2.04797 0.00006 0.00000 0.00104 0.00104 2.04901 A7 1.80523 0.00000 0.00000 0.00079 0.00056 1.80579 A8 2.08766 0.00000 0.00000 -0.00004 -0.00004 2.08762 A9 2.07538 -0.00009 0.00000 -0.00086 -0.00062 2.07476 A10 1.76309 0.00005 0.00000 0.00001 0.00001 1.76311 A11 1.59822 -0.00006 0.00000 -0.00136 -0.00020 1.59802 A12 1.99961 0.00010 0.00000 0.00116 0.00046 2.00007 A13 1.80523 0.00000 0.00000 -0.00061 0.00056 1.80579 A14 1.59822 -0.00006 0.00000 -0.00015 -0.00020 1.59802 A15 1.76309 0.00005 0.00000 0.00006 0.00001 1.76311 A16 2.07538 -0.00009 0.00000 -0.00108 -0.00062 2.07476 A17 2.08766 0.00000 0.00000 0.00033 -0.00004 2.08762 A18 1.99961 0.00010 0.00000 0.00113 0.00046 2.00007 A19 2.12324 -0.00003 0.00000 0.00035 -0.00125 2.12199 A20 2.04797 0.00006 0.00000 0.00043 0.00104 2.04901 A21 2.04797 0.00006 0.00000 0.00043 0.00104 2.04901 A22 2.07538 -0.00009 0.00000 -0.00108 -0.00062 2.07476 A23 2.08766 0.00000 0.00000 0.00033 -0.00004 2.08762 A24 1.99961 0.00010 0.00000 0.00113 0.00046 2.00007 A25 1.80523 0.00000 0.00000 0.00079 0.00056 1.80579 A26 1.76309 0.00005 0.00000 0.00001 0.00001 1.76311 A27 1.59822 -0.00006 0.00000 -0.00136 -0.00020 1.59802 A28 1.80523 0.00000 0.00000 -0.00061 0.00056 1.80579 A29 1.59822 -0.00006 0.00000 -0.00015 -0.00020 1.59802 A30 1.76309 0.00005 0.00000 0.00006 0.00001 1.76311 D1 3.06970 0.00007 0.00000 -0.00009 -0.00009 3.06961 D2 0.31496 -0.00018 0.00000 -0.00276 -0.00276 0.31221 D3 -0.60689 0.00012 0.00000 0.00080 -0.00037 -0.60726 D4 2.92156 -0.00013 0.00000 -0.00188 -0.00304 2.91852 D5 -1.12875 -0.00002 0.00000 0.00064 0.00048 -1.12827 D6 -3.06970 -0.00007 0.00000 0.00009 0.00009 -3.06961 D7 0.60689 -0.00012 0.00000 -0.00080 0.00037 0.60726 D8 1.62599 0.00023 0.00000 0.00331 0.00315 1.62914 D9 -0.31496 0.00018 0.00000 0.00276 0.00276 -0.31221 D10 -2.92156 0.00013 0.00000 0.00188 0.00304 -2.91852 D11 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D12 2.09876 -0.00012 0.00000 -0.00090 -0.00061 2.09815 D13 -2.17013 -0.00002 0.00000 0.00023 -0.00019 -2.17032 D14 2.17013 0.00002 0.00000 0.00066 0.00019 2.17032 D15 -2.01430 -0.00010 0.00000 -0.00062 -0.00042 -2.01472 D16 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 D17 -2.09876 0.00012 0.00000 0.00154 0.00061 -2.09815 D18 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D19 2.01430 0.00010 0.00000 0.00139 0.00042 2.01472 D20 1.12875 0.00002 0.00000 0.00075 -0.00048 1.12827 D21 -1.62599 -0.00023 0.00000 -0.00284 -0.00315 -1.62914 D22 -0.60689 0.00012 0.00000 0.00164 -0.00037 -0.60726 D23 2.92156 -0.00013 0.00000 -0.00194 -0.00304 2.91852 D24 3.06970 0.00007 0.00000 0.00055 -0.00009 3.06961 D25 0.31496 -0.00018 0.00000 -0.00304 -0.00276 0.31221 D26 0.60689 -0.00012 0.00000 -0.00164 0.00037 0.60726 D27 -3.06970 -0.00007 0.00000 -0.00055 0.00009 -3.06961 D28 -2.92156 0.00013 0.00000 0.00194 0.00304 -2.91852 D29 -0.31496 0.00018 0.00000 0.00304 0.00276 -0.31221 D30 1.12875 0.00002 0.00000 -0.00064 -0.00048 1.12827 D31 -1.62599 -0.00023 0.00000 -0.00331 -0.00315 -1.62914 D32 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D33 -2.09876 0.00012 0.00000 0.00090 0.00061 -2.09815 D34 2.17013 0.00002 0.00000 -0.00023 0.00019 2.17032 D35 -2.17013 -0.00002 0.00000 -0.00066 -0.00019 -2.17032 D36 2.01430 0.00010 0.00000 0.00062 0.00042 2.01472 D37 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D38 2.09876 -0.00012 0.00000 -0.00154 -0.00061 2.09815 D39 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D40 -2.01430 -0.00010 0.00000 -0.00139 -0.00042 -2.01472 D41 -1.12875 -0.00002 0.00000 -0.00075 0.00048 -1.12827 D42 1.62599 0.00023 0.00000 0.00284 0.00315 1.62914 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007594 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-4.820307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999884 0.423889 2.396241 2 6 0 -1.680666 0.834222 2.369673 3 6 0 -0.825865 0.457110 1.351577 4 6 0 -0.683123 -1.661939 1.581243 5 6 0 -1.494927 -1.923131 2.668520 6 6 0 -2.857143 -1.695160 2.625908 7 1 0 -3.618536 0.680151 3.235898 8 1 0 -1.236843 1.136200 3.302901 9 1 0 -1.028445 -1.957548 3.638208 10 1 0 -3.382351 -1.860077 1.702794 11 1 0 -3.448363 -1.846130 3.509701 12 1 0 -3.529002 0.317006 1.466837 13 1 0 0.209582 0.738649 1.396403 14 1 0 -1.218276 0.352316 0.356483 15 1 0 -1.071626 -1.824767 0.592439 16 1 0 0.379755 -1.787632 1.670206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381817 0.000000 3 C 2.412217 1.381817 0.000000 4 C 3.222155 2.801344 2.136233 0.000000 5 C 2.801344 2.779712 2.801344 1.381817 0.000000 6 C 2.136233 2.801344 3.222155 2.412217 1.381817 7 H 1.073976 2.128245 3.376304 4.103646 3.407155 8 H 2.106593 1.076608 2.106593 3.331710 3.135052 9 H 3.331710 3.135052 3.331710 2.106593 1.076608 10 H 2.417365 3.255720 3.468189 2.709219 2.121078 11 H 2.567861 3.407155 4.103646 3.376304 2.128245 12 H 1.074794 2.121078 2.709219 3.468189 3.255720 13 H 3.376304 2.128245 1.073976 2.567861 3.407155 14 H 2.709219 2.121078 1.074794 2.417365 3.255720 15 H 3.468189 3.255720 2.417365 1.074794 2.121078 16 H 4.103646 3.407155 2.567861 1.073976 2.128245 6 7 8 9 10 6 C 0.000000 7 H 2.567861 0.000000 8 H 3.331710 2.425887 0.000000 9 H 2.106593 3.718586 3.118836 0.000000 10 H 1.074794 2.976399 4.017615 3.048967 0.000000 11 H 1.073976 2.546767 3.718586 2.425887 1.808167 12 H 2.417365 1.808167 3.048967 4.017615 2.194738 13 H 4.103646 4.247547 2.425887 3.718586 4.444012 14 H 3.468189 3.762945 3.048967 4.017615 3.374976 15 H 2.709219 4.444012 4.017615 3.048967 2.563901 16 H 3.376304 4.952542 3.718586 2.425887 3.762945 11 12 13 14 15 11 H 0.000000 12 H 2.976399 0.000000 13 H 4.952542 3.762945 0.000000 14 H 4.444012 2.563901 1.808167 0.000000 15 H 3.762945 3.374976 2.976399 2.194738 0.000000 16 H 4.247547 4.444012 2.546767 2.976399 1.808167 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 1.206108 1.068116 0.178511 2 6 0 0.000000 1.389856 -0.414113 3 6 0 -1.206108 1.068116 0.178511 4 6 0 -1.206108 -1.068116 0.178511 5 6 0 0.000000 -1.389856 -0.414113 6 6 0 1.206108 -1.068116 0.178511 7 1 0 2.123773 1.273384 -0.340314 8 1 0 0.000000 1.559418 -1.477284 9 1 0 0.000000 -1.559418 -1.477284 10 1 0 1.281950 -1.097369 1.250227 11 1 0 2.123773 -1.273384 -0.340314 12 1 0 1.281950 1.097369 1.250227 13 1 0 -2.123773 1.273384 -0.340314 14 1 0 -1.281950 1.097369 1.250227 15 1 0 -1.281950 -1.097369 1.250227 16 1 0 -2.123773 -1.273384 -0.340314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349883 3.7652381 2.3833124 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 228.8920478268 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) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (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) = -231.602791718 A.U. after 8 cycles Convg = 0.5574D-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 -0.000334758 0.000366232 -0.000192383 2 6 0.000045527 -0.000994307 0.000063126 3 6 0.000049793 0.000372108 -0.000377169 4 6 0.000104095 -0.000434029 -0.000289798 5 6 -0.000087595 0.000981942 -0.000151064 6 6 -0.000280456 -0.000439906 -0.000105013 7 1 0.000031349 0.000009513 0.000047274 8 1 -0.000118093 0.000342962 -0.000234853 9 1 -0.000068200 -0.000397718 -0.000154577 10 1 0.000296466 0.000101890 0.000230284 11 1 0.000031651 0.000005031 0.000047760 12 1 0.000304017 -0.000010206 0.000242434 13 1 0.000017089 0.000009295 0.000054127 14 1 -0.000000363 -0.000014858 0.000388695 15 1 -0.000007914 0.000097238 0.000376546 16 1 0.000017390 0.000004813 0.000054613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994307 RMS 0.000292764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358291 RMS 0.000115903 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 10 11 12 13 14 15 16 17 Eigenvalues --- -0.20689 -0.04078 -0.02095 0.01287 0.01668 Eigenvalues --- 0.01739 0.02198 0.02237 0.02433 0.02553 Eigenvalues --- 0.02769 0.02934 0.03096 0.03159 0.03879 Eigenvalues --- 0.05373 0.05663 0.05834 0.06081 0.06734 Eigenvalues --- 0.06926 0.07005 0.09484 0.12161 0.12681 Eigenvalues --- 0.12906 0.19068 0.29772 0.30637 0.35851 Eigenvalues --- 0.37406 0.38053 0.38199 0.38234 0.38537 Eigenvalues --- 0.38739 0.38835 0.38878 0.38931 0.40762 Eigenvalues --- 0.43511 0.478581000.000001000.000001000.00000 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 0.22726 -0.00194 -0.00355 -0.22726 0.00000 R6 R7 R8 R9 R10 1 0.57193 0.00194 0.00355 -0.22726 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22726 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57193 -0.03418 -0.02873 0.00485 0.00000 A5 A6 A7 A8 A9 1 -0.00528 0.00528 -0.09177 0.03418 0.02873 A10 A11 A12 A13 A14 1 -0.00248 -0.01721 -0.00485 -0.09177 -0.01721 A15 A16 A17 A18 A19 1 -0.00248 0.02873 0.03418 -0.00485 0.00000 A20 A21 A22 A23 A24 1 0.00528 -0.00528 -0.02873 -0.03418 0.00485 A25 A26 A27 A28 A29 1 0.09177 0.00248 0.01721 0.09177 0.01721 A30 D1 D2 D3 D4 1 0.00248 0.09762 0.09651 -0.01946 -0.02057 D5 D6 D7 D8 D9 1 0.04637 0.09762 -0.01946 0.04526 0.09651 D10 D11 D12 D13 D14 1 -0.02057 0.00000 0.00922 0.00001 -0.00001 D15 D16 D17 D18 D19 1 0.00921 0.00000 -0.00922 0.00000 -0.00921 D20 D21 D22 D23 D24 1 -0.04637 -0.04526 0.01946 0.02057 -0.09762 D25 D26 D27 D28 D29 1 -0.09651 0.01946 -0.09762 0.02057 -0.09651 D30 D31 D32 D33 D34 1 0.04637 0.04526 0.00000 0.00922 0.00001 D35 D36 D37 D38 D39 1 -0.00001 0.00921 0.00000 -0.00922 0.00000 D40 D41 D42 1 -0.00921 -0.04637 -0.04526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.22726 0.00000 -0.20689 2 R2 0.00417 -0.00194 0.00000 -0.04078 3 R3 0.00346 -0.00355 0.00000 -0.02095 4 R4 -0.06459 -0.22726 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01668 6 R6 0.57946 0.57193 0.00034 0.01739 7 R7 -0.00417 0.00194 0.00022 0.02198 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06459 -0.22726 0.00000 0.02433 10 R10 -0.00346 0.00355 0.00000 0.02553 11 R11 -0.00417 0.00194 0.00000 0.02769 12 R12 0.06459 0.22726 0.00000 0.02934 13 R13 0.00000 0.00000 0.00000 0.03096 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00026 0.03879 16 R16 -0.57946 -0.57193 -0.00037 0.05373 17 A1 -0.04616 -0.03418 0.00000 0.05663 18 A2 -0.02082 -0.02873 0.00000 0.05834 19 A3 -0.01846 0.00485 0.00000 0.06081 20 A4 0.00000 0.00000 -0.00001 0.06734 21 A5 -0.00978 -0.00528 0.00000 0.06926 22 A6 0.00978 0.00528 0.00000 0.07005 23 A7 -0.10817 -0.09177 -0.00005 0.09484 24 A8 0.04616 0.03418 0.00000 0.12161 25 A9 0.02082 0.02873 0.00000 0.12681 26 A10 -0.04620 -0.00248 0.00000 0.12906 27 A11 -0.00891 -0.01721 0.00028 0.19068 28 A12 0.01846 -0.00485 0.00000 0.29772 29 A13 -0.10817 -0.09177 0.00021 0.30637 30 A14 -0.00891 -0.01721 0.00000 0.35851 31 A15 -0.04620 -0.00248 0.00000 0.37406 32 A16 0.02082 0.02873 0.00000 0.38053 33 A17 0.04616 0.03418 0.00000 0.38199 34 A18 0.01846 -0.00485 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00071 0.38537 36 A20 0.00978 0.00528 0.00000 0.38739 37 A21 -0.00978 -0.00528 -0.00039 0.38835 38 A22 -0.02082 -0.02873 0.00000 0.38878 39 A23 -0.04616 -0.03418 0.00000 0.38931 40 A24 -0.01846 0.00485 0.00000 0.40762 41 A25 0.10817 0.09177 0.00003 0.43511 42 A26 0.04620 0.00248 -0.00021 0.47858 43 A27 0.00891 0.01721 0.000001000.00000 44 A28 0.10817 0.09177 0.000001000.00000 45 A29 0.00891 0.01721 0.000001000.00000 46 A30 0.04620 0.00248 0.000001000.00000 47 D1 0.16616 0.09762 0.000001000.00000 48 D2 0.16411 0.09651 0.000001000.00000 49 D3 -0.01376 -0.01946 0.000001000.00000 50 D4 -0.01581 -0.02057 0.000001000.00000 51 D5 0.05465 0.04637 0.000001000.00000 52 D6 0.16616 0.09762 0.000001000.00000 53 D7 -0.01376 -0.01946 0.000001000.00000 54 D8 0.05260 0.04526 0.000001000.00000 55 D9 0.16411 0.09651 0.000001000.00000 56 D10 -0.01581 -0.02057 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00060 0.00922 0.000001000.00000 59 D13 0.01183 0.00001 0.000001000.00000 60 D14 -0.01183 -0.00001 0.000001000.00000 61 D15 -0.01123 0.00921 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00060 -0.00922 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01123 -0.00921 0.000001000.00000 66 D20 -0.05465 -0.04637 0.000001000.00000 67 D21 -0.05260 -0.04526 0.000001000.00000 68 D22 0.01376 0.01946 0.000001000.00000 69 D23 0.01581 0.02057 0.000001000.00000 70 D24 -0.16616 -0.09762 0.000001000.00000 71 D25 -0.16411 -0.09651 0.000001000.00000 72 D26 0.01376 0.01946 0.000001000.00000 73 D27 -0.16616 -0.09762 0.000001000.00000 74 D28 0.01581 0.02057 0.000001000.00000 75 D29 -0.16411 -0.09651 0.000001000.00000 76 D30 0.05465 0.04637 0.000001000.00000 77 D31 0.05260 0.04526 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00060 0.00922 0.000001000.00000 80 D34 0.01183 0.00001 0.000001000.00000 81 D35 -0.01183 -0.00001 0.000001000.00000 82 D36 -0.01123 0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00060 -0.00922 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01123 -0.00921 0.000001000.00000 87 D41 -0.05465 -0.04637 0.000001000.00000 88 D42 -0.05260 -0.04526 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07824456D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339181 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00010 0.00000 0.00155 0.00155 2.61281 R2 2.02952 0.00002 0.00000 0.00005 0.00005 2.02957 R3 2.03107 -0.00036 0.00000 -0.00103 0.00644 2.03751 R4 2.61125 -0.00010 0.00000 0.00155 0.00155 2.61281 R5 2.03449 -0.00016 0.00000 0.00050 0.00050 2.03500 R6 4.03690 0.00004 0.00000 0.00001 -0.00293 4.03397 R7 2.02952 0.00002 0.00000 0.00005 0.00005 2.02957 R8 2.03107 -0.00036 0.00000 -0.00103 0.00644 2.03751 R9 2.61125 -0.00010 0.00000 -0.00209 0.00155 2.61281 R10 2.03107 -0.00036 0.00000 -0.00070 0.00644 2.03751 R11 2.02952 0.00002 0.00000 -0.00006 0.00005 2.02957 R12 2.61125 -0.00010 0.00000 -0.00209 0.00155 2.61281 R13 2.03449 -0.00016 0.00000 -0.00097 0.00050 2.03500 R14 2.03107 -0.00036 0.00000 -0.00070 0.00644 2.03751 R15 2.02952 0.00002 0.00000 -0.00006 0.00005 2.02957 R16 4.03690 0.00004 0.00000 0.00001 -0.00293 4.03397 A1 2.08762 0.00002 0.00000 -0.00111 -0.00111 2.08651 A2 2.07476 -0.00006 0.00000 0.00025 0.00192 2.07668 A3 2.00007 0.00006 0.00000 0.00091 -0.00410 1.99597 A4 2.12199 0.00024 0.00000 -0.00492 -0.00491 2.11708 A5 2.04901 -0.00008 0.00000 0.00228 0.00228 2.05129 A6 2.04901 -0.00008 0.00000 0.00228 0.00228 2.05129 A7 1.80579 -0.00007 0.00000 0.00459 0.00296 1.80875 A8 2.08762 0.00002 0.00000 -0.00111 -0.00111 2.08651 A9 2.07476 -0.00006 0.00000 0.00025 0.00192 2.07668 A10 1.76311 0.00008 0.00000 0.00002 0.00007 1.76318 A11 1.59802 -0.00004 0.00000 -0.00498 0.00324 1.60126 A12 2.00007 0.00006 0.00000 0.00091 -0.00410 1.99597 A13 1.80579 -0.00007 0.00000 -0.00536 0.00296 1.80875 A14 1.59802 -0.00004 0.00000 0.00366 0.00324 1.60126 A15 1.76311 0.00008 0.00000 0.00036 0.00007 1.76318 A16 2.07476 -0.00006 0.00000 -0.00135 0.00192 2.07668 A17 2.08762 0.00002 0.00000 0.00151 -0.00111 2.08651 A18 2.00007 0.00006 0.00000 0.00067 -0.00410 1.99597 A19 2.12199 0.00024 0.00000 0.00643 -0.00491 2.11708 A20 2.04901 -0.00008 0.00000 -0.00209 0.00228 2.05129 A21 2.04901 -0.00008 0.00000 -0.00209 0.00228 2.05129 A22 2.07476 -0.00006 0.00000 -0.00135 0.00192 2.07668 A23 2.08762 0.00002 0.00000 0.00151 -0.00111 2.08651 A24 2.00007 0.00006 0.00000 0.00067 -0.00410 1.99597 A25 1.80579 -0.00007 0.00000 0.00459 0.00296 1.80875 A26 1.76311 0.00008 0.00000 0.00002 0.00007 1.76318 A27 1.59802 -0.00004 0.00000 -0.00498 0.00324 1.60126 A28 1.80579 -0.00007 0.00000 -0.00536 0.00296 1.80875 A29 1.59802 -0.00004 0.00000 0.00366 0.00324 1.60126 A30 1.76311 0.00008 0.00000 0.00036 0.00007 1.76318 D1 3.06961 0.00007 0.00000 -0.00181 -0.00181 3.06780 D2 0.31221 -0.00013 0.00000 -0.00133 -0.00133 0.31087 D3 -0.60726 0.00013 0.00000 -0.00144 -0.00973 -0.61699 D4 2.91852 -0.00007 0.00000 -0.00096 -0.00925 2.90927 D5 -1.12827 -0.00002 0.00000 0.00454 0.00344 -1.12483 D6 -3.06961 -0.00007 0.00000 0.00181 0.00181 -3.06780 D7 0.60726 -0.00013 0.00000 0.00144 0.00973 0.61699 D8 1.62914 0.00018 0.00000 0.00406 0.00296 1.63210 D9 -0.31221 0.00013 0.00000 0.00133 0.00133 -0.31087 D10 -2.91852 0.00007 0.00000 0.00096 0.00925 -2.90927 D11 0.00000 0.00000 0.00000 0.00270 0.00000 0.00000 D12 2.09815 -0.00009 0.00000 0.00145 0.00347 2.10163 D13 -2.17032 -0.00003 0.00000 0.00302 0.00002 -2.17030 D14 2.17032 0.00003 0.00000 0.00332 -0.00002 2.17030 D15 -2.01472 -0.00006 0.00000 0.00207 0.00346 -2.01126 D16 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D17 -2.09815 0.00009 0.00000 0.00312 -0.00347 -2.10163 D18 0.00000 0.00000 0.00000 0.00186 0.00000 0.00000 D19 2.01472 0.00006 0.00000 0.00343 -0.00346 2.01126 D20 1.12827 0.00002 0.00000 0.00529 -0.00344 1.12483 D21 -1.62914 -0.00018 0.00000 -0.00073 -0.00296 -1.63210 D22 -0.60726 0.00013 0.00000 0.00460 -0.00973 -0.61699 D23 2.91852 -0.00007 0.00000 -0.00143 -0.00925 2.90927 D24 3.06961 0.00007 0.00000 0.00270 -0.00181 3.06780 D25 0.31221 -0.00013 0.00000 -0.00333 -0.00133 0.31087 D26 0.60726 -0.00013 0.00000 -0.00460 0.00973 0.61699 D27 -3.06961 -0.00007 0.00000 -0.00270 0.00181 -3.06780 D28 -2.91852 0.00007 0.00000 0.00143 0.00925 -2.90927 D29 -0.31221 0.00013 0.00000 0.00333 0.00133 -0.31087 D30 1.12827 0.00002 0.00000 -0.00454 -0.00344 1.12483 D31 -1.62914 -0.00018 0.00000 -0.00406 -0.00296 -1.63210 D32 0.00000 0.00000 0.00000 -0.00270 0.00000 0.00000 D33 -2.09815 0.00009 0.00000 -0.00145 -0.00347 -2.10163 D34 2.17032 0.00003 0.00000 -0.00302 -0.00002 2.17030 D35 -2.17032 -0.00003 0.00000 -0.00332 0.00002 -2.17030 D36 2.01472 0.00006 0.00000 -0.00207 -0.00346 2.01126 D37 0.00000 0.00000 0.00000 -0.00364 0.00000 0.00000 D38 2.09815 -0.00009 0.00000 -0.00312 0.00347 2.10163 D39 0.00000 0.00000 0.00000 -0.00186 0.00000 0.00000 D40 -2.01472 -0.00006 0.00000 -0.00343 0.00346 -2.01126 D41 -1.12827 -0.00002 0.00000 -0.00529 0.00344 -1.12483 D42 1.62914 0.00018 0.00000 0.00073 0.00296 1.63210 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.015709 0.001800 NO RMS Displacement 0.003262 0.001200 NO Predicted change in Energy= 7.746981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998203 0.423362 2.397540 2 6 0 -1.679448 0.838010 2.372327 3 6 0 -0.825888 0.456557 1.353694 4 6 0 -0.683250 -1.660955 1.583194 5 6 0 -1.493256 -1.926070 2.671903 6 6 0 -2.855565 -1.694150 2.627040 7 1 0 -3.618015 0.679536 3.236400 8 1 0 -1.236138 1.144513 3.304632 9 1 0 -1.026669 -1.965132 3.641661 10 1 0 -3.384145 -1.863053 1.702594 11 1 0 -3.447936 -1.845359 3.510052 12 1 0 -3.531171 0.319605 1.466033 13 1 0 0.209664 0.738027 1.397115 14 1 0 -1.217614 0.354959 0.354318 15 1 0 -1.070588 -1.827699 0.590879 16 1 0 0.379744 -1.786868 1.670768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382637 0.000000 3 C 2.410326 1.382637 0.000000 4 C 3.219712 2.803564 2.134683 0.000000 5 C 2.803564 2.786495 2.803564 1.382637 0.000000 6 C 2.134683 2.803564 3.219712 2.410326 1.382637 7 H 1.074001 2.128328 3.374948 4.101687 3.409170 8 H 2.108969 1.076875 2.108969 3.337617 3.145622 9 H 3.337617 3.145622 3.337617 2.108969 1.076875 10 H 2.420659 3.263476 3.470879 2.711076 2.125792 11 H 2.566522 3.409170 4.101687 3.374948 2.128328 12 H 1.078204 2.125792 2.711076 3.470879 3.263476 13 H 3.374948 2.128328 1.074001 2.566522 3.409170 14 H 2.711076 2.125792 1.078204 2.420659 3.263476 15 H 3.470879 3.263476 2.420659 1.078204 2.125792 16 H 4.101687 3.409170 2.566522 1.074001 2.128328 6 7 8 9 10 6 C 0.000000 7 H 2.566522 0.000000 8 H 3.337617 2.427797 0.000000 9 H 2.108969 3.724725 3.134861 0.000000 10 H 1.078204 2.978592 4.028140 3.054193 0.000000 11 H 1.074001 2.545370 3.724725 2.427797 1.808670 12 H 2.420659 1.808670 3.054193 4.028140 2.200358 13 H 4.101687 4.247060 2.427797 3.724725 4.446841 14 H 3.470879 3.764794 3.054193 4.028140 3.381018 15 H 2.711076 4.446841 4.028140 3.054193 2.567043 16 H 3.374948 4.951407 3.724725 2.427797 3.764794 11 12 13 14 15 11 H 0.000000 12 H 2.978592 0.000000 13 H 4.951407 3.764794 0.000000 14 H 4.446841 2.567043 1.808670 0.000000 15 H 3.764794 3.381018 2.978592 2.200358 0.000000 16 H 4.247060 4.446841 2.545370 2.978592 1.808670 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 1.205163 1.067342 0.178586 2 6 0 0.000000 1.393248 -0.415597 3 6 0 -1.205163 1.067342 0.178586 4 6 0 -1.205163 -1.067342 0.178586 5 6 0 0.000000 -1.393248 -0.415597 6 6 0 1.205163 -1.067342 0.178586 7 1 0 2.123530 1.272685 -0.339018 8 1 0 0.000000 1.567431 -1.478291 9 1 0 0.000000 -1.567431 -1.478291 10 1 0 1.283521 -1.100179 1.253437 11 1 0 2.123530 -1.272685 -0.339018 12 1 0 1.283521 1.100179 1.253437 13 1 0 -2.123530 1.272685 -0.339018 14 1 0 -1.283521 1.100179 1.253437 15 1 0 -1.283521 -1.100179 1.253437 16 1 0 -2.123530 -1.272685 -0.339018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362876 3.7573788 2.3819870 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 228.7548600483 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) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (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) = -231.602714730 A.U. after 8 cycles Convg = 0.9483D-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 -0.001685268 0.000703008 -0.001509870 2 6 -0.000509686 -0.002224665 -0.001131438 3 6 -0.000143603 0.000726567 -0.002250675 4 6 -0.000013668 -0.001202367 -0.002041613 5 6 -0.000783788 0.001844482 -0.001572460 6 6 -0.001555333 -0.001225926 -0.001300809 7 1 0.000025436 0.000014724 0.000186474 8 1 -0.000210733 -0.000037540 -0.000439744 9 1 -0.000207510 -0.000085392 -0.000434558 10 1 0.001919146 0.000787379 0.002104666 11 1 0.000024481 0.000028893 0.000184938 12 1 0.001976148 -0.000058832 0.002196380 13 1 0.000129314 0.000016311 0.000136558 14 1 0.000481853 -0.000081667 0.002914422 15 1 0.000424851 0.000764544 0.002822708 16 1 0.000128359 0.000030481 0.000135022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914422 RMS 0.001216091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002868716 RMS 0.000706451 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 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.20688 -0.04068 -0.02095 0.01287 0.01668 Eigenvalues --- 0.01708 0.02160 0.02236 0.02433 0.02551 Eigenvalues --- 0.02767 0.02933 0.03095 0.03159 0.03869 Eigenvalues --- 0.05345 0.05660 0.05833 0.06080 0.06709 Eigenvalues --- 0.06919 0.06999 0.09350 0.12148 0.12676 Eigenvalues --- 0.12894 0.19157 0.29757 0.30437 0.35851 Eigenvalues --- 0.37409 0.38053 0.38199 0.38233 0.38525 Eigenvalues --- 0.38739 0.38832 0.38878 0.38931 0.40768 Eigenvalues --- 0.43338 0.478321000.000001000.000001000.00000 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 0.22722 -0.00194 -0.00355 -0.22722 0.00000 R6 R7 R8 R9 R10 1 0.57204 0.00194 0.00355 -0.22722 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22722 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57204 -0.03432 -0.02917 0.00468 0.00000 A5 A6 A7 A8 A9 1 -0.00526 0.00526 -0.09155 0.03432 0.02917 A10 A11 A12 A13 A14 1 -0.00258 -0.01720 -0.00468 -0.09155 -0.01720 A15 A16 A17 A18 A19 1 -0.00258 0.02917 0.03432 -0.00468 0.00000 A20 A21 A22 A23 A24 1 0.00526 -0.00526 -0.02917 -0.03432 0.00468 A25 A26 A27 A28 A29 1 0.09155 0.00258 0.01720 0.09155 0.01720 A30 D1 D2 D3 D4 1 0.00258 0.09751 0.09640 -0.01941 -0.02052 D5 D6 D7 D8 D9 1 0.04645 0.09751 -0.01941 0.04534 0.09640 D10 D11 D12 D13 D14 1 -0.02052 0.00000 0.00904 -0.00003 0.00003 D15 D16 D17 D18 D19 1 0.00908 0.00000 -0.00904 0.00000 -0.00908 D20 D21 D22 D23 D24 1 -0.04644 -0.04534 0.01941 0.02052 -0.09751 D25 D26 D27 D28 D29 1 -0.09640 0.01941 -0.09751 0.02052 -0.09640 D30 D31 D32 D33 D34 1 0.04644 0.04534 0.00000 0.00904 -0.00003 D35 D36 D37 D38 D39 1 0.00003 0.00908 0.00000 -0.00904 0.00000 D40 D41 D42 1 -0.00908 -0.04645 -0.04534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.22722 0.00000 -0.20688 2 R2 0.00417 -0.00194 0.00000 -0.04068 3 R3 0.00346 -0.00355 0.00000 -0.02095 4 R4 -0.06458 -0.22722 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01668 6 R6 0.57942 0.57204 -0.00018 0.01708 7 R7 -0.00417 0.00194 -0.00060 0.02160 8 R8 -0.00346 0.00355 0.00000 0.02236 9 R9 -0.06458 -0.22722 0.00000 0.02433 10 R10 -0.00346 0.00355 0.00000 0.02551 11 R11 -0.00417 0.00194 0.00000 0.02767 12 R12 0.06458 0.22722 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03095 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00064 0.03869 16 R16 -0.57942 -0.57204 -0.00101 0.05345 17 A1 -0.04647 -0.03432 0.00000 0.05660 18 A2 -0.02136 -0.02917 0.00000 0.05833 19 A3 -0.01870 0.00468 0.00000 0.06080 20 A4 0.00000 0.00000 -0.00024 0.06709 21 A5 -0.00978 -0.00526 0.00000 0.06919 22 A6 0.00978 0.00526 0.00000 0.06999 23 A7 -0.10810 -0.09155 0.00021 0.09350 24 A8 0.04647 0.03432 0.00000 0.12148 25 A9 0.02136 0.02917 0.00000 0.12676 26 A10 -0.04621 -0.00258 0.00000 0.12894 27 A11 -0.00885 -0.01720 0.00203 0.19157 28 A12 0.01870 -0.00468 0.00000 0.29757 29 A13 -0.10810 -0.09155 0.00071 0.30437 30 A14 -0.00885 -0.01720 0.00000 0.35851 31 A15 -0.04621 -0.00258 0.00000 0.37409 32 A16 0.02136 0.02917 0.00000 0.38053 33 A17 0.04647 0.03432 0.00000 0.38199 34 A18 0.01870 -0.00468 0.00000 0.38233 35 A19 0.00000 0.00000 -0.00513 0.38525 36 A20 0.00978 0.00526 0.00000 0.38739 37 A21 -0.00978 -0.00526 -0.00267 0.38832 38 A22 -0.02136 -0.02917 0.00000 0.38878 39 A23 -0.04647 -0.03432 0.00000 0.38931 40 A24 -0.01870 0.00468 0.00000 0.40768 41 A25 0.10810 0.09155 0.00175 0.43338 42 A26 0.04621 0.00258 -0.00089 0.47832 43 A27 0.00885 0.01720 0.000001000.00000 44 A28 0.10810 0.09155 0.000001000.00000 45 A29 0.00885 0.01720 0.000001000.00000 46 A30 0.04621 0.00258 0.000001000.00000 47 D1 0.16607 0.09751 0.000001000.00000 48 D2 0.16400 0.09640 0.000001000.00000 49 D3 -0.01371 -0.01941 0.000001000.00000 50 D4 -0.01577 -0.02052 0.000001000.00000 51 D5 0.05484 0.04645 0.000001000.00000 52 D6 0.16607 0.09751 0.000001000.00000 53 D7 -0.01371 -0.01941 0.000001000.00000 54 D8 0.05278 0.04534 0.000001000.00000 55 D9 0.16400 0.09640 0.000001000.00000 56 D10 -0.01577 -0.02052 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00045 0.00904 0.000001000.00000 59 D13 0.01182 -0.00003 0.000001000.00000 60 D14 -0.01182 0.00003 0.000001000.00000 61 D15 -0.01137 0.00908 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00045 -0.00904 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01137 -0.00908 0.000001000.00000 66 D20 -0.05484 -0.04644 0.000001000.00000 67 D21 -0.05278 -0.04534 0.000001000.00000 68 D22 0.01371 0.01941 0.000001000.00000 69 D23 0.01577 0.02052 0.000001000.00000 70 D24 -0.16607 -0.09751 0.000001000.00000 71 D25 -0.16400 -0.09640 0.000001000.00000 72 D26 0.01371 0.01941 0.000001000.00000 73 D27 -0.16607 -0.09751 0.000001000.00000 74 D28 0.01577 0.02052 0.000001000.00000 75 D29 -0.16400 -0.09640 0.000001000.00000 76 D30 0.05484 0.04644 0.000001000.00000 77 D31 0.05278 0.04534 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00045 0.00904 0.000001000.00000 80 D34 0.01182 -0.00003 0.000001000.00000 81 D35 -0.01182 0.00003 0.000001000.00000 82 D36 -0.01137 0.00908 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00045 -0.00904 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01137 -0.00908 0.000001000.00000 87 D41 -0.05484 -0.04645 0.000001000.00000 88 D42 -0.05278 -0.04534 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.06805248D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625403 RMS(Int)= 0.00004543 Iteration 2 RMS(Cart)= 0.00004594 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00060 0.00000 0.00174 0.00172 2.61452 R2 2.02957 0.00013 0.00000 0.00020 0.00020 2.02977 R3 2.03751 -0.00287 0.00000 -0.00688 0.00624 2.04375 R4 2.61281 -0.00060 0.00000 0.00174 0.00172 2.61452 R5 2.03500 -0.00048 0.00000 0.00039 0.00039 2.03539 R6 4.03397 -0.00047 0.00000 -0.00071 -0.00585 4.02812 R7 2.02957 0.00013 0.00000 0.00020 0.00020 2.02977 R8 2.03751 -0.00287 0.00000 -0.00688 0.00624 2.04375 R9 2.61281 -0.00060 0.00000 -0.00468 0.00172 2.61452 R10 2.03751 -0.00287 0.00000 -0.00630 0.00624 2.04375 R11 2.02957 0.00013 0.00000 0.00000 0.00020 2.02977 R12 2.61281 -0.00060 0.00000 -0.00468 0.00172 2.61452 R13 2.03500 -0.00048 0.00000 -0.00218 0.00039 2.03539 R14 2.03751 -0.00287 0.00000 -0.00630 0.00624 2.04375 R15 2.02957 0.00013 0.00000 0.00000 0.00020 2.02977 R16 4.03397 -0.00047 0.00000 -0.00071 -0.00585 4.02812 A1 2.08651 0.00018 0.00000 -0.00153 -0.00155 2.08495 A2 2.07668 -0.00026 0.00000 -0.00056 0.00229 2.07896 A3 1.99597 0.00023 0.00000 0.00310 -0.00564 1.99033 A4 2.11708 0.00138 0.00000 -0.00497 -0.00495 2.11213 A5 2.05129 -0.00062 0.00000 0.00200 0.00199 2.05327 A6 2.05129 -0.00062 0.00000 0.00200 0.00199 2.05327 A7 1.80875 -0.00039 0.00000 0.00676 0.00388 1.81263 A8 2.08651 0.00018 0.00000 -0.00153 -0.00155 2.08495 A9 2.07668 -0.00026 0.00000 -0.00056 0.00229 2.07896 A10 1.76318 0.00016 0.00000 0.00027 0.00036 1.76354 A11 1.60126 -0.00005 0.00000 -0.00939 0.00494 1.60620 A12 1.99597 0.00023 0.00000 0.00310 -0.00564 1.99033 A13 1.80875 -0.00039 0.00000 -0.01071 0.00388 1.81263 A14 1.60126 -0.00005 0.00000 0.00574 0.00494 1.60620 A15 1.76318 0.00016 0.00000 0.00091 0.00036 1.76354 A16 2.07668 -0.00026 0.00000 -0.00330 0.00229 2.07896 A17 2.08651 0.00018 0.00000 0.00304 -0.00155 2.08495 A18 1.99597 0.00023 0.00000 0.00267 -0.00564 1.99033 A19 2.11708 0.00138 0.00000 0.01490 -0.00495 2.11213 A20 2.05129 -0.00062 0.00000 -0.00566 0.00199 2.05327 A21 2.05129 -0.00062 0.00000 -0.00565 0.00199 2.05327 A22 2.07668 -0.00026 0.00000 -0.00330 0.00229 2.07896 A23 2.08651 0.00018 0.00000 0.00304 -0.00155 2.08495 A24 1.99597 0.00023 0.00000 0.00267 -0.00564 1.99033 A25 1.80875 -0.00039 0.00000 0.00676 0.00388 1.81263 A26 1.76318 0.00016 0.00000 0.00027 0.00036 1.76354 A27 1.60126 -0.00005 0.00000 -0.00939 0.00494 1.60620 A28 1.80875 -0.00039 0.00000 -0.01071 0.00388 1.81263 A29 1.60126 -0.00005 0.00000 0.00574 0.00494 1.60620 A30 1.76318 0.00016 0.00000 0.00091 0.00036 1.76354 D1 3.06780 0.00005 0.00000 -0.00287 -0.00287 3.06493 D2 0.31087 -0.00018 0.00000 -0.00055 -0.00055 0.31032 D3 -0.61699 0.00042 0.00000 0.00010 -0.01436 -0.63135 D4 2.90927 0.00018 0.00000 0.00242 -0.01204 2.89723 D5 -1.12483 -0.00003 0.00000 0.00722 0.00530 -1.11953 D6 -3.06780 -0.00005 0.00000 0.00287 0.00287 -3.06493 D7 0.61699 -0.00042 0.00000 -0.00010 0.01436 0.63135 D8 1.63210 0.00020 0.00000 0.00490 0.00298 1.63508 D9 -0.31087 0.00018 0.00000 0.00055 0.00055 -0.31032 D10 -2.90927 -0.00018 0.00000 -0.00242 0.01204 -2.89723 D11 0.00000 0.00000 0.00000 0.00468 0.00000 0.00000 D12 2.10163 -0.00035 0.00000 0.00105 0.00460 2.10622 D13 -2.17030 -0.00011 0.00000 0.00523 0.00000 -2.17030 D14 2.17030 0.00011 0.00000 0.00582 0.00000 2.17030 D15 -2.01126 -0.00024 0.00000 0.00219 0.00460 -2.00666 D16 0.00000 0.00000 0.00000 0.00637 0.00000 0.00000 D17 -2.10163 0.00035 0.00000 0.00688 -0.00460 -2.10622 D18 0.00000 0.00000 0.00000 0.00325 0.00000 0.00000 D19 2.01126 0.00024 0.00000 0.00743 -0.00460 2.00666 D20 1.12483 0.00003 0.00000 0.00989 -0.00530 1.11953 D21 -1.63210 -0.00020 0.00000 0.00089 -0.00298 -1.63508 D22 -0.61699 0.00042 0.00000 0.01064 -0.01436 -0.63135 D23 2.90927 0.00018 0.00000 0.00164 -0.01204 2.89723 D24 3.06780 0.00005 0.00000 0.00497 -0.00287 3.06493 D25 0.31087 -0.00018 0.00000 -0.00403 -0.00055 0.31032 D26 0.61699 -0.00042 0.00000 -0.01064 0.01436 0.63135 D27 -3.06780 -0.00005 0.00000 -0.00497 0.00287 -3.06493 D28 -2.90927 -0.00018 0.00000 -0.00164 0.01204 -2.89723 D29 -0.31087 0.00018 0.00000 0.00403 0.00055 -0.31032 D30 1.12483 0.00003 0.00000 -0.00722 -0.00530 1.11953 D31 -1.63210 -0.00020 0.00000 -0.00490 -0.00298 -1.63508 D32 0.00000 0.00000 0.00000 -0.00468 0.00000 0.00000 D33 -2.10163 0.00035 0.00000 -0.00105 -0.00460 -2.10622 D34 2.17030 0.00011 0.00000 -0.00523 0.00000 2.17030 D35 -2.17030 -0.00011 0.00000 -0.00582 0.00000 -2.17030 D36 2.01126 0.00024 0.00000 -0.00219 -0.00460 2.00666 D37 0.00000 0.00000 0.00000 -0.00637 0.00000 0.00000 D38 2.10163 -0.00035 0.00000 -0.00688 0.00460 2.10622 D39 0.00000 0.00000 0.00000 -0.00325 0.00000 0.00000 D40 -2.01126 -0.00024 0.00000 -0.00743 0.00460 -2.00666 D41 -1.12483 -0.00003 0.00000 -0.00989 0.00530 -1.11953 D42 1.63210 0.00020 0.00000 -0.00089 0.00298 1.63508 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.017343 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy= 2.159367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996180 0.422166 2.399651 2 6 0 -1.678198 0.842302 2.375065 3 6 0 -0.825473 0.455337 1.356578 4 6 0 -0.683042 -1.659104 1.585746 5 6 0 -1.491488 -1.929475 2.675475 6 6 0 -2.853749 -1.692275 2.628819 7 1 0 -3.616819 0.678629 3.237946 8 1 0 -1.235490 1.153691 3.306274 9 1 0 -1.024833 -1.973579 3.645214 10 1 0 -3.386962 -1.866990 1.704257 11 1 0 -3.446893 -1.843993 3.511352 12 1 0 -3.534509 0.323398 1.466858 13 1 0 0.210147 0.737110 1.399004 14 1 0 -1.214980 0.358843 0.352273 15 1 0 -1.067433 -1.831545 0.589672 16 1 0 0.380073 -1.785513 1.672410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383545 0.000000 3 C 2.408541 1.383545 0.000000 4 C 3.216323 2.805422 2.131587 0.000000 5 C 2.805422 2.794254 2.805422 1.383545 0.000000 6 C 2.131587 2.805422 3.216323 2.408541 1.383545 7 H 1.074106 2.128287 3.373576 4.099001 3.411101 8 H 2.111190 1.077081 2.111190 3.343236 3.157428 9 H 3.343236 3.157428 3.343236 2.111190 1.077081 10 H 2.424154 3.272632 3.474954 2.714488 2.130725 11 H 2.564078 3.411101 4.099001 3.373576 2.128287 12 H 1.081506 2.130725 2.714488 3.474954 3.272632 13 H 3.373576 2.128287 1.074106 2.564078 3.411101 14 H 2.714488 2.130725 1.081506 2.424154 3.272632 15 H 3.474954 3.272632 2.424154 1.081506 2.130725 16 H 4.099001 3.411101 2.564078 1.074106 2.128287 6 7 8 9 10 6 C 0.000000 7 H 2.564078 0.000000 8 H 3.343236 2.429215 0.000000 9 H 2.111190 3.730746 3.152629 0.000000 10 H 1.081506 2.980808 4.039778 3.059138 0.000000 11 H 1.074106 2.543079 3.730746 2.429215 1.808235 12 H 2.424154 1.808235 3.059138 4.039778 2.208151 13 H 4.099001 4.246268 2.429215 3.730746 4.451259 14 H 3.474954 3.768050 3.059138 4.039778 3.391121 15 H 2.714488 4.451259 4.039778 3.059138 2.573669 16 H 3.373576 4.949550 3.730746 2.429215 3.768050 11 12 13 14 15 11 H 0.000000 12 H 2.980808 0.000000 13 H 4.949550 3.768050 0.000000 14 H 4.451259 2.573669 1.808235 0.000000 15 H 3.768050 3.391121 2.980808 2.208151 0.000000 16 H 4.246268 4.451259 2.543079 2.980808 1.808235 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 1.204271 1.065793 0.178522 2 6 0 0.000000 1.397127 -0.416580 3 6 0 -1.204271 1.065793 0.178522 4 6 0 -1.204271 -1.065793 0.178522 5 6 0 0.000000 -1.397127 -0.416580 6 6 0 1.204271 -1.065793 0.178522 7 1 0 2.123134 1.271539 -0.338259 8 1 0 0.000000 1.576315 -1.478652 9 1 0 0.000000 -1.576315 -1.478652 10 1 0 1.286834 -1.104075 1.256192 11 1 0 2.123134 -1.271539 -0.338259 12 1 0 1.286834 1.104075 1.256192 13 1 0 -2.123134 1.271539 -0.338259 14 1 0 -1.286834 1.104075 1.256192 15 1 0 -1.286834 -1.104075 1.256192 16 1 0 -2.123134 -1.271539 -0.338259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374841 3.7510562 2.3808110 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 228.6277025511 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) (B1) (A1) (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) = -231.602499982 A.U. after 9 cycles Convg = 0.2098D-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 -0.003226429 0.001285424 -0.002686689 2 6 -0.001026986 -0.003669677 -0.002253930 3 6 -0.000114223 0.001332982 -0.004182173 4 6 0.000123589 -0.002197425 -0.003799541 5 6 -0.001471897 0.002935194 -0.002969778 6 6 -0.002988618 -0.002244983 -0.002304057 7 1 0.000085915 0.000003615 0.000361426 8 1 -0.000274122 -0.000431152 -0.000584177 9 1 -0.000320436 0.000256397 -0.000658695 10 1 0.003564576 0.001618299 0.003732176 11 1 0.000080435 0.000084978 0.000352607 12 1 0.003693651 -0.000297868 0.003939854 13 1 0.000228390 0.000005793 0.000292964 14 1 0.000776162 -0.000342451 0.005341773 15 1 0.000647086 0.001573717 0.005134095 16 1 0.000222909 0.000087156 0.000284146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005341773 RMS 0.002213116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005209445 RMS 0.001288970 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 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.20686 -0.04055 -0.02094 0.01287 0.01667 Eigenvalues --- 0.01728 0.02129 0.02234 0.02432 0.02549 Eigenvalues --- 0.02765 0.02933 0.03093 0.03159 0.03897 Eigenvalues --- 0.05266 0.05656 0.05831 0.06078 0.06711 Eigenvalues --- 0.06909 0.06990 0.09327 0.12128 0.12664 Eigenvalues --- 0.12878 0.19231 0.29738 0.30128 0.35850 Eigenvalues --- 0.37414 0.38053 0.38199 0.38233 0.38406 Eigenvalues --- 0.38739 0.38808 0.38878 0.38930 0.40777 Eigenvalues --- 0.43283 0.477651000.000001000.000001000.00000 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 0.22717 -0.00194 -0.00355 -0.22717 0.00000 R6 R7 R8 R9 R10 1 0.57222 0.00194 0.00355 -0.22717 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22717 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57222 -0.03454 -0.02980 0.00443 0.00000 A5 A6 A7 A8 A9 1 -0.00520 0.00520 -0.09128 0.03454 0.02980 A10 A11 A12 A13 A14 1 -0.00276 -0.01714 -0.00443 -0.09128 -0.01714 A15 A16 A17 A18 A19 1 -0.00277 0.02980 0.03454 -0.00443 0.00000 A20 A21 A22 A23 A24 1 0.00520 -0.00520 -0.02980 -0.03454 0.00443 A25 A26 A27 A28 A29 1 0.09128 0.00277 0.01714 0.09128 0.01714 A30 D1 D2 D3 D4 1 0.00276 0.09733 0.09622 -0.01935 -0.02046 D5 D6 D7 D8 D9 1 0.04646 0.09733 -0.01935 0.04535 0.09622 D10 D11 D12 D13 D14 1 -0.02046 0.00000 0.00881 -0.00007 0.00007 D15 D16 D17 D18 D19 1 0.00888 0.00000 -0.00881 0.00000 -0.00888 D20 D21 D22 D23 D24 1 -0.04646 -0.04535 0.01935 0.02046 -0.09733 D25 D26 D27 D28 D29 1 -0.09622 0.01935 -0.09733 0.02046 -0.09622 D30 D31 D32 D33 D34 1 0.04646 0.04535 0.00000 0.00881 -0.00007 D35 D36 D37 D38 D39 1 0.00007 0.00888 0.00000 -0.00881 0.00000 D40 D41 D42 1 -0.00888 -0.04646 -0.04535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.22717 0.00000 -0.20686 2 R2 0.00417 -0.00194 0.00000 -0.04055 3 R3 0.00346 -0.00355 0.00000 -0.02094 4 R4 -0.06456 -0.22717 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01667 6 R6 0.57942 0.57222 -0.00093 0.01728 7 R7 -0.00417 0.00194 -0.00094 0.02129 8 R8 -0.00346 0.00355 0.00000 0.02234 9 R9 -0.06456 -0.22717 0.00000 0.02432 10 R10 -0.00346 0.00355 0.00000 0.02549 11 R11 -0.00417 0.00194 0.00000 0.02765 12 R12 0.06456 0.22717 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03093 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00128 0.03897 16 R16 -0.57942 -0.57222 -0.00176 0.05266 17 A1 -0.04692 -0.03454 0.00000 0.05656 18 A2 -0.02216 -0.02980 0.00000 0.05831 19 A3 -0.01908 0.00443 0.00000 0.06078 20 A4 0.00000 0.00000 -0.00067 0.06711 21 A5 -0.00974 -0.00520 0.00000 0.06909 22 A6 0.00974 0.00520 0.00000 0.06990 23 A7 -0.10804 -0.09128 0.00060 0.09327 24 A8 0.04692 0.03454 0.00000 0.12128 25 A9 0.02216 0.02980 0.00000 0.12664 26 A10 -0.04627 -0.00276 0.00000 0.12878 27 A11 -0.00871 -0.01714 0.00390 0.19231 28 A12 0.01908 -0.00443 0.00000 0.29738 29 A13 -0.10804 -0.09128 0.00125 0.30128 30 A14 -0.00871 -0.01714 0.00000 0.35850 31 A15 -0.04627 -0.00277 0.00000 0.37414 32 A16 0.02216 0.02980 0.00000 0.38053 33 A17 0.04692 0.03454 0.00000 0.38199 34 A18 0.01908 -0.00443 0.00000 0.38233 35 A19 0.00000 0.00000 -0.00980 0.38406 36 A20 0.00974 0.00520 0.00000 0.38739 37 A21 -0.00974 -0.00520 -0.00330 0.38808 38 A22 -0.02216 -0.02980 0.00000 0.38878 39 A23 -0.04692 -0.03454 0.00000 0.38930 40 A24 -0.01908 0.00443 0.00000 0.40777 41 A25 0.10804 0.09128 0.00365 0.43283 42 A26 0.04627 0.00277 -0.00134 0.47765 43 A27 0.00871 0.01714 0.000001000.00000 44 A28 0.10804 0.09128 0.000001000.00000 45 A29 0.00871 0.01714 0.000001000.00000 46 A30 0.04627 0.00276 0.000001000.00000 47 D1 0.16591 0.09733 0.000001000.00000 48 D2 0.16383 0.09622 0.000001000.00000 49 D3 -0.01365 -0.01935 0.000001000.00000 50 D4 -0.01573 -0.02046 0.000001000.00000 51 D5 0.05499 0.04646 0.000001000.00000 52 D6 0.16591 0.09733 0.000001000.00000 53 D7 -0.01365 -0.01935 0.000001000.00000 54 D8 0.05291 0.04535 0.000001000.00000 55 D9 0.16383 0.09622 0.000001000.00000 56 D10 -0.01573 -0.02046 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00026 0.00881 0.000001000.00000 59 D13 0.01182 -0.00007 0.000001000.00000 60 D14 -0.01182 0.00007 0.000001000.00000 61 D15 -0.01156 0.00888 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00026 -0.00881 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01156 -0.00888 0.000001000.00000 66 D20 -0.05499 -0.04646 0.000001000.00000 67 D21 -0.05291 -0.04535 0.000001000.00000 68 D22 0.01365 0.01935 0.000001000.00000 69 D23 0.01573 0.02046 0.000001000.00000 70 D24 -0.16591 -0.09733 0.000001000.00000 71 D25 -0.16383 -0.09622 0.000001000.00000 72 D26 0.01365 0.01935 0.000001000.00000 73 D27 -0.16591 -0.09733 0.000001000.00000 74 D28 0.01573 0.02046 0.000001000.00000 75 D29 -0.16383 -0.09622 0.000001000.00000 76 D30 0.05499 0.04646 0.000001000.00000 77 D31 0.05291 0.04535 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00026 0.00881 0.000001000.00000 80 D34 0.01182 -0.00007 0.000001000.00000 81 D35 -0.01182 0.00007 0.000001000.00000 82 D36 -0.01156 0.00888 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00026 -0.00881 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01156 -0.00888 0.000001000.00000 87 D41 -0.05499 -0.04646 0.000001000.00000 88 D42 -0.05291 -0.04535 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.05521226D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895530 RMS(Int)= 0.00009722 Iteration 2 RMS(Cart)= 0.00009716 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61452 -0.00105 0.00000 0.00164 0.00158 2.61610 R2 2.02977 0.00023 0.00000 0.00027 0.00027 2.03003 R3 2.04375 -0.00521 0.00000 -0.01243 0.00521 2.04896 R4 2.61452 -0.00105 0.00000 0.00164 0.00158 2.61610 R5 2.03539 -0.00074 0.00000 0.00022 0.00022 2.03560 R6 4.02812 -0.00107 0.00000 -0.00061 -0.00750 4.02062 R7 2.02977 0.00023 0.00000 0.00027 0.00027 2.03003 R8 2.04375 -0.00521 0.00000 -0.01243 0.00521 2.04896 R9 2.61452 -0.00105 0.00000 -0.00706 0.00158 2.61610 R10 2.04375 -0.00521 0.00000 -0.01166 0.00521 2.04896 R11 2.02977 0.00023 0.00000 0.00001 0.00027 2.03003 R12 2.61452 -0.00105 0.00000 -0.00706 0.00158 2.61610 R13 2.03539 -0.00074 0.00000 -0.00323 0.00022 2.03560 R14 2.04375 -0.00521 0.00000 -0.01166 0.00521 2.04896 R15 2.02977 0.00023 0.00000 0.00001 0.00027 2.03003 R16 4.02812 -0.00107 0.00000 -0.00061 -0.00750 4.02062 A1 2.08495 0.00033 0.00000 -0.00170 -0.00174 2.08321 A2 2.07896 -0.00047 0.00000 -0.00175 0.00196 2.08092 A3 1.99033 0.00047 0.00000 0.00605 -0.00564 1.98469 A4 2.11213 0.00250 0.00000 -0.00410 -0.00406 2.10807 A5 2.05327 -0.00115 0.00000 0.00150 0.00147 2.05475 A6 2.05327 -0.00115 0.00000 0.00150 0.00147 2.05475 A7 1.81263 -0.00071 0.00000 0.00790 0.00401 1.81664 A8 2.08495 0.00033 0.00000 -0.00170 -0.00174 2.08321 A9 2.07896 -0.00047 0.00000 -0.00175 0.00196 2.08092 A10 1.76354 0.00025 0.00000 0.00069 0.00083 1.76437 A11 1.60620 -0.00014 0.00000 -0.01402 0.00512 1.61132 A12 1.99033 0.00047 0.00000 0.00605 -0.00564 1.98469 A13 1.81263 -0.00071 0.00000 -0.01560 0.00401 1.81664 A14 1.60620 -0.00014 0.00000 0.00628 0.00512 1.61132 A15 1.76354 0.00025 0.00000 0.00162 0.00083 1.76437 A16 2.07896 -0.00047 0.00000 -0.00530 0.00196 2.08092 A17 2.08495 0.00033 0.00000 0.00442 -0.00174 2.08321 A18 1.99033 0.00047 0.00000 0.00545 -0.00564 1.98469 A19 2.11213 0.00250 0.00000 0.02260 -0.00406 2.10807 A20 2.05327 -0.00115 0.00000 -0.00878 0.00147 2.05475 A21 2.05327 -0.00115 0.00000 -0.00878 0.00147 2.05475 A22 2.07896 -0.00047 0.00000 -0.00530 0.00196 2.08092 A23 2.08495 0.00033 0.00000 0.00442 -0.00174 2.08321 A24 1.99033 0.00047 0.00000 0.00545 -0.00564 1.98469 A25 1.81263 -0.00071 0.00000 0.00790 0.00401 1.81664 A26 1.76354 0.00025 0.00000 0.00069 0.00083 1.76437 A27 1.60620 -0.00014 0.00000 -0.01402 0.00512 1.61132 A28 1.81263 -0.00071 0.00000 -0.01560 0.00401 1.81664 A29 1.60620 -0.00014 0.00000 0.00628 0.00512 1.61132 A30 1.76354 0.00025 0.00000 0.00162 0.00083 1.76437 D1 3.06493 0.00004 0.00000 -0.00302 -0.00304 3.06189 D2 0.31032 -0.00027 0.00000 -0.00024 -0.00024 0.31008 D3 -0.63135 0.00083 0.00000 0.00397 -0.01536 -0.64671 D4 2.89723 0.00053 0.00000 0.00675 -0.01256 2.88467 D5 -1.11953 -0.00007 0.00000 0.00861 0.00605 -1.11347 D6 -3.06493 -0.00004 0.00000 0.00302 0.00304 -3.06189 D7 0.63135 -0.00083 0.00000 -0.00397 0.01536 0.64671 D8 1.63508 0.00024 0.00000 0.00583 0.00325 1.63833 D9 -0.31032 0.00027 0.00000 0.00024 0.00024 -0.31008 D10 -2.89723 -0.00053 0.00000 -0.00675 0.01256 -2.88467 D11 0.00000 0.00000 0.00000 0.00620 0.00000 0.00000 D12 2.10622 -0.00067 0.00000 -0.00034 0.00443 2.11065 D13 -2.17030 -0.00019 0.00000 0.00692 -0.00007 -2.17037 D14 2.17030 0.00019 0.00000 0.00782 0.00007 2.17037 D15 -2.00666 -0.00048 0.00000 0.00128 0.00449 -2.00216 D16 0.00000 0.00000 0.00000 0.00854 0.00000 0.00000 D17 -2.10622 0.00067 0.00000 0.01087 -0.00443 -2.11065 D18 0.00000 0.00000 0.00000 0.00433 0.00000 0.00000 D19 2.00666 0.00048 0.00000 0.01159 -0.00449 2.00216 D20 1.11953 0.00007 0.00000 0.01419 -0.00605 1.11347 D21 -1.63508 -0.00024 0.00000 0.00188 -0.00325 -1.63833 D22 -0.63135 0.00083 0.00000 0.01807 -0.01536 -0.64671 D23 2.89723 0.00053 0.00000 0.00576 -0.01256 2.88467 D24 3.06493 0.00004 0.00000 0.00739 -0.00304 3.06189 D25 0.31032 -0.00027 0.00000 -0.00492 -0.00024 0.31008 D26 0.63135 -0.00083 0.00000 -0.01807 0.01536 0.64671 D27 -3.06493 -0.00004 0.00000 -0.00739 0.00304 -3.06189 D28 -2.89723 -0.00053 0.00000 -0.00576 0.01256 -2.88467 D29 -0.31032 0.00027 0.00000 0.00492 0.00024 -0.31008 D30 1.11953 0.00007 0.00000 -0.00861 -0.00605 1.11347 D31 -1.63508 -0.00024 0.00000 -0.00583 -0.00325 -1.63833 D32 0.00000 0.00000 0.00000 -0.00620 0.00000 0.00000 D33 -2.10622 0.00067 0.00000 0.00034 -0.00443 -2.11065 D34 2.17030 0.00019 0.00000 -0.00692 0.00007 2.17037 D35 -2.17030 -0.00019 0.00000 -0.00782 -0.00007 -2.17037 D36 2.00666 0.00048 0.00000 -0.00128 -0.00449 2.00216 D37 0.00000 0.00000 0.00000 -0.00854 0.00000 0.00000 D38 2.10622 -0.00067 0.00000 -0.01087 0.00443 2.11065 D39 0.00000 0.00000 0.00000 -0.00433 0.00000 0.00000 D40 -2.00666 -0.00048 0.00000 -0.01159 0.00449 -2.00216 D41 -1.11953 -0.00007 0.00000 -0.01419 0.00605 -1.11347 D42 1.63508 0.00024 0.00000 -0.00188 0.00325 1.63833 Item Value Threshold Converged? Maximum Force 0.005209 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.017113 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy= 3.093517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994096 0.420606 2.402421 2 6 0 -1.677022 0.846294 2.377638 3 6 0 -0.824574 0.453759 1.359917 4 6 0 -0.682408 -1.656745 1.588658 5 6 0 -1.489831 -1.932634 2.678824 6 6 0 -2.851930 -1.689898 2.631161 7 1 0 -3.615096 0.677917 3.240368 8 1 0 -1.234994 1.162747 3.307594 9 1 0 -1.023160 -1.981998 3.648428 10 1 0 -3.389887 -1.870552 1.707260 11 1 0 -3.445314 -1.842558 3.513542 12 1 0 -3.537923 0.327098 1.469074 13 1 0 0.210979 0.736384 1.401854 14 1 0 -1.211209 0.362653 0.351037 15 1 0 -1.063173 -1.834997 0.589222 16 1 0 0.380761 -1.784092 1.675028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384380 0.000000 3 C 2.407227 1.384380 0.000000 4 C 3.212709 2.806591 2.127618 0.000000 5 C 2.806591 2.801463 2.806591 1.384380 0.000000 6 C 2.127618 2.806591 3.212709 2.407227 1.384380 7 H 1.074246 2.128094 3.372441 4.096273 3.412779 8 H 2.112949 1.077195 2.112949 3.348078 3.168860 9 H 3.348078 3.168860 3.348078 2.112949 1.077195 10 H 2.426789 3.280939 3.479066 2.718496 2.134948 11 H 2.561269 3.412779 4.096273 3.372441 2.128094 12 H 1.084263 2.134948 2.718496 3.479066 3.280939 13 H 3.372441 2.128094 1.074246 2.561269 3.412779 14 H 2.718496 2.134948 1.084263 2.426789 3.280939 15 H 3.479066 3.280939 2.426789 1.084263 2.134948 16 H 4.096273 3.412779 2.561269 1.074246 2.128094 6 7 8 9 10 6 C 0.000000 7 H 2.561269 0.000000 8 H 3.348078 2.429911 0.000000 9 H 2.112949 3.736280 3.170246 0.000000 10 H 1.084263 2.982588 4.050375 3.062997 0.000000 11 H 1.074246 2.540915 3.736280 2.429911 1.807349 12 H 2.426789 1.807349 3.062997 4.050375 2.215471 13 H 4.096273 4.245280 2.429911 3.736280 4.455965 14 H 3.479066 3.771777 3.062997 4.050375 3.401938 15 H 2.718496 4.455965 4.050375 3.062997 2.581641 16 H 3.372441 4.947590 3.736280 2.429911 3.771777 11 12 13 14 15 11 H 0.000000 12 H 2.982588 0.000000 13 H 4.947590 3.771777 0.000000 14 H 4.455965 2.581641 1.807349 0.000000 15 H 3.771777 3.401938 2.982588 2.215471 0.000000 16 H 4.245280 4.455965 2.540915 2.982588 1.807349 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 1.203613 1.063809 0.178308 2 6 0 0.000000 1.400731 -0.416929 3 6 0 -1.203613 1.063809 0.178308 4 6 0 -1.203613 -1.063809 0.178308 5 6 0 0.000000 -1.400731 -0.416929 6 6 0 1.203613 -1.063809 0.178308 7 1 0 2.122640 1.270457 -0.338114 8 1 0 0.000000 1.585123 -1.478225 9 1 0 0.000000 -1.585123 -1.478225 10 1 0 1.290821 -1.107735 1.258165 11 1 0 2.122640 -1.270457 -0.338114 12 1 0 1.290821 1.107735 1.258165 13 1 0 -2.122640 1.270457 -0.338114 14 1 0 -1.290821 1.107735 1.258165 15 1 0 -1.290821 -1.107735 1.258165 16 1 0 -2.122640 -1.270457 -0.338114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384132 3.7472439 2.3799829 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 228.5315632393 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) (B1) (A1) (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) = -231.602191319 A.U. after 9 cycles Convg = 0.2254D-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 -0.004641963 0.001962178 -0.003642101 2 6 -0.001425270 -0.004978833 -0.003124419 3 6 0.000007191 0.002033223 -0.005876122 4 6 0.000361083 -0.003220433 -0.005306721 5 6 -0.002027664 0.003963931 -0.004093653 6 6 -0.004288071 -0.003291478 -0.003072699 7 1 0.000167748 -0.000028647 0.000527327 8 1 -0.000296580 -0.000790696 -0.000642348 9 1 -0.000389520 0.000589034 -0.000791886 10 1 0.004964677 0.002416213 0.004969393 11 1 0.000154876 0.000162440 0.000506616 12 1 0.005169248 -0.000620723 0.005298542 13 1 0.000307589 -0.000026510 0.000460130 14 1 0.000923255 -0.000685607 0.007338836 15 1 0.000718684 0.002351330 0.007009687 16 1 0.000294718 0.000164577 0.000439419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338836 RMS 0.003068724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007100220 RMS 0.001766733 Search for a saddle point. Step number 20 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 15 16 17 18 19 20 Eigenvalues --- -0.20684 -0.04042 -0.02094 0.01286 0.01667 Eigenvalues --- 0.01700 0.02121 0.02233 0.02432 0.02546 Eigenvalues --- 0.02763 0.02933 0.03092 0.03158 0.03916 Eigenvalues --- 0.05216 0.05651 0.05830 0.06076 0.06719 Eigenvalues --- 0.06899 0.06979 0.09327 0.12106 0.12651 Eigenvalues --- 0.12860 0.19265 0.29719 0.29766 0.35850 Eigenvalues --- 0.37418 0.38053 0.38199 0.38233 0.38289 Eigenvalues --- 0.38740 0.38795 0.38878 0.38930 0.40786 Eigenvalues --- 0.43189 0.476891000.000001000.000001000.00000 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 0.22711 -0.00194 -0.00355 -0.22711 0.00000 R6 R7 R8 R9 R10 1 0.57244 0.00194 0.00355 -0.22711 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22711 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57244 -0.03481 -0.03047 0.00414 0.00000 A5 A6 A7 A8 A9 1 -0.00513 0.00513 -0.09101 0.03481 0.03047 A10 A11 A12 A13 A14 1 -0.00299 -0.01707 -0.00414 -0.09102 -0.01707 A15 A16 A17 A18 A19 1 -0.00300 0.03047 0.03481 -0.00414 0.00000 A20 A21 A22 A23 A24 1 0.00513 -0.00513 -0.03047 -0.03481 0.00414 A25 A26 A27 A28 A29 1 0.09102 0.00300 0.01707 0.09101 0.01707 A30 D1 D2 D3 D4 1 0.00299 0.09712 0.09601 -0.01929 -0.02039 D5 D6 D7 D8 D9 1 0.04641 0.09712 -0.01929 0.04530 0.09601 D10 D11 D12 D13 D14 1 -0.02039 0.00000 0.00859 -0.00008 0.00008 D15 D16 D17 D18 D19 1 0.00867 0.00000 -0.00859 0.00000 -0.00867 D20 D21 D22 D23 D24 1 -0.04641 -0.04530 0.01929 0.02039 -0.09712 D25 D26 D27 D28 D29 1 -0.09601 0.01929 -0.09712 0.02039 -0.09601 D30 D31 D32 D33 D34 1 0.04641 0.04530 0.00000 0.00859 -0.00008 D35 D36 D37 D38 D39 1 0.00008 0.00867 0.00000 -0.00859 0.00000 D40 D41 D42 1 -0.00867 -0.04641 -0.04530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.22711 0.00000 -0.20684 2 R2 0.00417 -0.00194 0.00000 -0.04042 3 R3 0.00346 -0.00355 0.00000 -0.02094 4 R4 -0.06453 -0.22711 0.00000 0.01286 5 R5 0.00000 0.00000 0.00000 0.01667 6 R6 0.57946 0.57244 -0.00163 0.01700 7 R7 -0.00417 0.00194 -0.00138 0.02121 8 R8 -0.00346 0.00355 0.00000 0.02233 9 R9 -0.06453 -0.22711 0.00000 0.02432 10 R10 -0.00346 0.00355 0.00000 0.02546 11 R11 -0.00417 0.00194 0.00000 0.02763 12 R12 0.06453 0.22711 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03092 14 R14 0.00346 -0.00355 0.00000 0.03158 15 R15 0.00417 -0.00194 -0.00197 0.03916 16 R16 -0.57946 -0.57244 -0.00240 0.05216 17 A1 -0.04744 -0.03481 0.00000 0.05651 18 A2 -0.02299 -0.03047 0.00000 0.05830 19 A3 -0.01949 0.00414 0.00000 0.06076 20 A4 0.00000 0.00000 -0.00109 0.06719 21 A5 -0.00968 -0.00513 0.00000 0.06899 22 A6 0.00968 0.00513 0.00000 0.06979 23 A7 -0.10799 -0.09101 0.00099 0.09327 24 A8 0.04744 0.03481 0.00000 0.12106 25 A9 0.02299 0.03047 0.00000 0.12651 26 A10 -0.04639 -0.00299 0.00000 0.12860 27 A11 -0.00855 -0.01707 0.00545 0.19265 28 A12 0.01949 -0.00414 0.00000 0.29719 29 A13 -0.10799 -0.09102 0.00174 0.29766 30 A14 -0.00855 -0.01707 0.00000 0.35850 31 A15 -0.04639 -0.00300 0.00000 0.37418 32 A16 0.02299 0.03047 0.00000 0.38053 33 A17 0.04744 0.03481 0.00000 0.38199 34 A18 0.01949 -0.00414 0.00000 0.38233 35 A19 0.00000 0.00000 -0.01349 0.38289 36 A20 0.00968 0.00513 0.00000 0.38740 37 A21 -0.00968 -0.00513 -0.00328 0.38795 38 A22 -0.02299 -0.03047 0.00000 0.38878 39 A23 -0.04744 -0.03481 0.00000 0.38930 40 A24 -0.01949 0.00414 0.00000 0.40786 41 A25 0.10799 0.09102 0.00551 0.43189 42 A26 0.04639 0.00300 -0.00159 0.47689 43 A27 0.00855 0.01707 0.000001000.00000 44 A28 0.10799 0.09101 0.000001000.00000 45 A29 0.00855 0.01707 0.000001000.00000 46 A30 0.04639 0.00299 0.000001000.00000 47 D1 0.16571 0.09712 0.000001000.00000 48 D2 0.16362 0.09601 0.000001000.00000 49 D3 -0.01360 -0.01929 0.000001000.00000 50 D4 -0.01569 -0.02039 0.000001000.00000 51 D5 0.05506 0.04641 0.000001000.00000 52 D6 0.16571 0.09712 0.000001000.00000 53 D7 -0.01360 -0.01929 0.000001000.00000 54 D8 0.05297 0.04530 0.000001000.00000 55 D9 0.16362 0.09601 0.000001000.00000 56 D10 -0.01569 -0.02039 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00008 0.00859 0.000001000.00000 59 D13 0.01186 -0.00008 0.000001000.00000 60 D14 -0.01186 0.00008 0.000001000.00000 61 D15 -0.01178 0.00867 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00008 -0.00859 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01178 -0.00867 0.000001000.00000 66 D20 -0.05506 -0.04641 0.000001000.00000 67 D21 -0.05297 -0.04530 0.000001000.00000 68 D22 0.01360 0.01929 0.000001000.00000 69 D23 0.01569 0.02039 0.000001000.00000 70 D24 -0.16571 -0.09712 0.000001000.00000 71 D25 -0.16362 -0.09601 0.000001000.00000 72 D26 0.01360 0.01929 0.000001000.00000 73 D27 -0.16571 -0.09712 0.000001000.00000 74 D28 0.01569 0.02039 0.000001000.00000 75 D29 -0.16362 -0.09601 0.000001000.00000 76 D30 0.05506 0.04641 0.000001000.00000 77 D31 0.05297 0.04530 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00008 0.00859 0.000001000.00000 80 D34 0.01186 -0.00008 0.000001000.00000 81 D35 -0.01186 0.00008 0.000001000.00000 82 D36 -0.01178 0.00867 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00008 -0.00859 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01178 -0.00867 0.000001000.00000 87 D41 -0.05506 -0.04641 0.000001000.00000 88 D42 -0.05297 -0.04530 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.04230080D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697281 RMS(Int)= 0.00005934 Iteration 2 RMS(Cart)= 0.00006039 RMS(Int)= 0.00002828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61610 -0.00141 0.00000 -0.00546 -0.00542 2.61068 R2 2.03003 0.00031 0.00000 0.00007 0.00007 2.03010 R3 2.04896 -0.00710 0.00000 -0.01639 -0.02314 2.02583 R4 2.61610 -0.00141 0.00000 -0.00546 -0.00542 2.61068 R5 2.03560 -0.00091 0.00000 -0.00260 -0.00260 2.03301 R6 4.02062 -0.00158 0.00000 0.00016 0.00279 4.02340 R7 2.03003 0.00031 0.00000 0.00007 0.00007 2.03010 R8 2.04896 -0.00710 0.00000 -0.01639 -0.02314 2.02583 R9 2.61610 -0.00141 0.00000 -0.00208 -0.00542 2.61068 R10 2.04896 -0.00710 0.00000 -0.01668 -0.02314 2.02583 R11 2.03003 0.00031 0.00000 0.00017 0.00007 2.03010 R12 2.61610 -0.00141 0.00000 -0.00208 -0.00542 2.61068 R13 2.03560 -0.00091 0.00000 -0.00128 -0.00260 2.03301 R14 2.04896 -0.00710 0.00000 -0.01668 -0.02314 2.02583 R15 2.03003 0.00031 0.00000 0.00017 0.00007 2.03010 R16 4.02062 -0.00158 0.00000 0.00016 0.00279 4.02340 A1 2.08321 0.00047 0.00000 0.00314 0.00314 2.08635 A2 2.08092 -0.00064 0.00000 -0.00555 -0.00710 2.07382 A3 1.98469 0.00070 0.00000 0.00843 0.01296 1.99764 A4 2.10807 0.00340 0.00000 0.01792 0.01791 2.12598 A5 2.05475 -0.00157 0.00000 -0.00701 -0.00704 2.04771 A6 2.05475 -0.00157 0.00000 -0.00701 -0.00704 2.04771 A7 1.81664 -0.00099 0.00000 -0.01016 -0.00861 1.80803 A8 2.08321 0.00047 0.00000 0.00314 0.00314 2.08635 A9 2.08092 -0.00064 0.00000 -0.00555 -0.00710 2.07382 A10 1.76437 0.00030 0.00000 0.00177 0.00169 1.76606 A11 1.61132 -0.00025 0.00000 -0.00215 -0.00960 1.60172 A12 1.98469 0.00070 0.00000 0.00843 0.01296 1.99764 A13 1.81664 -0.00099 0.00000 -0.00110 -0.00861 1.80803 A14 1.61132 -0.00025 0.00000 -0.00996 -0.00960 1.60172 A15 1.76437 0.00030 0.00000 0.00139 0.00169 1.76606 A16 2.08092 -0.00064 0.00000 -0.00423 -0.00710 2.07382 A17 2.08321 0.00047 0.00000 0.00080 0.00314 2.08635 A18 1.98469 0.00070 0.00000 0.00868 0.01296 1.99764 A19 2.10807 0.00340 0.00000 0.00763 0.01791 2.12598 A20 2.05475 -0.00157 0.00000 -0.00306 -0.00704 2.04771 A21 2.05475 -0.00157 0.00000 -0.00306 -0.00704 2.04771 A22 2.08092 -0.00064 0.00000 -0.00423 -0.00710 2.07382 A23 2.08321 0.00047 0.00000 0.00080 0.00314 2.08635 A24 1.98469 0.00070 0.00000 0.00868 0.01296 1.99764 A25 1.81664 -0.00099 0.00000 -0.01016 -0.00861 1.80803 A26 1.76437 0.00030 0.00000 0.00177 0.00169 1.76606 A27 1.61132 -0.00025 0.00000 -0.00215 -0.00960 1.60172 A28 1.81664 -0.00099 0.00000 -0.00110 -0.00861 1.80803 A29 1.61132 -0.00025 0.00000 -0.00996 -0.00960 1.60172 A30 1.76437 0.00030 0.00000 0.00139 0.00169 1.76606 D1 3.06189 0.00003 0.00000 0.00538 0.00542 3.06730 D2 0.31008 -0.00036 0.00000 -0.00393 -0.00392 0.30616 D3 -0.64671 0.00126 0.00000 0.01965 0.02705 -0.61966 D4 2.88467 0.00087 0.00000 0.01034 0.01772 2.90238 D5 -1.11347 -0.00012 0.00000 -0.00878 -0.00784 -1.12131 D6 -3.06189 -0.00003 0.00000 -0.00538 -0.00542 -3.06730 D7 0.64671 -0.00126 0.00000 -0.01965 -0.02705 0.61966 D8 1.63833 0.00027 0.00000 0.00053 0.00150 1.63983 D9 -0.31008 0.00036 0.00000 0.00393 0.00392 -0.30616 D10 -2.88467 -0.00087 0.00000 -0.01034 -0.01772 -2.90238 D11 0.00000 0.00000 0.00000 -0.00235 0.00000 0.00000 D12 2.11065 -0.00095 0.00000 -0.01016 -0.01199 2.09866 D13 -2.17037 -0.00025 0.00000 -0.00339 -0.00070 -2.17107 D14 2.17037 0.00025 0.00000 -0.00225 0.00070 2.17107 D15 -2.00216 -0.00070 0.00000 -0.01006 -0.01129 -2.01345 D16 0.00000 0.00000 0.00000 -0.00329 0.00000 0.00000 D17 -2.11065 0.00095 0.00000 0.00616 0.01199 -2.09866 D18 0.00000 0.00000 0.00000 -0.00165 0.00000 0.00000 D19 2.00216 0.00070 0.00000 0.00512 0.01129 2.01345 D20 1.11347 0.00012 0.00000 0.00007 0.00784 1.12131 D21 -1.63833 -0.00027 0.00000 -0.00347 -0.00150 -1.63983 D22 -0.64671 0.00126 0.00000 0.01425 0.02705 -0.61966 D23 2.88467 0.00087 0.00000 0.01071 0.01772 2.90238 D24 3.06189 0.00003 0.00000 0.00141 0.00542 3.06730 D25 0.31008 -0.00036 0.00000 -0.00213 -0.00392 0.30616 D26 0.64671 -0.00126 0.00000 -0.01425 -0.02705 0.61966 D27 -3.06189 -0.00003 0.00000 -0.00141 -0.00542 -3.06730 D28 -2.88467 -0.00087 0.00000 -0.01071 -0.01772 -2.90238 D29 -0.31008 0.00036 0.00000 0.00213 0.00392 -0.30616 D30 1.11347 0.00012 0.00000 0.00878 0.00784 1.12131 D31 -1.63833 -0.00027 0.00000 -0.00053 -0.00150 -1.63983 D32 0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 D33 -2.11065 0.00095 0.00000 0.01016 0.01199 -2.09866 D34 2.17037 0.00025 0.00000 0.00339 0.00070 2.17107 D35 -2.17037 -0.00025 0.00000 0.00225 -0.00070 -2.17107 D36 2.00216 0.00070 0.00000 0.01006 0.01129 2.01345 D37 0.00000 0.00000 0.00000 0.00329 0.00000 0.00000 D38 2.11065 -0.00095 0.00000 -0.00616 -0.01199 2.09866 D39 0.00000 0.00000 0.00000 0.00165 0.00000 0.00000 D40 -2.00216 -0.00070 0.00000 -0.00512 -0.01129 -2.01345 D41 -1.11347 -0.00012 0.00000 -0.00007 -0.00784 -1.12131 D42 1.63833 0.00027 0.00000 0.00347 0.00150 1.63983 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.032112 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-5.587544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998680 0.420902 2.401134 2 6 0 -1.680626 0.833598 2.369735 3 6 0 -0.822723 0.454153 1.355538 4 6 0 -0.680459 -1.657815 1.584437 5 6 0 -1.494972 -1.922508 2.668447 6 6 0 -2.856416 -1.691066 2.630033 7 1 0 -3.615112 0.680610 3.241757 8 1 0 -1.238598 1.145754 3.299552 9 1 0 -1.028870 -1.967743 3.636999 10 1 0 -3.383558 -1.859503 1.711894 11 1 0 -3.444993 -1.844871 3.515474 12 1 0 -3.530252 0.318231 1.475867 13 1 0 0.212006 0.739093 1.402742 14 1 0 -1.210477 0.353680 0.361164 15 1 0 -1.063783 -1.824054 0.597191 16 1 0 0.382126 -1.786388 1.676458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381511 0.000000 3 C 2.414367 1.381511 0.000000 4 C 3.219038 2.797171 2.129094 0.000000 5 C 2.797171 2.778456 2.797171 1.381511 0.000000 6 C 2.129094 2.797171 3.219038 2.414367 1.381511 7 H 1.074283 2.127455 3.377357 4.102089 3.405863 8 H 2.104864 1.075820 2.104864 3.333637 3.142969 9 H 3.333637 3.142969 3.333637 2.104864 1.075820 10 H 2.413178 3.253541 3.469563 2.713608 2.117952 11 H 2.564113 3.405863 4.102089 3.377357 2.127455 12 H 1.072021 2.117952 2.713608 3.469563 3.253541 13 H 3.377357 2.127455 1.074283 2.564113 3.405863 14 H 2.713608 2.117952 1.072021 2.413178 3.253541 15 H 3.469563 3.253541 2.413178 1.072021 2.117952 16 H 4.102089 3.405863 2.564113 1.074283 2.127455 6 7 8 9 10 6 C 0.000000 7 H 2.564113 0.000000 8 H 3.333637 2.422296 0.000000 9 H 2.104864 3.722719 3.138745 0.000000 10 H 1.072021 2.974268 4.019089 3.043402 0.000000 11 H 1.074283 2.545961 3.722719 2.422296 1.804685 12 H 2.413178 1.804685 3.043402 4.019089 2.195394 13 H 4.102089 4.246438 2.422296 3.722719 4.447062 14 H 3.469563 3.766560 3.043402 4.019089 3.383036 15 H 2.713608 4.447062 4.019089 3.043402 2.573942 16 H 3.377357 4.951177 3.722719 2.422296 3.766560 11 12 13 14 15 11 H 0.000000 12 H 2.974268 0.000000 13 H 4.951177 3.766560 0.000000 14 H 4.447062 2.573942 1.804685 0.000000 15 H 3.766560 3.383036 2.974268 2.195394 0.000000 16 H 4.246438 4.447062 2.545961 2.974268 1.804685 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 1.207183 1.064547 0.177496 2 6 0 0.000000 1.389228 -0.410604 3 6 0 -1.207183 1.064547 0.177496 4 6 0 -1.207183 -1.064547 0.177496 5 6 0 0.000000 -1.389228 -0.410604 6 6 0 1.207183 -1.064547 0.177496 7 1 0 2.123219 1.272980 -0.343578 8 1 0 0.000000 1.569372 -1.471235 9 1 0 0.000000 -1.569372 -1.471235 10 1 0 1.286971 -1.097697 1.246030 11 1 0 2.123219 -1.272980 -0.343578 12 1 0 1.286971 1.097697 1.246030 13 1 0 -2.123219 1.272980 -0.343578 14 1 0 -1.286971 1.097697 1.246030 15 1 0 -1.286971 -1.097697 1.246030 16 1 0 -2.123219 -1.272980 -0.343578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345267 3.7793571 2.3853228 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 229.0569762773 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) (B1) (A2) (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) = -231.602748016 A.U. after 9 cycles Convg = 0.4442D-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 0.000002998 0.001097862 0.000969900 2 6 0.000415428 0.000103074 0.000867812 3 6 0.000727993 0.001108941 0.000621523 4 6 0.000859568 -0.000844333 0.000833223 5 6 0.000412914 0.000140396 0.000863766 6 6 0.000134573 -0.000855412 0.001181599 7 1 0.000243563 -0.000029750 0.000021858 8 1 0.000242825 -0.000026302 0.000504499 9 1 0.000229922 0.000165254 0.000483738 10 1 -0.000792848 0.000250640 -0.001764850 11 1 0.000237131 0.000065746 0.000011508 12 1 -0.000727186 -0.000724136 -0.001659202 13 1 -0.000134308 -0.000035524 0.000203434 14 1 -0.000823084 -0.000725602 -0.001613121 15 1 -0.000888746 0.000249174 -0.001718769 16 1 -0.000140741 0.000059972 0.000193084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764850 RMS 0.000743755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001862001 RMS 0.000465009 Search for a saddle point. Step number 21 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 15 16 17 18 19 20 21 Eigenvalues --- -0.20684 -0.04074 -0.02097 0.01208 0.01287 Eigenvalues --- 0.01668 0.02171 0.02236 0.02434 0.02551 Eigenvalues --- 0.02767 0.02935 0.03095 0.03161 0.03731 Eigenvalues --- 0.05660 0.05672 0.05832 0.06080 0.06690 Eigenvalues --- 0.06923 0.06999 0.09253 0.12186 0.12695 Eigenvalues --- 0.12891 0.19454 0.29481 0.29766 0.35851 Eigenvalues --- 0.37411 0.38053 0.38199 0.38233 0.38605 Eigenvalues --- 0.38739 0.38853 0.38878 0.38931 0.40768 Eigenvalues --- 0.42776 0.477221000.000001000.000001000.00000 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 0.22723 -0.00194 -0.00355 -0.22723 0.00000 R6 R7 R8 R9 R10 1 0.57221 0.00194 0.00355 -0.22723 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22723 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57221 -0.03455 -0.02920 0.00456 0.00000 A5 A6 A7 A8 A9 1 -0.00524 0.00524 -0.09170 0.03455 0.02920 A10 A11 A12 A13 A14 1 -0.00280 -0.01707 -0.00456 -0.09170 -0.01707 A15 A16 A17 A18 A19 1 -0.00280 0.02920 0.03455 -0.00456 0.00000 A20 A21 A22 A23 A24 1 0.00524 -0.00524 -0.02920 -0.03455 0.00456 A25 A26 A27 A28 A29 1 0.09170 0.00280 0.01707 0.09170 0.01707 A30 D1 D2 D3 D4 1 0.00280 0.09735 0.09626 -0.01946 -0.02054 D5 D6 D7 D8 D9 1 0.04596 0.09735 -0.01946 0.04488 0.09626 D10 D11 D12 D13 D14 1 -0.02054 0.00000 0.00918 0.00015 -0.00015 D15 D16 D17 D18 D19 1 0.00903 0.00000 -0.00918 0.00000 -0.00903 D20 D21 D22 D23 D24 1 -0.04596 -0.04488 0.01946 0.02054 -0.09735 D25 D26 D27 D28 D29 1 -0.09626 0.01946 -0.09735 0.02054 -0.09626 D30 D31 D32 D33 D34 1 0.04596 0.04488 0.00000 0.00918 0.00015 D35 D36 D37 D38 D39 1 -0.00015 0.00903 0.00000 -0.00918 0.00000 D40 D41 D42 1 -0.00903 -0.04596 -0.04488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.22723 0.00000 -0.20684 2 R2 0.00417 -0.00194 0.00000 -0.04074 3 R3 0.00346 -0.00355 0.00000 -0.02097 4 R4 -0.06454 -0.22723 0.00054 0.01208 5 R5 0.00000 0.00000 0.00000 0.01287 6 R6 0.57968 0.57221 0.00000 0.01668 7 R7 -0.00417 0.00194 -0.00048 0.02171 8 R8 -0.00346 0.00355 0.00000 0.02236 9 R9 -0.06454 -0.22723 0.00000 0.02434 10 R10 -0.00346 0.00355 0.00000 0.02551 11 R11 -0.00417 0.00194 0.00000 0.02767 12 R12 0.06454 0.22723 0.00000 0.02935 13 R13 0.00000 0.00000 0.00000 0.03095 14 R14 0.00346 -0.00355 0.00000 0.03161 15 R15 0.00417 -0.00194 -0.00083 0.03731 16 R16 -0.57968 -0.57221 0.00000 0.05660 17 A1 -0.04678 -0.03455 -0.00016 0.05672 18 A2 -0.02143 -0.02920 0.00000 0.05832 19 A3 -0.01888 0.00456 0.00000 0.06080 20 A4 0.00000 0.00000 -0.00026 0.06690 21 A5 -0.00970 -0.00524 0.00000 0.06923 22 A6 0.00970 0.00524 0.00000 0.06999 23 A7 -0.10824 -0.09170 0.00015 0.09253 24 A8 0.04678 0.03455 0.00000 0.12186 25 A9 0.02143 0.02920 0.00000 0.12695 26 A10 -0.04649 -0.00280 0.00000 0.12891 27 A11 -0.00872 -0.01707 -0.00097 0.19454 28 A12 0.01888 -0.00456 -0.00049 0.29481 29 A13 -0.10824 -0.09170 0.00000 0.29766 30 A14 -0.00872 -0.01707 0.00000 0.35851 31 A15 -0.04649 -0.00280 0.00000 0.37411 32 A16 0.02143 0.02920 0.00000 0.38053 33 A17 0.04678 0.03455 0.00000 0.38199 34 A18 0.01888 -0.00456 0.00000 0.38233 35 A19 0.00000 0.00000 0.00318 0.38605 36 A20 0.00970 0.00524 0.00000 0.38739 37 A21 -0.00970 -0.00524 0.00233 0.38853 38 A22 -0.02143 -0.02920 0.00000 0.38878 39 A23 -0.04678 -0.03455 0.00000 0.38931 40 A24 -0.01888 0.00456 0.00000 0.40768 41 A25 0.10824 0.09170 -0.00048 0.42776 42 A26 0.04649 0.00280 0.00086 0.47722 43 A27 0.00872 0.01707 0.000001000.00000 44 A28 0.10824 0.09170 0.000001000.00000 45 A29 0.00872 0.01707 0.000001000.00000 46 A30 0.04649 0.00280 0.000001000.00000 47 D1 0.16585 0.09735 0.000001000.00000 48 D2 0.16385 0.09626 0.000001000.00000 49 D3 -0.01378 -0.01946 0.000001000.00000 50 D4 -0.01579 -0.02054 0.000001000.00000 51 D5 0.05425 0.04596 0.000001000.00000 52 D6 0.16585 0.09735 0.000001000.00000 53 D7 -0.01378 -0.01946 0.000001000.00000 54 D8 0.05225 0.04488 0.000001000.00000 55 D9 0.16385 0.09626 0.000001000.00000 56 D10 -0.01579 -0.02054 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00063 0.00918 0.000001000.00000 59 D13 0.01205 0.00015 0.000001000.00000 60 D14 -0.01205 -0.00015 0.000001000.00000 61 D15 -0.01141 0.00903 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00063 -0.00918 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01141 -0.00903 0.000001000.00000 66 D20 -0.05425 -0.04596 0.000001000.00000 67 D21 -0.05225 -0.04488 0.000001000.00000 68 D22 0.01378 0.01946 0.000001000.00000 69 D23 0.01579 0.02054 0.000001000.00000 70 D24 -0.16585 -0.09735 0.000001000.00000 71 D25 -0.16385 -0.09626 0.000001000.00000 72 D26 0.01378 0.01946 0.000001000.00000 73 D27 -0.16585 -0.09735 0.000001000.00000 74 D28 0.01579 0.02054 0.000001000.00000 75 D29 -0.16385 -0.09626 0.000001000.00000 76 D30 0.05425 0.04596 0.000001000.00000 77 D31 0.05225 0.04488 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00063 0.00918 0.000001000.00000 80 D34 0.01205 0.00015 0.000001000.00000 81 D35 -0.01205 -0.00015 0.000001000.00000 82 D36 -0.01141 0.00903 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00063 -0.00918 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01141 -0.00903 0.000001000.00000 87 D41 -0.05425 -0.04596 0.000001000.00000 88 D42 -0.05225 -0.04488 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07397171D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303480 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00043 0.00000 -0.00043 -0.00043 2.61025 R2 2.03010 -0.00013 0.00000 -0.00042 -0.00042 2.02968 R3 2.02583 0.00186 0.00000 0.00416 -0.00060 2.02523 R4 2.61068 0.00043 0.00000 -0.00043 -0.00043 2.61025 R5 2.03301 0.00053 0.00000 0.00072 0.00072 2.03373 R6 4.02340 0.00039 0.00000 0.00428 0.00615 4.02955 R7 2.03010 -0.00013 0.00000 -0.00042 -0.00042 2.02968 R8 2.02583 0.00186 0.00000 0.00416 -0.00060 2.02523 R9 2.61068 0.00043 0.00000 0.00190 -0.00043 2.61025 R10 2.02583 0.00186 0.00000 0.00395 -0.00060 2.02523 R11 2.03010 -0.00013 0.00000 -0.00035 -0.00042 2.02968 R12 2.61068 0.00043 0.00000 0.00190 -0.00043 2.61025 R13 2.03301 0.00053 0.00000 0.00167 0.00072 2.03373 R14 2.02583 0.00186 0.00000 0.00395 -0.00060 2.02523 R15 2.03010 -0.00013 0.00000 -0.00035 -0.00042 2.02968 R16 4.02340 0.00039 0.00000 0.00428 0.00615 4.02955 A1 2.08635 -0.00010 0.00000 0.00095 0.00094 2.08730 A2 2.07382 0.00007 0.00000 -0.00022 -0.00130 2.07252 A3 1.99764 0.00017 0.00000 0.00156 0.00478 2.00242 A4 2.12598 -0.00077 0.00000 0.00093 0.00092 2.12691 A5 2.04771 0.00038 0.00000 0.00014 0.00014 2.04785 A6 2.04771 0.00038 0.00000 0.00014 0.00014 2.04785 A7 1.80803 0.00017 0.00000 -0.00329 -0.00225 1.80579 A8 2.08635 -0.00010 0.00000 0.00095 0.00094 2.08730 A9 2.07382 0.00007 0.00000 -0.00022 -0.00130 2.07252 A10 1.76606 -0.00008 0.00000 -0.00054 -0.00057 1.76549 A11 1.60172 -0.00035 0.00000 -0.00040 -0.00567 1.59605 A12 1.99764 0.00017 0.00000 0.00156 0.00478 2.00242 A13 1.80803 0.00017 0.00000 0.00307 -0.00225 1.80579 A14 1.60172 -0.00035 0.00000 -0.00592 -0.00567 1.59605 A15 1.76606 -0.00008 0.00000 -0.00076 -0.00057 1.76549 A16 2.07382 0.00007 0.00000 0.00079 -0.00130 2.07252 A17 2.08635 -0.00010 0.00000 -0.00073 0.00094 2.08730 A18 1.99764 0.00017 0.00000 0.00173 0.00478 2.00242 A19 2.12598 -0.00077 0.00000 -0.00635 0.00092 2.12691 A20 2.04771 0.00038 0.00000 0.00296 0.00014 2.04785 A21 2.04771 0.00038 0.00000 0.00296 0.00014 2.04785 A22 2.07382 0.00007 0.00000 0.00079 -0.00130 2.07252 A23 2.08635 -0.00010 0.00000 -0.00073 0.00094 2.08730 A24 1.99764 0.00017 0.00000 0.00173 0.00478 2.00242 A25 1.80803 0.00017 0.00000 -0.00329 -0.00225 1.80579 A26 1.76606 -0.00008 0.00000 -0.00054 -0.00057 1.76549 A27 1.60172 -0.00035 0.00000 -0.00040 -0.00567 1.59605 A28 1.80803 0.00017 0.00000 0.00307 -0.00225 1.80579 A29 1.60172 -0.00035 0.00000 -0.00592 -0.00567 1.59605 A30 1.76606 -0.00008 0.00000 -0.00076 -0.00057 1.76549 D1 3.06730 0.00004 0.00000 0.00238 0.00238 3.06968 D2 0.30616 -0.00004 0.00000 -0.00121 -0.00122 0.30494 D3 -0.61966 0.00036 0.00000 0.00744 0.01274 -0.60692 D4 2.90238 0.00028 0.00000 0.00385 0.00914 2.91153 D5 -1.12131 -0.00007 0.00000 -0.00492 -0.00422 -1.12553 D6 -3.06730 -0.00004 0.00000 -0.00238 -0.00238 -3.06968 D7 0.61966 -0.00036 0.00000 -0.00744 -0.01274 0.60692 D8 1.63983 0.00001 0.00000 -0.00132 -0.00062 1.63921 D9 -0.30616 0.00004 0.00000 0.00121 0.00122 -0.30494 D10 -2.90238 -0.00028 0.00000 -0.00385 -0.00914 -2.91153 D11 0.00000 0.00000 0.00000 -0.00171 0.00000 0.00000 D12 2.09866 0.00000 0.00000 -0.00211 -0.00342 2.09524 D13 -2.17107 0.00008 0.00000 -0.00182 0.00011 -2.17097 D14 2.17107 -0.00008 0.00000 -0.00223 -0.00011 2.17097 D15 -2.01345 -0.00008 0.00000 -0.00263 -0.00352 -2.01698 D16 0.00000 0.00000 0.00000 -0.00233 0.00000 0.00000 D17 -2.09866 0.00000 0.00000 -0.00079 0.00342 -2.09524 D18 0.00000 0.00000 0.00000 -0.00119 0.00000 0.00000 D19 2.01345 0.00008 0.00000 -0.00089 0.00352 2.01698 D20 1.12131 0.00007 0.00000 -0.00136 0.00422 1.12553 D21 -1.63983 -0.00001 0.00000 -0.00080 0.00062 -1.63921 D22 -0.61966 0.00036 0.00000 0.00358 0.01274 -0.60692 D23 2.90238 0.00028 0.00000 0.00414 0.00914 2.91153 D24 3.06730 0.00004 0.00000 -0.00050 0.00238 3.06968 D25 0.30616 -0.00004 0.00000 0.00006 -0.00122 0.30494 D26 0.61966 -0.00036 0.00000 -0.00358 -0.01274 0.60692 D27 -3.06730 -0.00004 0.00000 0.00050 -0.00238 -3.06968 D28 -2.90238 -0.00028 0.00000 -0.00414 -0.00914 -2.91153 D29 -0.30616 0.00004 0.00000 -0.00006 0.00122 -0.30494 D30 1.12131 0.00007 0.00000 0.00492 0.00422 1.12553 D31 -1.63983 -0.00001 0.00000 0.00132 0.00062 -1.63921 D32 0.00000 0.00000 0.00000 0.00171 0.00000 0.00000 D33 -2.09866 0.00000 0.00000 0.00211 0.00342 -2.09524 D34 2.17107 -0.00008 0.00000 0.00182 -0.00011 2.17097 D35 -2.17107 0.00008 0.00000 0.00223 0.00011 -2.17097 D36 2.01345 0.00008 0.00000 0.00263 0.00352 2.01698 D37 0.00000 0.00000 0.00000 0.00233 0.00000 0.00000 D38 2.09866 0.00000 0.00000 0.00079 -0.00342 2.09524 D39 0.00000 0.00000 0.00000 0.00119 0.00000 0.00000 D40 -2.01345 -0.00008 0.00000 0.00089 -0.00352 -2.01698 D41 -1.12131 -0.00007 0.00000 0.00136 -0.00422 -1.12553 D42 1.63983 0.00001 0.00000 0.00080 -0.00062 1.63921 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.008695 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-1.836776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999240 0.422411 2.400272 2 6 0 -1.680486 0.832181 2.369982 3 6 0 -0.823084 0.455665 1.354581 4 6 0 -0.680602 -1.659531 1.583830 5 6 0 -1.495024 -1.921065 2.668384 6 6 0 -2.856758 -1.692785 2.629521 7 1 0 -3.615982 0.681417 3.240600 8 1 0 -1.238079 1.142901 3.300542 9 1 0 -1.028748 -1.964701 3.637350 10 1 0 -3.380517 -1.855149 1.708727 11 1 0 -3.445731 -1.846014 3.514528 12 1 0 -3.526616 0.313744 1.473658 13 1 0 0.211626 0.739907 1.401350 14 1 0 -1.214361 0.349078 0.362568 15 1 0 -1.068262 -1.819816 0.597637 16 1 0 0.381877 -1.787524 1.675278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.414588 1.381283 0.000000 4 C 3.221357 2.797576 2.132349 0.000000 5 C 2.797576 2.775573 2.797576 1.381283 0.000000 6 C 2.132349 2.797576 3.221357 2.414588 1.381283 7 H 1.074060 2.127640 3.377619 4.103825 3.405702 8 H 2.105060 1.076203 2.105060 3.333392 3.139034 9 H 3.333392 3.139034 3.333392 2.105060 1.076203 10 H 2.410579 3.247939 3.464931 2.709872 2.116689 11 H 2.566451 3.405702 4.103825 3.377619 2.127640 12 H 1.071703 2.116689 2.709872 3.464931 3.247939 13 H 3.377619 2.127640 1.074060 2.566451 3.405702 14 H 2.709872 2.116689 1.071703 2.410579 3.247939 15 H 3.464931 3.247939 2.410579 1.071703 2.116689 16 H 4.103825 3.405702 2.566451 1.074060 2.127640 6 7 8 9 10 6 C 0.000000 7 H 2.566451 0.000000 8 H 3.333392 2.423011 0.000000 9 H 2.105060 3.721979 3.132802 0.000000 10 H 1.071703 2.972583 4.014003 3.043420 0.000000 11 H 1.074060 2.547926 3.721979 2.423011 1.807001 12 H 2.410579 1.807001 3.043420 4.014003 2.186482 13 H 4.103825 4.246981 2.423011 3.721979 4.442105 14 H 3.464931 3.763150 3.043420 4.014003 3.370904 15 H 2.709872 4.442105 4.014003 3.043420 2.565598 16 H 3.377619 4.952653 3.721979 2.423011 3.763150 11 12 13 14 15 11 H 0.000000 12 H 2.972583 0.000000 13 H 4.952653 3.763150 0.000000 14 H 4.442105 2.565598 1.807001 0.000000 15 H 3.763150 3.370904 2.972583 2.186482 0.000000 16 H 4.246981 4.442105 2.547926 2.972583 1.807001 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 1.207294 1.066174 0.177749 2 6 0 0.000000 1.387786 -0.411275 3 6 0 -1.207294 1.066174 0.177749 4 6 0 -1.207294 -1.066174 0.177749 5 6 0 0.000000 -1.387786 -0.411275 6 6 0 1.207294 -1.066174 0.177749 7 1 0 2.123490 1.273963 -0.342840 8 1 0 0.000000 1.566401 -1.472552 9 1 0 0.000000 -1.566401 -1.472552 10 1 0 1.282799 -1.093241 1.246447 11 1 0 2.123490 -1.273963 -0.342840 12 1 0 1.282799 1.093241 1.246447 13 1 0 -2.123490 1.273963 -0.342840 14 1 0 -1.282799 1.093241 1.246447 15 1 0 -1.282799 -1.093241 1.246447 16 1 0 -2.123490 -1.273963 -0.342840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344578 3.7779512 2.3853621 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 229.0637650151 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) (B1) (A1) (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) = -231.602766186 A.U. after 8 cycles Convg = 0.6819D-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 0.000813722 0.000540349 0.000954045 2 6 0.000510146 0.000751212 0.001085540 3 6 0.000223146 0.000531325 0.001237830 4 6 0.000273803 -0.000220699 0.001319336 5 6 0.000589578 -0.000427976 0.001213342 6 6 0.000864379 -0.000211674 0.001035551 7 1 0.000038875 0.000010940 -0.000098115 8 1 0.000102787 0.000054735 0.000215647 9 1 0.000106026 0.000006640 0.000220859 10 1 -0.001169205 -0.000287470 -0.001595426 11 1 0.000041387 -0.000026363 -0.000094072 12 1 -0.001173950 -0.000217025 -0.001603060 13 1 -0.000101140 0.000008801 -0.000030835 14 1 -0.000512836 -0.000206923 -0.001920741 15 1 -0.000508091 -0.000277368 -0.001913106 16 1 -0.000098627 -0.000028503 -0.000026792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920741 RMS 0.000758406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001985732 RMS 0.000484260 Search for a saddle point. Step number 22 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 15 16 17 18 19 20 21 22 Eigenvalues --- -0.20686 -0.04081 -0.02097 0.01287 0.01530 Eigenvalues --- 0.01668 0.01683 0.02237 0.02434 0.02553 Eigenvalues --- 0.02768 0.02934 0.03095 0.03160 0.04405 Eigenvalues --- 0.05208 0.05663 0.05833 0.06081 0.06930 Eigenvalues --- 0.07000 0.07005 0.09340 0.12203 0.12706 Eigenvalues --- 0.12903 0.19539 0.29190 0.29776 0.35851 Eigenvalues --- 0.37405 0.38053 0.38199 0.38234 0.38481 Eigenvalues --- 0.38739 0.38818 0.38878 0.38931 0.40757 Eigenvalues --- 0.42917 0.476321000.000001000.000001000.00000 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 0.22726 -0.00194 -0.00355 -0.22726 0.00000 R6 R7 R8 R9 R10 1 0.57206 0.00194 0.00355 -0.22726 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22726 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57206 -0.03434 -0.02861 0.00479 0.00000 A5 A6 A7 A8 A9 1 -0.00530 0.00530 -0.09183 0.03434 0.02861 A10 A11 A12 A13 A14 1 -0.00263 -0.01719 -0.00479 -0.09183 -0.01719 A15 A16 A17 A18 A19 1 -0.00263 0.02861 0.03434 -0.00479 0.00000 A20 A21 A22 A23 A24 1 0.00530 -0.00530 -0.02861 -0.03434 0.00479 A25 A26 A27 A28 A29 1 0.09183 0.00263 0.01719 0.09183 0.01719 A30 D1 D2 D3 D4 1 0.00263 0.09750 0.09642 -0.01948 -0.02057 D5 D6 D7 D8 D9 1 0.04607 0.09750 -0.01948 0.04499 0.09642 D10 D11 D12 D13 D14 1 -0.02057 0.00000 0.00940 0.00019 -0.00019 D15 D16 D17 D18 D19 1 0.00921 0.00000 -0.00940 0.00000 -0.00921 D20 D21 D22 D23 D24 1 -0.04607 -0.04498 0.01948 0.02057 -0.09750 D25 D26 D27 D28 D29 1 -0.09642 0.01948 -0.09750 0.02057 -0.09642 D30 D31 D32 D33 D34 1 0.04607 0.04498 0.00000 0.00940 0.00019 D35 D36 D37 D38 D39 1 -0.00019 0.00921 0.00000 -0.00940 0.00000 D40 D41 D42 1 -0.00921 -0.04607 -0.04499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.22726 0.00000 -0.20686 2 R2 0.00417 -0.00194 0.00000 -0.04081 3 R3 0.00346 -0.00355 0.00000 -0.02097 4 R4 -0.06457 -0.22726 0.00000 0.01287 5 R5 0.00000 0.00000 0.00030 0.01530 6 R6 0.57963 0.57206 0.00000 0.01668 7 R7 -0.00417 0.00194 -0.00008 0.01683 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06457 -0.22726 0.00000 0.02434 10 R10 -0.00346 0.00355 0.00000 0.02553 11 R11 -0.00417 0.00194 0.00000 0.02768 12 R12 0.06457 0.22726 0.00000 0.02934 13 R13 0.00000 0.00000 0.00000 0.03095 14 R14 0.00346 -0.00355 0.00000 0.03160 15 R15 0.00417 -0.00194 -0.00017 0.04405 16 R16 -0.57963 -0.57206 0.00029 0.05208 17 A1 -0.04640 -0.03434 0.00000 0.05663 18 A2 -0.02069 -0.02861 0.00000 0.05833 19 A3 -0.01850 0.00479 0.00000 0.06081 20 A4 0.00000 0.00000 0.00000 0.06930 21 A5 -0.00978 -0.00530 0.00021 0.07000 22 A6 0.00978 0.00530 0.00000 0.07005 23 A7 -0.10824 -0.09183 -0.00022 0.09340 24 A8 0.04640 0.03434 0.00000 0.12203 25 A9 0.02069 0.02861 0.00000 0.12706 26 A10 -0.04637 -0.00263 0.00000 0.12903 27 A11 -0.00891 -0.01719 -0.00148 0.19539 28 A12 0.01850 -0.00479 -0.00046 0.29190 29 A13 -0.10824 -0.09183 0.00000 0.29776 30 A14 -0.00891 -0.01719 0.00000 0.35851 31 A15 -0.04637 -0.00263 0.00000 0.37405 32 A16 0.02069 0.02861 0.00000 0.38053 33 A17 0.04640 0.03434 0.00000 0.38199 34 A18 0.01850 -0.00479 0.00000 0.38234 35 A19 0.00000 0.00000 0.00362 0.38481 36 A20 0.00978 0.00530 0.00000 0.38739 37 A21 -0.00978 -0.00530 0.00152 0.38818 38 A22 -0.02069 -0.02861 0.00000 0.38878 39 A23 -0.04640 -0.03434 0.00000 0.38931 40 A24 -0.01850 0.00479 0.00000 0.40757 41 A25 0.10824 0.09183 -0.00153 0.42917 42 A26 0.04637 0.00263 0.00043 0.47632 43 A27 0.00891 0.01719 0.000001000.00000 44 A28 0.10824 0.09183 0.000001000.00000 45 A29 0.00891 0.01719 0.000001000.00000 46 A30 0.04637 0.00263 0.000001000.00000 47 D1 0.16601 0.09750 0.000001000.00000 48 D2 0.16400 0.09642 0.000001000.00000 49 D3 -0.01380 -0.01948 0.000001000.00000 50 D4 -0.01580 -0.02057 0.000001000.00000 51 D5 0.05430 0.04607 0.000001000.00000 52 D6 0.16601 0.09750 0.000001000.00000 53 D7 -0.01380 -0.01948 0.000001000.00000 54 D8 0.05230 0.04499 0.000001000.00000 55 D9 0.16400 0.09642 0.000001000.00000 56 D10 -0.01580 -0.02057 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00081 0.00940 0.000001000.00000 59 D13 0.01208 0.00019 0.000001000.00000 60 D14 -0.01208 -0.00019 0.000001000.00000 61 D15 -0.01127 0.00921 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00081 -0.00940 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01127 -0.00921 0.000001000.00000 66 D20 -0.05430 -0.04607 0.000001000.00000 67 D21 -0.05230 -0.04498 0.000001000.00000 68 D22 0.01380 0.01948 0.000001000.00000 69 D23 0.01580 0.02057 0.000001000.00000 70 D24 -0.16601 -0.09750 0.000001000.00000 71 D25 -0.16400 -0.09642 0.000001000.00000 72 D26 0.01380 0.01948 0.000001000.00000 73 D27 -0.16601 -0.09750 0.000001000.00000 74 D28 0.01580 0.02057 0.000001000.00000 75 D29 -0.16400 -0.09642 0.000001000.00000 76 D30 0.05430 0.04607 0.000001000.00000 77 D31 0.05230 0.04498 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00081 0.00940 0.000001000.00000 80 D34 0.01208 0.00019 0.000001000.00000 81 D35 -0.01208 -0.00019 0.000001000.00000 82 D36 -0.01127 0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00081 -0.00940 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01127 -0.00921 0.000001000.00000 87 D41 -0.05430 -0.04607 0.000001000.00000 88 D42 -0.05230 -0.04499 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.08050252D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188914 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00036 0.00000 0.00088 0.00088 2.61113 R2 2.02968 -0.00010 0.00000 -0.00019 -0.00019 2.02949 R3 2.02523 0.00199 0.00000 0.00441 0.00492 2.03015 R4 2.61025 0.00036 0.00000 0.00088 0.00088 2.61113 R5 2.03373 0.00024 0.00000 0.00065 0.00065 2.03438 R6 4.02955 0.00074 0.00000 0.00421 0.00401 4.03356 R7 2.02968 -0.00010 0.00000 -0.00019 -0.00019 2.02949 R8 2.02523 0.00199 0.00000 0.00441 0.00492 2.03015 R9 2.61025 0.00036 0.00000 0.00063 0.00088 2.61113 R10 2.02523 0.00199 0.00000 0.00443 0.00492 2.03015 R11 2.02968 -0.00010 0.00000 -0.00019 -0.00019 2.02949 R12 2.61025 0.00036 0.00000 0.00063 0.00088 2.61113 R13 2.03373 0.00024 0.00000 0.00055 0.00065 2.03438 R14 2.02523 0.00199 0.00000 0.00443 0.00492 2.03015 R15 2.02968 -0.00010 0.00000 -0.00019 -0.00019 2.02949 R16 4.02955 0.00074 0.00000 0.00421 0.00401 4.03356 A1 2.08730 -0.00010 0.00000 0.00008 0.00008 2.08737 A2 2.07252 0.00014 0.00000 0.00097 0.00109 2.07360 A3 2.00242 -0.00006 0.00000 -0.00066 -0.00100 2.00142 A4 2.12691 -0.00092 0.00000 -0.00390 -0.00390 2.12300 A5 2.04785 0.00044 0.00000 0.00184 0.00184 2.04968 A6 2.04785 0.00044 0.00000 0.00184 0.00184 2.04968 A7 1.80579 0.00021 0.00000 0.00067 0.00056 1.80635 A8 2.08730 -0.00010 0.00000 0.00008 0.00008 2.08737 A9 2.07252 0.00014 0.00000 0.00097 0.00109 2.07360 A10 1.76549 -0.00009 0.00000 -0.00125 -0.00124 1.76424 A11 1.59605 -0.00006 0.00000 -0.00023 0.00034 1.59639 A12 2.00242 -0.00006 0.00000 -0.00066 -0.00100 2.00142 A13 1.80579 0.00021 0.00000 -0.00001 0.00056 1.80635 A14 1.59605 -0.00006 0.00000 0.00036 0.00034 1.59639 A15 1.76549 -0.00009 0.00000 -0.00123 -0.00124 1.76424 A16 2.07252 0.00014 0.00000 0.00086 0.00109 2.07360 A17 2.08730 -0.00010 0.00000 0.00026 0.00008 2.08737 A18 2.00242 -0.00006 0.00000 -0.00067 -0.00100 2.00142 A19 2.12691 -0.00092 0.00000 -0.00312 -0.00390 2.12300 A20 2.04785 0.00044 0.00000 0.00153 0.00184 2.04968 A21 2.04785 0.00044 0.00000 0.00153 0.00184 2.04968 A22 2.07252 0.00014 0.00000 0.00086 0.00109 2.07360 A23 2.08730 -0.00010 0.00000 0.00026 0.00008 2.08737 A24 2.00242 -0.00006 0.00000 -0.00067 -0.00100 2.00142 A25 1.80579 0.00021 0.00000 0.00067 0.00056 1.80635 A26 1.76549 -0.00009 0.00000 -0.00125 -0.00124 1.76424 A27 1.59605 -0.00006 0.00000 -0.00023 0.00034 1.59639 A28 1.80579 0.00021 0.00000 -0.00001 0.00056 1.80635 A29 1.59605 -0.00006 0.00000 0.00036 0.00034 1.59639 A30 1.76549 -0.00009 0.00000 -0.00123 -0.00124 1.76424 D1 3.06968 0.00006 0.00000 -0.00011 -0.00011 3.06957 D2 0.30494 0.00005 0.00000 0.00013 0.00013 0.30507 D3 -0.60692 -0.00002 0.00000 0.00050 -0.00008 -0.60700 D4 2.91153 -0.00003 0.00000 0.00073 0.00016 2.91169 D5 -1.12553 -0.00007 0.00000 -0.00094 -0.00102 -1.12655 D6 -3.06968 -0.00006 0.00000 0.00011 0.00011 -3.06957 D7 0.60692 0.00002 0.00000 -0.00050 0.00008 0.60700 D8 1.63921 -0.00007 0.00000 -0.00118 -0.00125 1.63796 D9 -0.30494 -0.00005 0.00000 -0.00013 -0.00013 -0.30507 D10 -2.91153 0.00003 0.00000 -0.00073 -0.00016 -2.91169 D11 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D12 2.09524 0.00016 0.00000 0.00118 0.00132 2.09657 D13 -2.17097 0.00007 0.00000 0.00043 0.00022 -2.17075 D14 2.17097 -0.00007 0.00000 0.00001 -0.00022 2.17075 D15 -2.01698 0.00009 0.00000 0.00101 0.00110 -2.01587 D16 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D17 -2.09524 -0.00016 0.00000 -0.00087 -0.00132 -2.09657 D18 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D19 2.01698 -0.00009 0.00000 -0.00063 -0.00110 2.01587 D20 1.12553 0.00007 0.00000 0.00162 0.00102 1.12655 D21 -1.63921 0.00007 0.00000 0.00141 0.00125 -1.63796 D22 -0.60692 -0.00002 0.00000 0.00091 -0.00008 -0.60700 D23 2.91153 -0.00003 0.00000 0.00070 0.00016 2.91169 D24 3.06968 0.00006 0.00000 0.00021 -0.00011 3.06957 D25 0.30494 0.00005 0.00000 -0.00001 0.00013 0.30507 D26 0.60692 0.00002 0.00000 -0.00091 0.00008 0.60700 D27 -3.06968 -0.00006 0.00000 -0.00021 0.00011 -3.06957 D28 -2.91153 0.00003 0.00000 -0.00070 -0.00016 -2.91169 D29 -0.30494 -0.00005 0.00000 0.00001 -0.00013 -0.30507 D30 1.12553 0.00007 0.00000 0.00094 0.00102 1.12655 D31 -1.63921 0.00007 0.00000 0.00118 0.00125 -1.63796 D32 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D33 -2.09524 -0.00016 0.00000 -0.00118 -0.00132 -2.09657 D34 2.17097 -0.00007 0.00000 -0.00043 -0.00022 2.17075 D35 -2.17097 0.00007 0.00000 -0.00001 0.00022 -2.17075 D36 2.01698 -0.00009 0.00000 -0.00101 -0.00110 2.01587 D37 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 D38 2.09524 0.00016 0.00000 0.00087 0.00132 2.09657 D39 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D40 -2.01698 0.00009 0.00000 0.00063 0.00110 -2.01587 D41 -1.12553 -0.00007 0.00000 -0.00162 -0.00102 -1.12655 D42 1.63921 -0.00007 0.00000 -0.00141 -0.00125 1.63796 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005941 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-3.151106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998309 0.423530 2.400155 2 6 0 -1.679369 0.834448 2.372379 3 6 0 -0.823784 0.456759 1.355248 4 6 0 -0.681161 -1.660540 1.584725 5 6 0 -1.493651 -1.922600 2.671193 6 6 0 -2.855685 -1.693769 2.629632 7 1 0 -3.616543 0.681012 3.239729 8 1 0 -1.236743 1.144730 3.303381 9 1 0 -1.027222 -1.965689 3.640494 10 1 0 -3.380104 -1.856882 1.706315 11 1 0 -3.446328 -1.845882 3.513599 12 1 0 -3.526402 0.314961 1.470926 13 1 0 0.211307 0.739506 1.400363 14 1 0 -1.216657 0.350257 0.361043 15 1 0 -1.070360 -1.821586 0.596431 16 1 0 0.381521 -1.787388 1.674233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381748 0.000000 3 C 2.412777 1.381748 0.000000 4 C 3.221405 2.800319 2.134469 0.000000 5 C 2.800319 2.779406 2.800319 1.381748 0.000000 6 C 2.134469 2.800319 3.221405 2.412777 1.381748 7 H 1.073962 2.128023 3.376545 4.103459 3.407154 8 H 2.106908 1.076549 2.106908 3.336464 3.142321 9 H 3.336464 3.142321 3.336464 2.106908 1.076549 10 H 2.414013 3.252599 3.465682 2.708806 2.119909 11 H 2.567238 3.407154 4.103459 3.376545 2.128023 12 H 1.074307 2.119909 2.708806 3.465682 3.252599 13 H 3.376545 2.128023 1.073962 2.567238 3.407154 14 H 2.708806 2.119909 1.074307 2.414013 3.252599 15 H 3.465682 3.252599 2.414013 1.074307 2.119909 16 H 4.103459 3.407154 2.567238 1.073962 2.128023 6 7 8 9 10 6 C 0.000000 7 H 2.567238 0.000000 8 H 3.336464 2.425393 0.000000 9 H 2.106908 3.724275 3.135642 0.000000 10 H 1.074307 2.974587 4.019240 3.047777 0.000000 11 H 1.073962 2.547385 3.724275 2.425393 1.808531 12 H 2.414013 1.808531 3.047777 4.019240 2.189454 13 H 4.103459 4.247249 2.425393 3.724275 4.442192 14 H 3.465682 3.762404 3.047777 4.019240 3.370715 15 H 2.708806 4.442192 4.019240 3.047777 2.562812 16 H 3.376545 4.952605 3.724275 2.425393 3.762404 11 12 13 14 15 11 H 0.000000 12 H 2.974587 0.000000 13 H 4.952605 3.762404 0.000000 14 H 4.442192 2.562812 1.808531 0.000000 15 H 3.762404 3.370715 2.974587 2.189454 0.000000 16 H 4.247249 4.442192 2.547385 2.974587 1.808531 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 1.206388 1.067234 0.178161 2 6 0 0.000000 1.389703 -0.413337 3 6 0 -1.206388 1.067234 0.178161 4 6 0 -1.206388 -1.067234 0.178161 5 6 0 0.000000 -1.389703 -0.413337 6 6 0 1.206388 -1.067234 0.178161 7 1 0 2.123624 1.273693 -0.340923 8 1 0 0.000000 1.567821 -1.475048 9 1 0 0.000000 -1.567821 -1.475048 10 1 0 1.281406 -1.094727 1.249493 11 1 0 2.123624 -1.273693 -0.340923 12 1 0 1.281406 1.094727 1.249493 13 1 0 -2.123624 1.273693 -0.340923 14 1 0 -1.281406 1.094727 1.249493 15 1 0 -1.281406 -1.094727 1.249493 16 1 0 -2.123624 -1.273693 -0.340923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356460 3.7682769 2.3838023 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 228.9340934408 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) = -231.602797637 A.U. after 8 cycles Convg = 0.3565D-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 0.000037489 0.000401210 -0.000094221 2 6 0.000087030 -0.000144511 0.000176520 3 6 -0.000106923 0.000399003 -0.000024829 4 6 -0.000052718 -0.000405686 0.000062385 5 6 0.000064560 0.000189067 0.000140367 6 6 0.000091693 -0.000403480 -0.000007008 7 1 -0.000036839 0.000049821 -0.000031883 8 1 -0.000044150 -0.000057238 -0.000093700 9 1 -0.000049998 0.000029566 -0.000103108 10 1 -0.000016815 0.000014540 0.000030893 11 1 -0.000029447 -0.000059908 -0.000019991 12 1 -0.000015181 -0.000009714 0.000033521 13 1 -0.000003119 0.000050336 -0.000048086 14 1 0.000035889 -0.000008933 0.000008981 15 1 0.000034256 0.000015320 0.000006352 16 1 0.000004272 -0.000059393 -0.000036194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405686 RMS 0.000133656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342744 RMS 0.000060121 Search for a saddle point. Step number 23 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 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.20687 -0.04077 -0.02096 0.01264 0.01287 Eigenvalues --- 0.01668 0.01800 0.02237 0.02433 0.02553 Eigenvalues --- 0.02768 0.02933 0.03095 0.03159 0.04277 Eigenvalues --- 0.05488 0.05662 0.05833 0.06081 0.06929 Eigenvalues --- 0.06933 0.07005 0.09232 0.12194 0.12703 Eigenvalues --- 0.12903 0.19047 0.29318 0.29771 0.35851 Eigenvalues --- 0.37405 0.38053 0.38199 0.38234 0.38716 Eigenvalues --- 0.38739 0.38878 0.38931 0.39209 0.40759 Eigenvalues --- 0.42506 0.478231000.000001000.000001000.00000 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 0.22726 -0.00194 -0.00355 -0.22726 0.00000 R6 R7 R8 R9 R10 1 0.57200 0.00194 0.00355 -0.22726 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22726 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57200 -0.03426 -0.02865 0.00482 0.00000 A5 A6 A7 A8 A9 1 -0.00532 0.00532 -0.09175 0.03425 0.02865 A10 A11 A12 A13 A14 1 -0.00255 -0.01726 -0.00482 -0.09175 -0.01726 A15 A16 A17 A18 A19 1 -0.00255 0.02865 0.03426 -0.00482 0.00000 A20 A21 A22 A23 A24 1 0.00532 -0.00532 -0.02865 -0.03425 0.00482 A25 A26 A27 A28 A29 1 0.09175 0.00255 0.01726 0.09175 0.01726 A30 D1 D2 D3 D4 1 0.00255 0.09756 0.09647 -0.01945 -0.02054 D5 D6 D7 D8 D9 1 0.04627 0.09756 -0.01945 0.04517 0.09647 D10 D11 D12 D13 D14 1 -0.02054 0.00000 0.00932 0.00010 -0.00010 D15 D16 D17 D18 D19 1 0.00921 0.00000 -0.00932 0.00000 -0.00921 D20 D21 D22 D23 D24 1 -0.04626 -0.04517 0.01945 0.02054 -0.09756 D25 D26 D27 D28 D29 1 -0.09647 0.01945 -0.09756 0.02054 -0.09647 D30 D31 D32 D33 D34 1 0.04626 0.04517 0.00000 0.00932 0.00010 D35 D36 D37 D38 D39 1 -0.00010 0.00921 0.00000 -0.00932 0.00000 D40 D41 D42 1 -0.00921 -0.04627 -0.04517 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.22726 0.00000 -0.20687 2 R2 0.00417 -0.00194 0.00000 -0.04077 3 R3 0.00346 -0.00355 0.00000 -0.02096 4 R4 -0.06458 -0.22726 0.00032 0.01264 5 R5 0.00000 0.00000 0.00000 0.01287 6 R6 0.57952 0.57200 0.00000 0.01668 7 R7 -0.00417 0.00194 -0.00003 0.01800 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06458 -0.22726 0.00000 0.02433 10 R10 -0.00346 0.00355 0.00000 0.02553 11 R11 -0.00417 0.00194 0.00000 0.02768 12 R12 0.06458 0.22726 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03095 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 0.00002 0.04277 16 R16 -0.57952 -0.57200 0.00004 0.05488 17 A1 -0.04630 -0.03426 0.00000 0.05662 18 A2 -0.02073 -0.02865 0.00000 0.05833 19 A3 -0.01847 0.00482 0.00000 0.06081 20 A4 0.00000 0.00000 0.00000 0.06929 21 A5 -0.00983 -0.00532 0.00009 0.06933 22 A6 0.00983 0.00532 0.00000 0.07005 23 A7 -0.10819 -0.09175 -0.00011 0.09232 24 A8 0.04630 0.03425 0.00000 0.12194 25 A9 0.02073 0.02865 0.00000 0.12703 26 A10 -0.04625 -0.00255 0.00000 0.12903 27 A11 -0.00897 -0.01726 -0.00020 0.19047 28 A12 0.01847 -0.00482 0.00022 0.29318 29 A13 -0.10819 -0.09175 0.00000 0.29771 30 A14 -0.00897 -0.01726 0.00000 0.35851 31 A15 -0.04625 -0.00255 0.00000 0.37405 32 A16 0.02073 0.02865 0.00000 0.38053 33 A17 0.04630 0.03426 0.00000 0.38199 34 A18 0.01847 -0.00482 0.00000 0.38234 35 A19 0.00000 0.00000 0.00000 0.38716 36 A20 0.00983 0.00532 0.00000 0.38739 37 A21 -0.00983 -0.00532 0.00000 0.38878 38 A22 -0.02073 -0.02865 0.00000 0.38931 39 A23 -0.04630 -0.03425 -0.00001 0.39209 40 A24 -0.01847 0.00482 0.00000 0.40759 41 A25 0.10819 0.09175 -0.00029 0.42506 42 A26 0.04625 0.00255 -0.00015 0.47823 43 A27 0.00897 0.01726 0.000001000.00000 44 A28 0.10819 0.09175 0.000001000.00000 45 A29 0.00897 0.01726 0.000001000.00000 46 A30 0.04625 0.00255 0.000001000.00000 47 D1 0.16609 0.09756 0.000001000.00000 48 D2 0.16406 0.09647 0.000001000.00000 49 D3 -0.01376 -0.01945 0.000001000.00000 50 D4 -0.01578 -0.02054 0.000001000.00000 51 D5 0.05455 0.04627 0.000001000.00000 52 D6 0.16609 0.09756 0.000001000.00000 53 D7 -0.01376 -0.01945 0.000001000.00000 54 D8 0.05253 0.04517 0.000001000.00000 55 D9 0.16406 0.09647 0.000001000.00000 56 D10 -0.01578 -0.02054 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00071 0.00932 0.000001000.00000 59 D13 0.01197 0.00010 0.000001000.00000 60 D14 -0.01197 -0.00010 0.000001000.00000 61 D15 -0.01126 0.00921 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00071 -0.00932 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01126 -0.00921 0.000001000.00000 66 D20 -0.05455 -0.04626 0.000001000.00000 67 D21 -0.05253 -0.04517 0.000001000.00000 68 D22 0.01376 0.01945 0.000001000.00000 69 D23 0.01578 0.02054 0.000001000.00000 70 D24 -0.16609 -0.09756 0.000001000.00000 71 D25 -0.16406 -0.09647 0.000001000.00000 72 D26 0.01376 0.01945 0.000001000.00000 73 D27 -0.16609 -0.09756 0.000001000.00000 74 D28 0.01578 0.02054 0.000001000.00000 75 D29 -0.16406 -0.09647 0.000001000.00000 76 D30 0.05455 0.04626 0.000001000.00000 77 D31 0.05253 0.04517 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00071 0.00932 0.000001000.00000 80 D34 0.01197 0.00010 0.000001000.00000 81 D35 -0.01197 -0.00010 0.000001000.00000 82 D36 -0.01126 0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00071 -0.00932 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01126 -0.00921 0.000001000.00000 87 D41 -0.05455 -0.04627 0.000001000.00000 88 D42 -0.05253 -0.04517 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07717720D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210944 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 -0.00004 0.00000 -0.00128 -0.00128 2.60984 R2 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R3 2.03015 -0.00002 0.00000 0.00000 -0.00450 2.02565 R4 2.61113 -0.00004 0.00000 -0.00128 -0.00128 2.60984 R5 2.03438 -0.00012 0.00000 -0.00064 -0.00064 2.03374 R6 4.03356 0.00034 0.00000 0.00289 0.00466 4.03822 R7 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R8 2.03015 -0.00002 0.00000 0.00000 -0.00450 2.02565 R9 2.61113 -0.00004 0.00000 0.00092 -0.00128 2.60984 R10 2.03015 -0.00002 0.00000 -0.00020 -0.00450 2.02565 R11 2.02949 0.00001 0.00000 0.00003 -0.00004 2.02945 R12 2.61113 -0.00004 0.00000 0.00092 -0.00128 2.60984 R13 2.03438 -0.00012 0.00000 0.00025 -0.00064 2.03374 R14 2.03015 -0.00002 0.00000 -0.00020 -0.00450 2.02565 R15 2.02949 0.00001 0.00000 0.00003 -0.00004 2.02945 R16 4.03356 0.00034 0.00000 0.00289 0.00466 4.03822 A1 2.08737 0.00000 0.00000 0.00117 0.00117 2.08854 A2 2.07360 0.00001 0.00000 -0.00041 -0.00145 2.07216 A3 2.00142 -0.00003 0.00000 -0.00003 0.00301 2.00443 A4 2.12300 0.00002 0.00000 0.00332 0.00332 2.12632 A5 2.04968 0.00000 0.00000 -0.00117 -0.00117 2.04851 A6 2.04968 0.00000 0.00000 -0.00117 -0.00117 2.04851 A7 1.80635 -0.00003 0.00000 -0.00360 -0.00261 1.80374 A8 2.08737 0.00000 0.00000 0.00117 0.00117 2.08854 A9 2.07360 0.00001 0.00000 -0.00041 -0.00145 2.07216 A10 1.76424 0.00002 0.00000 -0.00048 -0.00050 1.76374 A11 1.59639 0.00002 0.00000 0.00283 -0.00216 1.59423 A12 2.00142 -0.00003 0.00000 -0.00003 0.00301 2.00443 A13 1.80635 -0.00003 0.00000 0.00242 -0.00261 1.80374 A14 1.59639 0.00002 0.00000 -0.00239 -0.00216 1.59423 A15 1.76424 0.00002 0.00000 -0.00068 -0.00050 1.76374 A16 2.07360 0.00001 0.00000 0.00056 -0.00145 2.07216 A17 2.08737 0.00000 0.00000 -0.00041 0.00117 2.08854 A18 2.00142 -0.00003 0.00000 0.00011 0.00301 2.00443 A19 2.12300 0.00002 0.00000 -0.00354 0.00332 2.12632 A20 2.04968 0.00000 0.00000 0.00149 -0.00117 2.04851 A21 2.04968 0.00000 0.00000 0.00149 -0.00117 2.04851 A22 2.07360 0.00001 0.00000 0.00056 -0.00145 2.07216 A23 2.08737 0.00000 0.00000 -0.00041 0.00117 2.08854 A24 2.00142 -0.00003 0.00000 0.00011 0.00301 2.00443 A25 1.80635 -0.00003 0.00000 -0.00360 -0.00261 1.80374 A26 1.76424 0.00002 0.00000 -0.00048 -0.00050 1.76374 A27 1.59639 0.00002 0.00000 0.00283 -0.00216 1.59423 A28 1.80635 -0.00003 0.00000 0.00242 -0.00261 1.80374 A29 1.59639 0.00002 0.00000 -0.00239 -0.00216 1.59423 A30 1.76424 0.00002 0.00000 -0.00068 -0.00050 1.76374 D1 3.06957 0.00006 0.00000 0.00172 0.00172 3.07129 D2 0.30507 0.00002 0.00000 -0.00091 -0.00091 0.30416 D3 -0.60700 0.00004 0.00000 0.00320 0.00821 -0.59878 D4 2.91169 0.00000 0.00000 0.00057 0.00559 2.91728 D5 -1.12655 -0.00005 0.00000 -0.00428 -0.00362 -1.13016 D6 -3.06957 -0.00006 0.00000 -0.00172 -0.00172 -3.07129 D7 0.60700 -0.00004 0.00000 -0.00320 -0.00821 0.59878 D8 1.63796 -0.00001 0.00000 -0.00166 -0.00099 1.63696 D9 -0.30507 -0.00002 0.00000 0.00091 0.00091 -0.30416 D10 -2.91169 0.00000 0.00000 -0.00057 -0.00559 -2.91728 D11 0.00000 0.00000 0.00000 -0.00163 0.00000 0.00000 D12 2.09657 0.00002 0.00000 -0.00133 -0.00257 2.09400 D13 -2.17075 0.00000 0.00000 -0.00185 -0.00003 -2.17078 D14 2.17075 0.00000 0.00000 -0.00198 0.00003 2.17078 D15 -2.01587 0.00002 0.00000 -0.00168 -0.00253 -2.01841 D16 0.00000 0.00000 0.00000 -0.00220 0.00000 0.00000 D17 -2.09657 -0.00002 0.00000 -0.00142 0.00257 -2.09400 D18 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 D19 2.01587 -0.00002 0.00000 -0.00165 0.00253 2.01841 D20 1.12655 0.00005 0.00000 -0.00167 0.00362 1.13016 D21 -1.63796 0.00001 0.00000 -0.00036 0.00099 -1.63696 D22 -0.60700 0.00004 0.00000 -0.00045 0.00821 -0.59878 D23 2.91169 0.00000 0.00000 0.00086 0.00559 2.91728 D24 3.06957 0.00006 0.00000 -0.00101 0.00172 3.07129 D25 0.30507 0.00002 0.00000 0.00030 -0.00091 0.30416 D26 0.60700 -0.00004 0.00000 0.00045 -0.00821 0.59878 D27 -3.06957 -0.00006 0.00000 0.00101 -0.00172 -3.07129 D28 -2.91169 0.00000 0.00000 -0.00086 -0.00559 -2.91728 D29 -0.30507 -0.00002 0.00000 -0.00030 0.00091 -0.30416 D30 1.12655 0.00005 0.00000 0.00428 0.00362 1.13016 D31 -1.63796 0.00001 0.00000 0.00166 0.00099 -1.63696 D32 0.00000 0.00000 0.00000 0.00163 0.00000 0.00000 D33 -2.09657 -0.00002 0.00000 0.00133 0.00257 -2.09400 D34 2.17075 0.00000 0.00000 0.00185 0.00003 2.17078 D35 -2.17075 0.00000 0.00000 0.00198 -0.00003 -2.17078 D36 2.01587 -0.00002 0.00000 0.00168 0.00253 2.01841 D37 0.00000 0.00000 0.00000 0.00220 0.00000 0.00000 D38 2.09657 0.00002 0.00000 0.00142 -0.00257 2.09400 D39 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D40 -2.01587 0.00002 0.00000 0.00165 -0.00253 -2.01841 D41 -1.12655 -0.00005 0.00000 0.00167 -0.00362 -1.13016 D42 1.63796 -0.00001 0.00000 0.00036 -0.00099 1.63696 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009499 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy= 2.197508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999361 0.424598 2.399208 2 6 0 -1.679991 0.831811 2.370999 3 6 0 -0.823893 0.457842 1.353847 4 6 0 -0.681105 -1.661902 1.583589 5 6 0 -1.494598 -1.920424 2.669292 6 6 0 -2.856573 -1.695145 2.628950 7 1 0 -3.617104 0.681624 3.239255 8 1 0 -1.237178 1.139704 3.302315 9 1 0 -1.028304 -1.961109 3.638387 10 1 0 -3.378196 -1.855598 1.706351 11 1 0 -3.446797 -1.846650 3.513274 12 1 0 -3.524341 0.313979 1.471208 13 1 0 0.211272 0.740126 1.399636 14 1 0 -1.217700 0.349227 0.362816 15 1 0 -1.071555 -1.820350 0.597959 16 1 0 0.381579 -1.788148 1.673655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381070 0.000000 3 C 2.413824 1.381070 0.000000 4 C 3.223822 2.799355 2.136933 0.000000 5 C 2.799355 2.774553 2.799355 1.381070 0.000000 6 C 2.136933 2.799355 3.223822 2.413824 1.381070 7 H 1.073940 2.128105 3.377405 4.105293 3.405958 8 H 2.105295 1.076211 2.105295 3.333501 3.135501 9 H 3.333501 3.135501 3.333501 2.105295 1.076211 10 H 2.413061 3.247741 3.464206 2.706823 2.116460 11 H 2.569030 3.405958 4.105293 3.377405 2.128105 12 H 1.071926 2.116460 2.706823 3.464206 3.247741 13 H 3.377405 2.128105 1.073940 2.569030 3.405958 14 H 2.706823 2.116460 1.071926 2.413061 3.247741 15 H 3.464206 3.247741 2.413061 1.071926 2.116460 16 H 4.105293 3.405958 2.569030 1.073940 2.128105 6 7 8 9 10 6 C 0.000000 7 H 2.569030 0.000000 8 H 3.333501 2.424429 0.000000 9 H 2.105295 3.720917 3.125957 0.000000 10 H 1.071926 2.973948 4.012840 3.043992 0.000000 11 H 1.073940 2.548777 3.720917 2.424429 1.808248 12 H 2.413061 1.808248 3.043992 4.012840 2.187170 13 H 4.105293 4.247833 2.424429 3.720917 4.440286 14 H 3.464206 3.760522 3.043992 4.012840 3.366612 15 H 2.706823 4.440286 4.012840 3.043992 2.559368 16 H 3.377405 4.953821 3.720917 2.424429 3.760522 11 12 13 14 15 11 H 0.000000 12 H 2.973948 0.000000 13 H 4.953821 3.760522 0.000000 14 H 4.440286 2.559368 1.808248 0.000000 15 H 3.760522 3.366612 2.973948 2.187170 0.000000 16 H 4.247833 4.440286 2.548777 2.973948 1.808248 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 1.206912 1.068467 0.178199 2 6 0 0.000000 1.387277 -0.412630 3 6 0 -1.206912 1.068467 0.178199 4 6 0 -1.206912 -1.068467 0.178199 5 6 0 0.000000 -1.387277 -0.412630 6 6 0 1.206912 -1.068467 0.178199 7 1 0 2.123916 1.274388 -0.341461 8 1 0 0.000000 1.562979 -1.474401 9 1 0 0.000000 -1.562979 -1.474401 10 1 0 1.279684 -1.093585 1.247357 11 1 0 2.123916 -1.274388 -0.341461 12 1 0 1.279684 1.093585 1.247357 13 1 0 -2.123916 1.274388 -0.341461 14 1 0 -1.279684 1.093585 1.247357 15 1 0 -1.279684 -1.093585 1.247357 16 1 0 -2.123916 -1.274388 -0.341461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352070 3.7712565 2.3840385 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 229.0099831645 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) = -231.602774592 A.U. after 8 cycles Convg = 0.7071D-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 0.000957151 0.000068659 0.000897068 2 6 0.000411593 0.000874403 0.000884361 3 6 0.000100804 0.000055574 0.001308561 4 6 0.000088470 0.000238674 0.001288716 5 6 0.000511126 -0.000603194 0.001044506 6 6 0.000944817 0.000251760 0.000877223 7 1 -0.000018015 0.000068675 -0.000134774 8 1 0.000072008 0.000154696 0.000154773 9 1 0.000089648 -0.000107181 0.000183156 10 1 -0.001183330 -0.000412050 -0.001314439 11 1 -0.000006814 -0.000097608 -0.000116752 12 1 -0.001208501 -0.000038379 -0.001354938 13 1 -0.000095661 0.000067488 -0.000097463 14 1 -0.000302005 -0.000024527 -0.001790529 15 1 -0.000276834 -0.000398197 -0.001750030 16 1 -0.000084460 -0.000098794 -0.000079441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790529 RMS 0.000703039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001768841 RMS 0.000431487 Search for a saddle point. Step number 24 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 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.20688 -0.04085 -0.02097 0.01287 0.01651 Eigenvalues --- 0.01669 0.01871 0.02237 0.02434 0.02554 Eigenvalues --- 0.02770 0.02933 0.03096 0.03159 0.03777 Eigenvalues --- 0.05611 0.05665 0.05834 0.06082 0.06882 Eigenvalues --- 0.06935 0.07011 0.09308 0.12212 0.12714 Eigenvalues --- 0.12913 0.19077 0.29058 0.29783 0.35851 Eigenvalues --- 0.37404 0.38053 0.38199 0.38234 0.38711 Eigenvalues --- 0.38738 0.38878 0.38931 0.39133 0.40754 Eigenvalues --- 0.42314 0.477631000.000001000.000001000.00000 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 0.22729 -0.00194 -0.00355 -0.22729 0.00000 R6 R7 R8 R9 R10 1 0.57187 0.00194 0.00355 -0.22729 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22729 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57187 -0.03411 -0.02831 0.00497 0.00000 A5 A6 A7 A8 A9 1 -0.00537 0.00537 -0.09194 0.03411 0.02831 A10 A11 A12 A13 A14 1 -0.00241 -0.01729 -0.00497 -0.09194 -0.01728 A15 A16 A17 A18 A19 1 -0.00241 0.02831 0.03411 -0.00497 0.00000 A20 A21 A22 A23 A24 1 0.00537 -0.00537 -0.02831 -0.03411 0.00497 A25 A26 A27 A28 A29 1 0.09194 0.00241 0.01728 0.09194 0.01729 A30 D1 D2 D3 D4 1 0.00241 0.09768 0.09659 -0.01948 -0.02057 D5 D6 D7 D8 D9 1 0.04626 0.09768 -0.01948 0.04517 0.09659 D10 D11 D12 D13 D14 1 -0.02057 0.00000 0.00942 0.00010 -0.00010 D15 D16 D17 D18 D19 1 0.00933 0.00000 -0.00942 0.00000 -0.00933 D20 D21 D22 D23 D24 1 -0.04626 -0.04516 0.01948 0.02057 -0.09768 D25 D26 D27 D28 D29 1 -0.09659 0.01948 -0.09768 0.02057 -0.09659 D30 D31 D32 D33 D34 1 0.04626 0.04516 0.00000 0.00942 0.00010 D35 D36 D37 D38 D39 1 -0.00010 0.00933 0.00000 -0.00942 0.00000 D40 D41 D42 1 -0.00933 -0.04626 -0.04517 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.22729 0.00000 -0.20688 2 R2 0.00417 -0.00194 0.00000 -0.04085 3 R3 0.00346 -0.00355 0.00000 -0.02097 4 R4 -0.06460 -0.22729 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00009 0.01651 6 R6 0.57950 0.57187 0.00000 0.01669 7 R7 -0.00417 0.00194 0.00000 0.01871 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06460 -0.22729 0.00000 0.02434 10 R10 -0.00346 0.00355 0.00000 0.02554 11 R11 -0.00417 0.00194 0.00000 0.02770 12 R12 0.06460 0.22729 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03096 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 0.00031 0.03777 16 R16 -0.57950 -0.57187 0.00036 0.05611 17 A1 -0.04600 -0.03411 0.00000 0.05665 18 A2 -0.02030 -0.02831 0.00000 0.05834 19 A3 -0.01826 0.00497 0.00000 0.06082 20 A4 0.00000 0.00000 0.00018 0.06882 21 A5 -0.00987 -0.00537 0.00000 0.06935 22 A6 0.00987 0.00537 0.00000 0.07011 23 A7 -0.10823 -0.09194 -0.00043 0.09308 24 A8 0.04600 0.03411 0.00000 0.12212 25 A9 0.02030 0.02831 0.00000 0.12714 26 A10 -0.04619 -0.00241 0.00000 0.12913 27 A11 -0.00904 -0.01729 -0.00133 0.19077 28 A12 0.01826 -0.00497 0.00019 0.29058 29 A13 -0.10823 -0.09194 0.00000 0.29783 30 A14 -0.00904 -0.01728 0.00000 0.35851 31 A15 -0.04619 -0.00241 0.00000 0.37404 32 A16 0.02030 0.02831 0.00000 0.38053 33 A17 0.04600 0.03411 0.00000 0.38199 34 A18 0.01826 -0.00497 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00133 0.38711 36 A20 0.00987 0.00537 0.00000 0.38738 37 A21 -0.00987 -0.00537 0.00000 0.38878 38 A22 -0.02030 -0.02831 0.00000 0.38931 39 A23 -0.04600 -0.03411 0.00343 0.39133 40 A24 -0.01826 0.00497 0.00000 0.40754 41 A25 0.10823 0.09194 0.00014 0.42314 42 A26 0.04619 0.00241 0.00076 0.47763 43 A27 0.00904 0.01728 0.000001000.00000 44 A28 0.10823 0.09194 0.000001000.00000 45 A29 0.00904 0.01729 0.000001000.00000 46 A30 0.04619 0.00241 0.000001000.00000 47 D1 0.16619 0.09768 0.000001000.00000 48 D2 0.16419 0.09659 0.000001000.00000 49 D3 -0.01379 -0.01948 0.000001000.00000 50 D4 -0.01579 -0.02057 0.000001000.00000 51 D5 0.05445 0.04626 0.000001000.00000 52 D6 0.16619 0.09768 0.000001000.00000 53 D7 -0.01379 -0.01948 0.000001000.00000 54 D8 0.05245 0.04517 0.000001000.00000 55 D9 0.16419 0.09659 0.000001000.00000 56 D10 -0.01579 -0.02057 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00079 0.00942 0.000001000.00000 59 D13 0.01192 0.00010 0.000001000.00000 60 D14 -0.01192 -0.00010 0.000001000.00000 61 D15 -0.01114 0.00933 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00079 -0.00942 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01114 -0.00933 0.000001000.00000 66 D20 -0.05445 -0.04626 0.000001000.00000 67 D21 -0.05245 -0.04516 0.000001000.00000 68 D22 0.01379 0.01948 0.000001000.00000 69 D23 0.01579 0.02057 0.000001000.00000 70 D24 -0.16619 -0.09768 0.000001000.00000 71 D25 -0.16419 -0.09659 0.000001000.00000 72 D26 0.01379 0.01948 0.000001000.00000 73 D27 -0.16619 -0.09768 0.000001000.00000 74 D28 0.01579 0.02057 0.000001000.00000 75 D29 -0.16419 -0.09659 0.000001000.00000 76 D30 0.05445 0.04626 0.000001000.00000 77 D31 0.05245 0.04516 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00079 0.00942 0.000001000.00000 80 D34 0.01192 0.00010 0.000001000.00000 81 D35 -0.01192 -0.00010 0.000001000.00000 82 D36 -0.01114 0.00933 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00079 -0.00942 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01114 -0.00933 0.000001000.00000 87 D41 -0.05445 -0.04626 0.000001000.00000 88 D42 -0.05245 -0.04517 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.08548630D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450269 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 0.00036 0.00000 -0.00154 -0.00155 2.60830 R2 2.02945 -0.00008 0.00000 -0.00016 -0.00016 2.02929 R3 2.02565 0.00177 0.00000 0.00418 -0.00530 2.02034 R4 2.60984 0.00036 0.00000 -0.00154 -0.00155 2.60830 R5 2.03374 0.00021 0.00000 -0.00048 -0.00048 2.03326 R6 4.03822 0.00062 0.00000 0.00258 0.00632 4.04453 R7 2.02945 -0.00008 0.00000 -0.00016 -0.00016 2.02929 R8 2.02565 0.00177 0.00000 0.00418 -0.00530 2.02034 R9 2.60984 0.00036 0.00000 0.00308 -0.00155 2.60830 R10 2.02565 0.00177 0.00000 0.00376 -0.00530 2.02034 R11 2.02945 -0.00008 0.00000 -0.00002 -0.00016 2.02929 R12 2.60984 0.00036 0.00000 0.00308 -0.00155 2.60830 R13 2.03374 0.00021 0.00000 0.00141 -0.00048 2.03326 R14 2.02565 0.00177 0.00000 0.00376 -0.00530 2.02034 R15 2.02945 -0.00008 0.00000 -0.00002 -0.00016 2.02929 R16 4.03822 0.00062 0.00000 0.00258 0.00632 4.04453 A1 2.08854 -0.00013 0.00000 0.00144 0.00143 2.08998 A2 2.07216 0.00018 0.00000 0.00020 -0.00205 2.07011 A3 2.00443 -0.00014 0.00000 -0.00159 0.00486 2.00928 A4 2.12632 -0.00072 0.00000 0.00446 0.00447 2.13079 A5 2.04851 0.00034 0.00000 -0.00151 -0.00151 2.04700 A6 2.04851 0.00034 0.00000 -0.00151 -0.00151 2.04700 A7 1.80374 0.00020 0.00000 -0.00571 -0.00362 1.80012 A8 2.08854 -0.00013 0.00000 0.00144 0.00143 2.08998 A9 2.07216 0.00018 0.00000 0.00020 -0.00205 2.07011 A10 1.76374 -0.00001 0.00000 -0.00030 -0.00035 1.76338 A11 1.59423 -0.00002 0.00000 0.00622 -0.00436 1.58987 A12 2.00443 -0.00014 0.00000 -0.00159 0.00486 2.00928 A13 1.80374 0.00020 0.00000 0.00697 -0.00362 1.80012 A14 1.59423 -0.00002 0.00000 -0.00481 -0.00436 1.58987 A15 1.76374 -0.00001 0.00000 -0.00070 -0.00035 1.76338 A16 2.07216 0.00018 0.00000 0.00228 -0.00205 2.07011 A17 2.08854 -0.00013 0.00000 -0.00192 0.00143 2.08998 A18 2.00443 -0.00014 0.00000 -0.00129 0.00486 2.00928 A19 2.12632 -0.00072 0.00000 -0.01002 0.00447 2.13079 A20 2.04851 0.00034 0.00000 0.00411 -0.00151 2.04700 A21 2.04851 0.00034 0.00000 0.00411 -0.00151 2.04700 A22 2.07216 0.00018 0.00000 0.00228 -0.00205 2.07011 A23 2.08854 -0.00013 0.00000 -0.00192 0.00143 2.08998 A24 2.00443 -0.00014 0.00000 -0.00129 0.00486 2.00928 A25 1.80374 0.00020 0.00000 -0.00571 -0.00362 1.80012 A26 1.76374 -0.00001 0.00000 -0.00030 -0.00035 1.76338 A27 1.59423 -0.00002 0.00000 0.00622 -0.00436 1.58987 A28 1.80374 0.00020 0.00000 0.00697 -0.00362 1.80012 A29 1.59423 -0.00002 0.00000 -0.00481 -0.00436 1.58987 A30 1.76374 -0.00001 0.00000 -0.00070 -0.00035 1.76338 D1 3.07129 0.00006 0.00000 0.00283 0.00283 3.07412 D2 0.30416 0.00008 0.00000 -0.00114 -0.00114 0.30302 D3 -0.59878 -0.00017 0.00000 0.00247 0.01309 -0.58570 D4 2.91728 -0.00014 0.00000 -0.00150 0.00912 2.92639 D5 -1.13016 0.00001 0.00000 -0.00653 -0.00513 -1.13529 D6 -3.07129 -0.00006 0.00000 -0.00283 -0.00283 -3.07412 D7 0.59878 0.00017 0.00000 -0.00247 -0.01309 0.58570 D8 1.63696 -0.00002 0.00000 -0.00256 -0.00116 1.63580 D9 -0.30416 -0.00008 0.00000 0.00114 0.00114 -0.30302 D10 -2.91728 0.00014 0.00000 0.00150 -0.00912 -2.92639 D11 0.00000 0.00000 0.00000 -0.00346 0.00000 0.00000 D12 2.09400 0.00022 0.00000 -0.00133 -0.00394 2.09006 D13 -2.17078 0.00007 0.00000 -0.00384 0.00001 -2.17077 D14 2.17078 -0.00007 0.00000 -0.00428 -0.00001 2.17077 D15 -2.01841 0.00015 0.00000 -0.00214 -0.00395 -2.02235 D16 0.00000 0.00000 0.00000 -0.00465 0.00000 0.00000 D17 -2.09400 -0.00022 0.00000 -0.00452 0.00394 -2.09006 D18 0.00000 0.00000 0.00000 -0.00239 0.00000 0.00000 D19 2.01841 -0.00015 0.00000 -0.00490 0.00395 2.02235 D20 1.13016 -0.00001 0.00000 -0.00609 0.00513 1.13529 D21 -1.63696 0.00002 0.00000 -0.00171 0.00116 -1.63580 D22 -0.59878 -0.00017 0.00000 -0.00526 0.01309 -0.58570 D23 2.91728 -0.00014 0.00000 -0.00088 0.00912 2.92639 D24 3.07129 0.00006 0.00000 -0.00297 0.00283 3.07412 D25 0.30416 0.00008 0.00000 0.00140 -0.00114 0.30302 D26 0.59878 0.00017 0.00000 0.00526 -0.01309 0.58570 D27 -3.07129 -0.00006 0.00000 0.00297 -0.00283 -3.07412 D28 -2.91728 0.00014 0.00000 0.00088 -0.00912 -2.92639 D29 -0.30416 -0.00008 0.00000 -0.00140 0.00114 -0.30302 D30 1.13016 -0.00001 0.00000 0.00653 0.00513 1.13529 D31 -1.63696 0.00002 0.00000 0.00256 0.00116 -1.63580 D32 0.00000 0.00000 0.00000 0.00346 0.00000 0.00000 D33 -2.09400 -0.00022 0.00000 0.00133 0.00394 -2.09006 D34 2.17078 -0.00007 0.00000 0.00384 -0.00001 2.17077 D35 -2.17078 0.00007 0.00000 0.00428 0.00001 -2.17077 D36 2.01841 -0.00015 0.00000 0.00214 0.00395 2.02235 D37 0.00000 0.00000 0.00000 0.00465 0.00000 0.00000 D38 2.09400 0.00022 0.00000 0.00452 -0.00394 2.09006 D39 0.00000 0.00000 0.00000 0.00239 0.00000 0.00000 D40 -2.01841 0.00015 0.00000 0.00490 -0.00395 -2.02235 D41 -1.13016 0.00001 0.00000 0.00609 -0.00513 -1.13529 D42 1.63696 -0.00002 0.00000 0.00171 -0.00116 1.63580 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.012720 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy= 1.179866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001021 0.425997 2.397599 2 6 0 -1.680956 0.828112 2.368874 3 6 0 -0.824147 0.459262 1.351563 4 6 0 -0.681136 -1.663797 1.581664 5 6 0 -1.496014 -1.917425 2.666440 6 6 0 -2.858009 -1.697062 2.627700 7 1 0 -3.618041 0.682735 3.238155 8 1 0 -1.237830 1.132973 3.300745 9 1 0 -1.029820 -1.955015 3.635427 10 1 0 -3.375696 -1.852467 1.705275 11 1 0 -3.447563 -1.848084 3.512450 12 1 0 -3.521433 0.311051 1.470789 13 1 0 0.210971 0.741247 1.398229 14 1 0 -1.219771 0.346223 0.364789 15 1 0 -1.074034 -1.817295 0.599276 16 1 0 0.381449 -1.789573 1.672524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380251 0.000000 3 C 2.415383 1.380251 0.000000 4 C 3.227205 2.798026 2.140275 0.000000 5 C 2.798026 2.767801 2.798026 1.380251 0.000000 6 C 2.140275 2.798026 3.227205 2.415383 1.380251 7 H 1.073854 2.128164 3.378611 4.107990 3.404511 8 H 2.103409 1.075957 2.103409 3.329725 3.126328 9 H 3.329725 3.126328 3.329725 2.103409 1.075957 10 H 2.410621 3.240063 3.461156 2.703984 2.112170 11 H 2.571719 3.404511 4.107990 3.378611 2.128164 12 H 1.069120 2.112170 2.703984 3.461156 3.240063 13 H 3.378611 2.128164 1.073854 2.571719 3.404511 14 H 2.703984 2.112170 1.069120 2.410621 3.240063 15 H 3.461156 3.240063 2.410621 1.069120 2.112170 16 H 4.107990 3.404511 2.571719 1.073854 2.128164 6 7 8 9 10 6 C 0.000000 7 H 2.571719 0.000000 8 H 3.329725 2.423229 0.000000 9 H 2.103409 3.716778 3.113029 0.000000 10 H 1.069120 2.972491 4.003604 3.039594 0.000000 11 H 1.073854 2.551342 3.716778 2.423229 1.808608 12 H 2.410621 1.808608 3.039594 4.003604 2.181063 13 H 4.107990 4.248539 2.423229 3.716778 4.436869 14 H 3.461156 3.757814 3.039594 4.003604 3.358445 15 H 2.703984 4.436869 4.003604 3.039594 2.553844 16 H 3.378611 4.955747 3.716778 2.423229 3.757814 11 12 13 14 15 11 H 0.000000 12 H 2.972491 0.000000 13 H 4.955747 3.757814 0.000000 14 H 4.436869 2.553844 1.808608 0.000000 15 H 3.757814 3.358445 2.972491 2.181063 0.000000 16 H 4.248539 4.436869 2.551342 2.972491 1.808608 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 1.207691 1.070138 0.178243 2 6 0 0.000000 1.383901 -0.411779 3 6 0 -1.207691 1.070138 0.178243 4 6 0 -1.207691 -1.070138 0.178243 5 6 0 0.000000 -1.383901 -0.411779 6 6 0 1.207691 -1.070138 0.178243 7 1 0 2.124269 1.275671 -0.342145 8 1 0 0.000000 1.556514 -1.473800 9 1 0 0.000000 -1.556514 -1.473800 10 1 0 1.276922 -1.090531 1.244924 11 1 0 2.124269 -1.275671 -0.342145 12 1 0 1.276922 1.090531 1.244924 13 1 0 -2.124269 1.275671 -0.342145 14 1 0 -1.276922 1.090531 1.244924 15 1 0 -1.276922 -1.090531 1.244924 16 1 0 -2.124269 -1.275671 -0.342145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341528 3.7754649 2.3844820 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 229.1062735974 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) = -231.602655919 A.U. after 8 cycles Convg = 0.9456D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281475 -0.000441758 0.002004430 2 6 0.000837388 0.002298534 0.001815758 3 6 0.000150837 -0.000474316 0.003028249 4 6 0.000043105 0.001125009 0.002854911 5 6 0.001108524 -0.001726583 0.002252008 6 6 0.002173743 0.001157567 0.001831092 7 1 -0.000060170 0.000081419 -0.000286967 8 1 0.000161162 0.000427957 0.000348998 9 1 0.000211440 -0.000318441 0.000429894 10 1 -0.002637389 -0.001078838 -0.002828961 11 1 -0.000044717 -0.000147994 -0.000262103 12 1 -0.002716208 0.000091253 -0.002955777 13 1 -0.000188455 0.000079459 -0.000225323 14 1 -0.000613276 0.000123388 -0.003966283 15 1 -0.000534457 -0.001046703 -0.003839466 16 1 -0.000173002 -0.000149954 -0.000200459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966283 RMS 0.001592680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003874683 RMS 0.000952568 Search for a saddle point. Step number 25 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 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.20690 -0.04097 -0.02097 0.01287 0.01622 Eigenvalues --- 0.01669 0.01672 0.02238 0.02434 0.02556 Eigenvalues --- 0.02771 0.02933 0.03097 0.03159 0.04215 Eigenvalues --- 0.05528 0.05669 0.05835 0.06084 0.06944 Eigenvalues --- 0.07014 0.07019 0.09225 0.12237 0.12730 Eigenvalues --- 0.12928 0.19026 0.28712 0.29800 0.35851 Eigenvalues --- 0.37400 0.38053 0.38199 0.38234 0.38676 Eigenvalues --- 0.38738 0.38878 0.38931 0.39004 0.40746 Eigenvalues --- 0.42231 0.477361000.000001000.000001000.00000 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 0.22734 -0.00194 -0.00356 -0.22734 0.00000 R6 R7 R8 R9 R10 1 0.57169 0.00194 0.00356 -0.22734 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22734 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57169 -0.03390 -0.02773 0.00520 0.00000 A5 A6 A7 A8 A9 1 -0.00544 0.00544 -0.09219 0.03390 0.02773 A10 A11 A12 A13 A14 1 -0.00223 -0.01734 -0.00520 -0.09219 -0.01734 A15 A16 A17 A18 A19 1 -0.00223 0.02773 0.03390 -0.00520 0.00000 A20 A21 A22 A23 A24 1 0.00544 -0.00544 -0.02773 -0.03390 0.00520 A25 A26 A27 A28 A29 1 0.09219 0.00223 0.01734 0.09219 0.01734 A30 D1 D2 D3 D4 1 0.00223 0.09784 0.09675 -0.01953 -0.02062 D5 D6 D7 D8 D9 1 0.04625 0.09784 -0.01953 0.04516 0.09675 D10 D11 D12 D13 D14 1 -0.02062 0.00000 0.00963 0.00012 -0.00012 D15 D16 D17 D18 D19 1 0.00950 0.00000 -0.00963 0.00000 -0.00950 D20 D21 D22 D23 D24 1 -0.04625 -0.04516 0.01953 0.02062 -0.09784 D25 D26 D27 D28 D29 1 -0.09675 0.01953 -0.09784 0.02062 -0.09675 D30 D31 D32 D33 D34 1 0.04625 0.04516 0.00000 0.00963 0.00012 D35 D36 D37 D38 D39 1 -0.00012 0.00950 0.00000 -0.00963 0.00000 D40 D41 D42 1 -0.00950 -0.04625 -0.04516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.22734 0.00000 -0.20690 2 R2 0.00417 -0.00194 0.00000 -0.04097 3 R3 0.00346 -0.00356 0.00000 -0.02097 4 R4 -0.06463 -0.22734 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00030 0.01622 6 R6 0.57949 0.57169 0.00000 0.01669 7 R7 -0.00417 0.00194 -0.00060 0.01672 8 R8 -0.00346 0.00356 0.00000 0.02238 9 R9 -0.06463 -0.22734 0.00000 0.02434 10 R10 -0.00346 0.00356 0.00000 0.02556 11 R11 -0.00417 0.00194 0.00000 0.02771 12 R12 0.06463 0.22734 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03097 14 R14 0.00346 -0.00356 0.00000 0.03159 15 R15 0.00417 -0.00194 0.00076 0.04215 16 R16 -0.57949 -0.57169 0.00091 0.05528 17 A1 -0.04558 -0.03390 0.00000 0.05669 18 A2 -0.01959 -0.02773 0.00000 0.05835 19 A3 -0.01792 0.00520 0.00000 0.06084 20 A4 0.00000 0.00000 0.00000 0.06944 21 A5 -0.00993 -0.00544 0.00056 0.07014 22 A6 0.00993 0.00544 0.00000 0.07019 23 A7 -0.10829 -0.09219 -0.00100 0.09225 24 A8 0.04558 0.03390 0.00000 0.12237 25 A9 0.01959 0.02773 0.00000 0.12730 26 A10 -0.04612 -0.00223 0.00000 0.12928 27 A11 -0.00916 -0.01734 -0.00299 0.19026 28 A12 0.01792 -0.00520 0.00030 0.28712 29 A13 -0.10829 -0.09219 0.00000 0.29800 30 A14 -0.00916 -0.01734 0.00000 0.35851 31 A15 -0.04612 -0.00223 0.00000 0.37400 32 A16 0.01959 0.02773 0.00000 0.38053 33 A17 0.04558 0.03390 0.00000 0.38199 34 A18 0.01792 -0.00520 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00419 0.38676 36 A20 0.00993 0.00544 0.00000 0.38738 37 A21 -0.00993 -0.00544 0.00000 0.38878 38 A22 -0.01959 -0.02773 0.00000 0.38931 39 A23 -0.04558 -0.03390 0.00675 0.39004 40 A24 -0.01792 0.00520 0.00000 0.40746 41 A25 0.10829 0.09219 0.00134 0.42231 42 A26 0.04612 0.00223 0.00167 0.47736 43 A27 0.00916 0.01734 0.000001000.00000 44 A28 0.10829 0.09219 0.000001000.00000 45 A29 0.00916 0.01734 0.000001000.00000 46 A30 0.04612 0.00223 0.000001000.00000 47 D1 0.16634 0.09784 0.000001000.00000 48 D2 0.16435 0.09675 0.000001000.00000 49 D3 -0.01383 -0.01953 0.000001000.00000 50 D4 -0.01582 -0.02062 0.000001000.00000 51 D5 0.05433 0.04625 0.000001000.00000 52 D6 0.16634 0.09784 0.000001000.00000 53 D7 -0.01383 -0.01953 0.000001000.00000 54 D8 0.05234 0.04516 0.000001000.00000 55 D9 0.16435 0.09675 0.000001000.00000 56 D10 -0.01582 -0.02062 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00095 0.00963 0.000001000.00000 59 D13 0.01191 0.00012 0.000001000.00000 60 D14 -0.01191 -0.00012 0.000001000.00000 61 D15 -0.01096 0.00950 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00095 -0.00963 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01096 -0.00950 0.000001000.00000 66 D20 -0.05433 -0.04625 0.000001000.00000 67 D21 -0.05234 -0.04516 0.000001000.00000 68 D22 0.01383 0.01953 0.000001000.00000 69 D23 0.01582 0.02062 0.000001000.00000 70 D24 -0.16634 -0.09784 0.000001000.00000 71 D25 -0.16435 -0.09675 0.000001000.00000 72 D26 0.01383 0.01953 0.000001000.00000 73 D27 -0.16634 -0.09784 0.000001000.00000 74 D28 0.01582 0.02062 0.000001000.00000 75 D29 -0.16435 -0.09675 0.000001000.00000 76 D30 0.05433 0.04625 0.000001000.00000 77 D31 0.05234 0.04516 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00095 0.00963 0.000001000.00000 80 D34 0.01191 0.00012 0.000001000.00000 81 D35 -0.01191 -0.00012 0.000001000.00000 82 D36 -0.01096 0.00950 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00095 -0.00963 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01096 -0.00950 0.000001000.00000 87 D41 -0.05433 -0.04625 0.000001000.00000 88 D42 -0.05234 -0.04516 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.09694188D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01736219 RMS(Int)= 0.00032790 Iteration 2 RMS(Cart)= 0.00033680 RMS(Int)= 0.00010901 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 0.00078 0.00000 -0.00735 -0.00743 2.60087 R2 2.02929 -0.00017 0.00000 -0.00042 -0.00042 2.02887 R3 2.02034 0.00387 0.00000 0.00961 -0.02807 1.99228 R4 2.60830 0.00078 0.00000 -0.00735 -0.00743 2.60087 R5 2.03326 0.00049 0.00000 -0.00282 -0.00282 2.03044 R6 4.04453 0.00110 0.00000 0.00297 0.01780 4.06233 R7 2.02929 -0.00017 0.00000 -0.00042 -0.00042 2.02887 R8 2.02034 0.00387 0.00000 0.00961 -0.02807 1.99228 R9 2.60830 0.00078 0.00000 0.01100 -0.00743 2.60087 R10 2.02034 0.00387 0.00000 0.00790 -0.02807 1.99228 R11 2.02929 -0.00017 0.00000 0.00016 -0.00042 2.02887 R12 2.60830 0.00078 0.00000 0.01100 -0.00743 2.60087 R13 2.03326 0.00049 0.00000 0.00478 -0.00282 2.03044 R14 2.02034 0.00387 0.00000 0.00790 -0.02807 1.99228 R15 2.02929 -0.00017 0.00000 0.00016 -0.00042 2.02887 R16 4.04453 0.00110 0.00000 0.00297 0.01780 4.06233 A1 2.08998 -0.00027 0.00000 0.00592 0.00577 2.09575 A2 2.07011 0.00039 0.00000 -0.00147 -0.01129 2.05882 A3 2.00928 -0.00035 0.00000 -0.00443 0.02167 2.03096 A4 2.13079 -0.00172 0.00000 0.02263 0.02273 2.15352 A5 2.04700 0.00080 0.00000 -0.00847 -0.00859 2.03841 A6 2.04700 0.00080 0.00000 -0.00847 -0.00859 2.03841 A7 1.80012 0.00048 0.00000 -0.02324 -0.01475 1.78537 A8 2.08998 -0.00027 0.00000 0.00592 0.00577 2.09575 A9 2.07011 0.00039 0.00000 -0.00147 -0.01129 2.05882 A10 1.76338 -0.00008 0.00000 0.00004 -0.00017 1.76322 A11 1.58987 0.00005 0.00000 0.02443 -0.01845 1.57142 A12 2.00928 -0.00035 0.00000 -0.00443 0.02167 2.03096 A13 1.80012 0.00048 0.00000 0.02751 -0.01475 1.78537 A14 1.58987 0.00005 0.00000 -0.01981 -0.01845 1.57142 A15 1.76338 -0.00008 0.00000 -0.00143 -0.00017 1.76322 A16 2.07011 0.00039 0.00000 0.00707 -0.01129 2.05882 A17 2.08998 -0.00027 0.00000 -0.00760 0.00577 2.09575 A18 2.00928 -0.00035 0.00000 -0.00329 0.02167 2.03096 A19 2.13079 -0.00172 0.00000 -0.03542 0.02273 2.15352 A20 2.04700 0.00080 0.00000 0.01411 -0.00859 2.03841 A21 2.04700 0.00080 0.00000 0.01411 -0.00859 2.03841 A22 2.07011 0.00039 0.00000 0.00707 -0.01129 2.05882 A23 2.08998 -0.00027 0.00000 -0.00760 0.00577 2.09575 A24 2.00928 -0.00035 0.00000 -0.00329 0.02167 2.03096 A25 1.80012 0.00048 0.00000 -0.02324 -0.01475 1.78537 A26 1.76338 -0.00008 0.00000 0.00004 -0.00017 1.76322 A27 1.58987 0.00005 0.00000 0.02443 -0.01845 1.57142 A28 1.80012 0.00048 0.00000 0.02751 -0.01475 1.78537 A29 1.58987 0.00005 0.00000 -0.01981 -0.01845 1.57142 A30 1.76338 -0.00008 0.00000 -0.00143 -0.00017 1.76322 D1 3.07412 0.00005 0.00000 0.01101 0.01102 3.08514 D2 0.30302 0.00018 0.00000 -0.00424 -0.00426 0.29877 D3 -0.58570 -0.00053 0.00000 0.00972 0.05243 -0.53326 D4 2.92639 -0.00040 0.00000 -0.00554 0.03716 2.96355 D5 -1.13529 0.00007 0.00000 -0.02450 -0.01892 -1.15421 D6 -3.07412 -0.00005 0.00000 -0.01101 -0.01102 -3.08514 D7 0.58570 0.00053 0.00000 -0.00972 -0.05243 0.53326 D8 1.63580 -0.00007 0.00000 -0.00925 -0.00364 1.63216 D9 -0.30302 -0.00018 0.00000 0.00424 0.00426 -0.29877 D10 -2.92639 0.00040 0.00000 0.00554 -0.03716 -2.96355 D11 0.00000 0.00000 0.00000 -0.01404 0.00000 0.00000 D12 2.09006 0.00050 0.00000 -0.00797 -0.01858 2.07147 D13 -2.17077 0.00014 0.00000 -0.01598 -0.00050 -2.17128 D14 2.17077 -0.00014 0.00000 -0.01672 0.00050 2.17128 D15 -2.02235 0.00035 0.00000 -0.01064 -0.01808 -2.04043 D16 0.00000 0.00000 0.00000 -0.01866 0.00000 0.00000 D17 -2.09006 -0.00050 0.00000 -0.01574 0.01858 -2.07147 D18 0.00000 0.00000 0.00000 -0.00966 0.00000 0.00000 D19 2.02235 -0.00035 0.00000 -0.01767 0.01808 2.04043 D20 1.13529 -0.00007 0.00000 -0.02645 0.01892 1.15421 D21 -1.63580 0.00007 0.00000 -0.00801 0.00364 -1.63216 D22 -0.58570 -0.00053 0.00000 -0.02142 0.05243 -0.53326 D23 2.92639 -0.00040 0.00000 -0.00298 0.03716 2.96355 D24 3.07412 0.00005 0.00000 -0.01247 0.01102 3.08514 D25 0.30302 0.00018 0.00000 0.00597 -0.00426 0.29877 D26 0.58570 0.00053 0.00000 0.02142 -0.05243 0.53326 D27 -3.07412 -0.00005 0.00000 0.01247 -0.01102 -3.08514 D28 -2.92639 0.00040 0.00000 0.00298 -0.03716 -2.96355 D29 -0.30302 -0.00018 0.00000 -0.00597 0.00426 -0.29877 D30 1.13529 -0.00007 0.00000 0.02450 0.01892 1.15421 D31 -1.63580 0.00007 0.00000 0.00925 0.00364 -1.63216 D32 0.00000 0.00000 0.00000 0.01404 0.00000 0.00000 D33 -2.09006 -0.00050 0.00000 0.00797 0.01858 -2.07147 D34 2.17077 -0.00014 0.00000 0.01598 0.00050 2.17128 D35 -2.17077 0.00014 0.00000 0.01672 -0.00050 -2.17128 D36 2.02235 -0.00035 0.00000 0.01064 0.01808 2.04043 D37 0.00000 0.00000 0.00000 0.01866 0.00000 0.00000 D38 2.09006 0.00050 0.00000 0.01574 -0.01858 2.07147 D39 0.00000 0.00000 0.00000 0.00966 0.00000 0.00000 D40 -2.02235 0.00035 0.00000 0.01767 -0.01808 -2.04043 D41 -1.13529 0.00007 0.00000 0.02645 -0.01892 -1.15421 D42 1.63580 -0.00007 0.00000 0.00801 -0.00364 1.63216 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.056039 0.001800 NO RMS Displacement 0.014248 0.001200 NO Predicted change in Energy= 2.105551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008585 0.429555 2.391334 2 6 0 -1.686435 0.810328 2.356906 3 6 0 -0.824403 0.462932 1.341786 4 6 0 -0.680762 -1.669468 1.572899 5 6 0 -1.503629 -1.903491 2.651035 6 6 0 -2.864944 -1.702845 2.622447 7 1 0 -3.620803 0.686732 3.234979 8 1 0 -1.242346 1.103318 3.290404 9 1 0 -1.038078 -1.929115 3.619065 10 1 0 -3.365165 -1.836737 1.704115 11 1 0 -3.449724 -1.852997 3.510240 12 1 0 -3.508894 0.296973 1.472859 13 1 0 0.210118 0.745273 1.394137 14 1 0 -1.225636 0.331864 0.375703 15 1 0 -1.081907 -1.801846 0.606959 16 1 0 0.381196 -1.794456 1.669398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376319 0.000000 3 C 2.423493 1.376319 0.000000 4 C 3.239520 2.788447 2.149692 0.000000 5 C 2.788447 2.735826 2.788447 1.376319 0.000000 6 C 2.149692 2.788447 3.239520 2.423493 1.376319 7 H 1.073634 2.127926 3.384394 4.118013 3.395978 8 H 2.093295 1.074465 2.093295 3.309614 3.085119 9 H 3.309614 3.085119 3.309614 2.093295 1.074465 10 H 2.394890 3.201754 3.446046 2.692808 2.089601 11 H 2.580038 3.395978 4.118013 3.384394 2.127926 12 H 1.054269 2.089601 2.692808 3.446046 3.201754 13 H 3.384394 2.127926 1.073634 2.580038 3.395978 14 H 2.692808 2.089601 1.054269 2.394890 3.201754 15 H 3.446046 3.201754 2.394890 1.054269 2.089601 16 H 4.118013 3.395978 2.580038 1.073634 2.127926 6 7 8 9 10 6 C 0.000000 7 H 2.580038 0.000000 8 H 3.309614 2.415300 0.000000 9 H 2.093295 3.696031 3.057023 0.000000 10 H 1.054269 2.962565 3.958105 3.015112 0.000000 11 H 1.073634 2.560323 3.696031 2.415300 1.808177 12 H 2.394890 1.808177 3.015112 3.958105 2.151012 13 H 4.118013 4.250656 2.415300 3.696031 4.421030 14 H 3.446046 3.746761 3.015112 3.958105 3.323415 15 H 2.692808 4.421030 3.958105 3.015112 2.533424 16 H 3.384394 4.962191 3.696031 2.415300 3.746761 11 12 13 14 15 11 H 0.000000 12 H 2.962565 0.000000 13 H 4.962191 3.746761 0.000000 14 H 4.421030 2.533424 1.808177 0.000000 15 H 3.746761 3.323415 2.962565 2.151012 0.000000 16 H 4.250656 4.421030 2.560323 2.962565 1.808177 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 1.211746 1.074846 0.177789 2 6 0 0.000000 1.367913 -0.405338 3 6 0 -1.211746 1.074846 0.177789 4 6 0 -1.211746 -1.074846 0.177789 5 6 0 0.000000 -1.367913 -0.405338 6 6 0 1.211746 -1.074846 0.177789 7 1 0 2.125328 1.280162 -0.347476 8 1 0 0.000000 1.528511 -1.467733 9 1 0 0.000000 -1.528511 -1.467733 10 1 0 1.266712 -1.075506 1.230623 11 1 0 2.125328 -1.280162 -0.347476 12 1 0 1.266712 1.075506 1.230623 13 1 0 -2.125328 1.280162 -0.347476 14 1 0 -1.266712 1.075506 1.230623 15 1 0 -1.266712 -1.075506 1.230623 16 1 0 -2.125328 -1.280162 -0.347476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5306006 3.8075247 2.3895083 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 229.7205183557 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) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.600516474 A.U. after 9 cycles Convg = 0.7173D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008723547 -0.002007426 0.008438380 2 6 0.003322980 0.009265946 0.007210018 3 6 0.001188968 -0.002122563 0.012058912 4 6 0.000723720 0.004784208 0.011310343 5 6 0.004418042 -0.006990670 0.008971942 6 6 0.008258299 0.004899345 0.007689811 7 1 -0.000158962 0.000104846 -0.001027895 8 1 0.000736511 0.001729434 0.001587729 9 1 0.000936383 -0.001237730 0.001909316 10 1 -0.010459340 -0.004124391 -0.011799515 11 1 -0.000128875 -0.000341799 -0.000979486 12 1 -0.010743156 0.000088967 -0.012256167 13 1 -0.000705720 0.000096491 -0.000765165 14 1 -0.002860290 0.000209426 -0.016044059 15 1 -0.002576473 -0.004003931 -0.015587407 16 1 -0.000675633 -0.000350154 -0.000716757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016044059 RMS 0.006426088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015764558 RMS 0.003848006 Search for a saddle point. Step number 26 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 20 21 22 23 24 25 26 Eigenvalues --- -0.20692 -0.04144 -0.02098 0.01288 0.01295 Eigenvalues --- 0.01670 0.01687 0.02242 0.02435 0.02564 Eigenvalues --- 0.02778 0.02932 0.03101 0.03159 0.03960 Eigenvalues --- 0.05559 0.05684 0.05840 0.06090 0.06941 Eigenvalues --- 0.06979 0.07048 0.09251 0.12342 0.12789 Eigenvalues --- 0.12983 0.19050 0.28121 0.29867 0.35851 Eigenvalues --- 0.37382 0.38053 0.38200 0.38234 0.38736 Eigenvalues --- 0.38738 0.38877 0.38932 0.39841 0.40706 Eigenvalues --- 0.41981 0.477211000.000001000.000001000.00000 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 0.22754 -0.00194 -0.00356 -0.22754 0.00000 R6 R7 R8 R9 R10 1 0.57108 0.00194 0.00356 -0.22754 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22754 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57108 -0.03315 -0.02535 0.00606 0.00000 A5 A6 A7 A8 A9 1 -0.00567 0.00567 -0.09330 0.03315 0.02535 A10 A11 A12 A13 A14 1 -0.00162 -0.01758 -0.00606 -0.09330 -0.01758 A15 A16 A17 A18 A19 1 -0.00162 0.02535 0.03315 -0.00606 0.00000 A20 A21 A22 A23 A24 1 0.00567 -0.00567 -0.02535 -0.03315 0.00606 A25 A26 A27 A28 A29 1 0.09330 0.00162 0.01758 0.09330 0.01758 A30 D1 D2 D3 D4 1 0.00162 0.09840 0.09734 -0.01967 -0.02073 D5 D6 D7 D8 D9 1 0.04595 0.09840 -0.01967 0.04489 0.09734 D10 D11 D12 D13 D14 1 -0.02073 0.00000 0.01056 0.00034 -0.00034 D15 D16 D17 D18 D19 1 0.01021 0.00000 -0.01056 0.00000 -0.01021 D20 D21 D22 D23 D24 1 -0.04595 -0.04489 0.01967 0.02073 -0.09840 D25 D26 D27 D28 D29 1 -0.09734 0.01967 -0.09840 0.02073 -0.09734 D30 D31 D32 D33 D34 1 0.04595 0.04489 0.00000 0.01056 0.00034 D35 D36 D37 D38 D39 1 -0.00034 0.01021 0.00000 -0.01056 0.00000 D40 D41 D42 1 -0.01021 -0.04595 -0.04489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06472 0.22754 0.00000 -0.20692 2 R2 0.00417 -0.00194 0.00000 -0.04144 3 R3 0.00346 -0.00356 0.00000 -0.02098 4 R4 -0.06472 -0.22754 0.00000 0.01288 5 R5 0.00000 0.00000 0.00063 0.01295 6 R6 0.57957 0.57108 0.00000 0.01670 7 R7 -0.00417 0.00194 -0.00290 0.01687 8 R8 -0.00346 0.00356 0.00000 0.02242 9 R9 -0.06472 -0.22754 0.00000 0.02435 10 R10 -0.00346 0.00356 0.00000 0.02564 11 R11 -0.00417 0.00194 0.00000 0.02778 12 R12 0.06472 0.22754 0.00000 0.02932 13 R13 0.00000 0.00000 0.00000 0.03101 14 R14 0.00346 -0.00356 0.00000 0.03159 15 R15 0.00417 -0.00194 0.00305 0.03960 16 R16 -0.57957 -0.57108 0.00324 0.05559 17 A1 -0.04400 -0.03315 0.00000 0.05684 18 A2 -0.01665 -0.02535 0.00000 0.05840 19 A3 -0.01659 0.00606 0.00000 0.06090 20 A4 0.00000 0.00000 0.00188 0.06941 21 A5 -0.01010 -0.00567 0.00000 0.06979 22 A6 0.01010 0.00567 0.00000 0.07048 23 A7 -0.10861 -0.09330 -0.00340 0.09251 24 A8 0.04400 0.03315 0.00000 0.12342 25 A9 0.01665 0.02535 0.00000 0.12789 26 A10 -0.04597 -0.00162 0.00000 0.12983 27 A11 -0.00969 -0.01758 -0.01092 0.19050 28 A12 0.01659 -0.00606 -0.00016 0.28121 29 A13 -0.10861 -0.09330 0.00000 0.29867 30 A14 -0.00969 -0.01758 0.00000 0.35851 31 A15 -0.04597 -0.00162 0.00000 0.37382 32 A16 0.01665 0.02535 0.00000 0.38053 33 A17 0.04400 0.03315 0.00000 0.38200 34 A18 0.01659 -0.00606 0.00000 0.38234 35 A19 0.00000 0.00000 0.00000 0.38736 36 A20 0.01010 0.00567 -0.00517 0.38738 37 A21 -0.01010 -0.00567 0.00000 0.38877 38 A22 -0.01665 -0.02535 0.00000 0.38932 39 A23 -0.04400 -0.03315 0.03173 0.39841 40 A24 -0.01659 0.00606 0.00000 0.40706 41 A25 0.10861 0.09330 0.00653 0.41981 42 A26 0.04597 0.00162 0.00799 0.47721 43 A27 0.00969 0.01758 0.000001000.00000 44 A28 0.10861 0.09330 0.000001000.00000 45 A29 0.00969 0.01758 0.000001000.00000 46 A30 0.04597 0.00162 0.000001000.00000 47 D1 0.16680 0.09840 0.000001000.00000 48 D2 0.16490 0.09734 0.000001000.00000 49 D3 -0.01394 -0.01967 0.000001000.00000 50 D4 -0.01584 -0.02073 0.000001000.00000 51 D5 0.05349 0.04595 0.000001000.00000 52 D6 0.16680 0.09840 0.000001000.00000 53 D7 -0.01394 -0.01967 0.000001000.00000 54 D8 0.05160 0.04489 0.000001000.00000 55 D9 0.16490 0.09734 0.000001000.00000 56 D10 -0.01584 -0.02073 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00172 0.01056 0.000001000.00000 59 D13 0.01201 0.00034 0.000001000.00000 60 D14 -0.01201 -0.00034 0.000001000.00000 61 D15 -0.01029 0.01021 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00172 -0.01056 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01029 -0.01021 0.000001000.00000 66 D20 -0.05349 -0.04595 0.000001000.00000 67 D21 -0.05160 -0.04489 0.000001000.00000 68 D22 0.01394 0.01967 0.000001000.00000 69 D23 0.01584 0.02073 0.000001000.00000 70 D24 -0.16680 -0.09840 0.000001000.00000 71 D25 -0.16490 -0.09734 0.000001000.00000 72 D26 0.01394 0.01967 0.000001000.00000 73 D27 -0.16680 -0.09840 0.000001000.00000 74 D28 0.01584 0.02073 0.000001000.00000 75 D29 -0.16490 -0.09734 0.000001000.00000 76 D30 0.05349 0.04595 0.000001000.00000 77 D31 0.05160 0.04489 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00172 0.01056 0.000001000.00000 80 D34 0.01201 0.00034 0.000001000.00000 81 D35 -0.01201 -0.00034 0.000001000.00000 82 D36 -0.01029 0.01021 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00172 -0.01056 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01029 -0.01021 0.000001000.00000 87 D41 -0.05349 -0.04595 0.000001000.00000 88 D42 -0.05160 -0.04489 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.14397818D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01379718 RMS(Int)= 0.00018238 Iteration 2 RMS(Cart)= 0.00016662 RMS(Int)= 0.00007693 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 0.00326 0.00000 0.00477 0.00467 2.60554 R2 2.02887 -0.00069 0.00000 -0.00066 -0.00066 2.02821 R3 1.99228 0.01576 0.00000 0.03450 0.02359 2.01587 R4 2.60087 0.00326 0.00000 0.00477 0.00467 2.60554 R5 2.03044 0.00216 0.00000 0.00281 0.00281 2.03326 R6 4.06233 0.00371 0.00000 0.00855 0.01292 4.07525 R7 2.02887 -0.00069 0.00000 -0.00066 -0.00066 2.02821 R8 1.99228 0.01576 0.00000 0.03450 0.02359 2.01587 R9 2.60087 0.00326 0.00000 0.00986 0.00467 2.60554 R10 1.99228 0.01576 0.00000 0.03399 0.02359 2.01587 R11 2.02887 -0.00069 0.00000 -0.00049 -0.00066 2.02821 R12 2.60087 0.00326 0.00000 0.00986 0.00467 2.60554 R13 2.03044 0.00216 0.00000 0.00504 0.00281 2.03326 R14 1.99228 0.01576 0.00000 0.03399 0.02359 2.01587 R15 2.02887 -0.00069 0.00000 -0.00049 -0.00066 2.02821 R16 4.06233 0.00371 0.00000 0.00855 0.01292 4.07525 A1 2.09575 -0.00103 0.00000 -0.00119 -0.00123 2.09451 A2 2.05882 0.00157 0.00000 0.00910 0.00618 2.06500 A3 2.03096 -0.00133 0.00000 -0.01448 -0.00692 2.02403 A4 2.15352 -0.00694 0.00000 -0.01689 -0.01682 2.13670 A5 2.03841 0.00325 0.00000 0.00807 0.00803 2.04644 A6 2.03841 0.00325 0.00000 0.00807 0.00803 2.04644 A7 1.78537 0.00186 0.00000 0.00129 0.00363 1.78900 A8 2.09575 -0.00103 0.00000 -0.00119 -0.00123 2.09451 A9 2.05882 0.00157 0.00000 0.00910 0.00618 2.06500 A10 1.76322 -0.00044 0.00000 -0.00277 -0.00280 1.76042 A11 1.57142 0.00030 0.00000 0.01598 0.00342 1.57485 A12 2.03096 -0.00133 0.00000 -0.01448 -0.00692 2.02403 A13 1.78537 0.00186 0.00000 0.01577 0.00363 1.78900 A14 1.57142 0.00030 0.00000 0.00321 0.00342 1.57485 A15 1.76322 -0.00044 0.00000 -0.00299 -0.00280 1.76042 A16 2.05882 0.00157 0.00000 0.01184 0.00618 2.06500 A17 2.09575 -0.00103 0.00000 -0.00516 -0.00123 2.09451 A18 2.03096 -0.00133 0.00000 -0.01421 -0.00692 2.02403 A19 2.15352 -0.00694 0.00000 -0.03362 -0.01682 2.13670 A20 2.03841 0.00325 0.00000 0.01464 0.00803 2.04644 A21 2.03841 0.00325 0.00000 0.01464 0.00803 2.04644 A22 2.05882 0.00157 0.00000 0.01184 0.00618 2.06500 A23 2.09575 -0.00103 0.00000 -0.00516 -0.00123 2.09451 A24 2.03096 -0.00133 0.00000 -0.01421 -0.00692 2.02403 A25 1.78537 0.00186 0.00000 0.00129 0.00363 1.78900 A26 1.76322 -0.00044 0.00000 -0.00277 -0.00280 1.76042 A27 1.57142 0.00030 0.00000 0.01598 0.00342 1.57485 A28 1.78537 0.00186 0.00000 0.01577 0.00363 1.78900 A29 1.57142 0.00030 0.00000 0.00321 0.00342 1.57485 A30 1.76322 -0.00044 0.00000 -0.00299 -0.00280 1.76042 D1 3.08514 0.00002 0.00000 -0.00024 -0.00028 3.08486 D2 0.29877 0.00061 0.00000 0.00024 0.00023 0.29899 D3 -0.53326 -0.00212 0.00000 -0.01911 -0.00662 -0.53988 D4 2.96355 -0.00153 0.00000 -0.01863 -0.00611 2.95743 D5 -1.15421 0.00028 0.00000 -0.00282 -0.00121 -1.15542 D6 -3.08514 -0.00002 0.00000 0.00024 0.00028 -3.08486 D7 0.53326 0.00212 0.00000 0.01911 0.00662 0.53988 D8 1.63216 -0.00031 0.00000 -0.00330 -0.00171 1.63045 D9 -0.29877 -0.00061 0.00000 -0.00024 -0.00023 -0.29899 D10 -2.96355 0.00153 0.00000 0.01863 0.00611 -2.95743 D11 0.00000 0.00000 0.00000 -0.00425 0.00000 0.00000 D12 2.07147 0.00192 0.00000 0.01064 0.00769 2.07916 D13 -2.17128 0.00058 0.00000 -0.00350 0.00107 -2.17021 D14 2.17128 -0.00058 0.00000 -0.00615 -0.00107 2.17021 D15 -2.04043 0.00134 0.00000 0.00874 0.00662 -2.03381 D16 0.00000 0.00000 0.00000 -0.00540 0.00000 0.00000 D17 -2.07147 -0.00192 0.00000 -0.01775 -0.00769 -2.07916 D18 0.00000 0.00000 0.00000 -0.00286 0.00000 0.00000 D19 2.04043 -0.00134 0.00000 -0.01701 -0.00662 2.03381 D20 1.15421 -0.00028 0.00000 -0.01233 0.00121 1.15542 D21 -1.63216 0.00031 0.00000 -0.00184 0.00171 -1.63045 D22 -0.53326 -0.00212 0.00000 -0.02824 -0.00662 -0.53988 D23 2.96355 -0.00153 0.00000 -0.01775 -0.00611 2.95743 D24 3.08514 0.00002 0.00000 -0.00730 -0.00028 3.08486 D25 0.29877 0.00061 0.00000 0.00319 0.00023 0.29899 D26 0.53326 0.00212 0.00000 0.02824 0.00662 0.53988 D27 -3.08514 -0.00002 0.00000 0.00730 0.00028 -3.08486 D28 -2.96355 0.00153 0.00000 0.01775 0.00611 -2.95743 D29 -0.29877 -0.00061 0.00000 -0.00319 -0.00023 -0.29899 D30 1.15421 -0.00028 0.00000 0.00282 0.00121 1.15542 D31 -1.63216 0.00031 0.00000 0.00330 0.00171 -1.63045 D32 0.00000 0.00000 0.00000 0.00425 0.00000 0.00000 D33 -2.07147 -0.00192 0.00000 -0.01064 -0.00769 -2.07916 D34 2.17128 -0.00058 0.00000 0.00350 -0.00107 2.17021 D35 -2.17128 0.00058 0.00000 0.00615 0.00107 -2.17021 D36 2.04043 -0.00134 0.00000 -0.00874 -0.00662 2.03381 D37 0.00000 0.00000 0.00000 0.00540 0.00000 0.00000 D38 2.07147 0.00192 0.00000 0.01775 0.00769 2.07916 D39 0.00000 0.00000 0.00000 0.00286 0.00000 0.00000 D40 -2.04043 0.00134 0.00000 0.01701 0.00662 -2.03381 D41 -1.15421 0.00028 0.00000 0.01233 -0.00121 -1.15542 D42 1.63216 -0.00031 0.00000 0.00184 -0.00171 1.63045 Item Value Threshold Converged? Maximum Force 0.015765 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.024122 0.001800 NO RMS Displacement 0.008780 0.001200 NO Predicted change in Energy=-1.635622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005606 0.433043 2.389875 2 6 0 -1.682572 0.820397 2.365265 3 6 0 -0.827488 0.466327 1.343241 4 6 0 -0.683391 -1.672853 1.575089 5 6 0 -1.498587 -1.910941 2.661292 6 6 0 -2.861509 -1.706138 2.621723 7 1 0 -3.623535 0.686422 3.230054 8 1 0 -1.238067 1.115260 3.299688 9 1 0 -1.032388 -1.938126 3.630620 10 1 0 -3.367328 -1.845237 1.692872 11 1 0 -3.452402 -1.854109 3.505402 12 1 0 -3.512002 0.302516 1.460095 13 1 0 0.207987 0.744972 1.388923 14 1 0 -1.233797 0.337329 0.365366 15 1 0 -1.089122 -1.810423 0.598144 16 1 0 0.379120 -1.795559 1.664271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378792 0.000000 3 C 2.416764 1.378792 0.000000 4 C 3.239037 2.799828 2.156527 0.000000 5 C 2.799828 2.753487 2.799828 1.378792 0.000000 6 C 2.156527 2.799828 3.239037 2.416764 1.378792 7 H 1.073284 2.129118 3.380293 4.116981 3.403702 8 H 2.101755 1.075953 2.101755 3.324978 3.103758 9 H 3.324978 3.103758 3.324978 2.101755 1.075953 10 H 2.409816 3.224300 3.452007 2.692045 2.105789 11 H 2.583620 3.403702 4.116981 3.380293 2.129118 12 H 1.066755 2.105789 2.692045 3.452007 3.224300 13 H 3.380293 2.129118 1.073284 2.583620 3.403702 14 H 2.692045 2.105789 1.066755 2.409816 3.224300 15 H 3.452007 3.224300 2.409816 1.066755 2.105789 16 H 4.116981 3.403702 2.583620 1.073284 2.129118 6 7 8 9 10 6 C 0.000000 7 H 2.583620 0.000000 8 H 3.324978 2.424707 0.000000 9 H 2.101755 3.709818 3.078146 0.000000 10 H 1.066755 2.972855 3.984990 3.035694 0.000000 11 H 1.073284 2.561132 3.709818 2.424707 1.814547 12 H 2.409816 1.814547 3.035694 3.984990 2.165169 13 H 4.116981 4.251323 2.424707 3.709818 4.425431 14 H 3.452007 3.746886 3.035694 3.984990 3.328336 15 H 2.692045 4.425431 3.984990 3.035694 2.527818 16 H 3.380293 4.963179 3.709818 2.424707 3.746886 11 12 13 14 15 11 H 0.000000 12 H 2.972855 0.000000 13 H 4.963179 3.746886 0.000000 14 H 4.425431 2.527818 1.814547 0.000000 15 H 3.746886 3.328336 2.972855 2.165169 0.000000 16 H 4.251323 4.425431 2.561132 2.972855 1.814547 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 1.208382 1.078264 0.179276 2 6 0 0.000000 1.376744 -0.413843 3 6 0 -1.208382 1.078264 0.179276 4 6 0 -1.208382 -1.078264 0.179276 5 6 0 0.000000 -1.376744 -0.413843 6 6 0 1.208382 -1.078264 0.179276 7 1 0 2.125662 1.280566 -0.339964 8 1 0 0.000000 1.539073 -1.477480 9 1 0 0.000000 -1.539073 -1.477480 10 1 0 1.263909 -1.082584 1.244576 11 1 0 2.125662 -1.280566 -0.339964 12 1 0 1.263909 1.082584 1.244576 13 1 0 -2.125662 1.280566 -0.339964 14 1 0 -1.263909 1.082584 1.244576 15 1 0 -1.263909 -1.082584 1.244576 16 1 0 -2.125662 -1.280566 -0.339964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324585 3.7668313 2.3821617 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 229.1041813584 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) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (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) = -231.602130094 A.U. after 9 cycles Convg = 0.3303D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004877091 -0.002542294 0.002604710 2 6 0.001194744 0.005157150 0.002650349 3 6 -0.000949436 -0.002631330 0.005404486 4 6 -0.001367425 0.003573871 0.004731954 5 6 0.001829646 -0.004268208 0.003671887 6 6 0.004459103 0.003662907 0.001932178 7 1 -0.000460621 0.000146881 -0.000642983 8 1 0.000109547 0.001049243 0.000261342 9 1 0.000243905 -0.000945355 0.000477520 10 1 -0.004508197 -0.002593658 -0.003420497 11 1 -0.000427798 -0.000340377 -0.000590173 12 1 -0.004762621 0.001183359 -0.003829857 13 1 -0.000217904 0.000150590 -0.000759614 14 1 -0.000044688 0.001255454 -0.006096929 15 1 0.000209736 -0.002521563 -0.005687569 16 1 -0.000185082 -0.000336668 -0.000706804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096929 RMS 0.002806930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005454149 RMS 0.001487531 Search for a saddle point. Step number 27 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 20 21 22 23 24 25 26 27 Eigenvalues --- -0.20696 -0.04128 -0.02097 0.01288 0.01669 Eigenvalues --- 0.01670 0.01733 0.02242 0.02434 0.02562 Eigenvalues --- 0.02777 0.02931 0.03101 0.03157 0.04188 Eigenvalues --- 0.05583 0.05682 0.05840 0.06089 0.06971 Eigenvalues --- 0.06975 0.07044 0.09185 0.12309 0.12780 Eigenvalues --- 0.12976 0.18621 0.28080 0.29845 0.35851 Eigenvalues --- 0.37386 0.38053 0.38199 0.38234 0.38736 Eigenvalues --- 0.38747 0.38877 0.38931 0.40716 0.40799 Eigenvalues --- 0.43002 0.483331000.000001000.000001000.00000 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 0.22750 -0.00194 -0.00356 -0.22750 0.00000 R6 R7 R8 R9 R10 1 0.57097 0.00194 0.00356 -0.22750 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22750 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57097 -0.03305 -0.02581 0.00600 0.00000 A5 A6 A7 A8 A9 1 -0.00572 0.00572 -0.09287 0.03305 0.02581 A10 A11 A12 A13 A14 1 -0.00143 -0.01771 -0.00600 -0.09287 -0.01771 A15 A16 A17 A18 A19 1 -0.00143 0.02581 0.03305 -0.00600 0.00000 A20 A21 A22 A23 A24 1 0.00572 -0.00572 -0.02581 -0.03305 0.00600 A25 A26 A27 A28 A29 1 0.09287 0.00143 0.01771 0.09287 0.01771 A30 D1 D2 D3 D4 1 0.00143 0.09849 0.09739 -0.01957 -0.02067 D5 D6 D7 D8 D9 1 0.04669 0.09849 -0.01957 0.04560 0.09739 D10 D11 D12 D13 D14 1 -0.02067 0.00000 0.01020 0.00008 -0.00008 D15 D16 D17 D18 D19 1 0.01012 0.00000 -0.01020 0.00000 -0.01012 D20 D21 D22 D23 D24 1 -0.04669 -0.04560 0.01957 0.02067 -0.09849 D25 D26 D27 D28 D29 1 -0.09739 0.01957 -0.09849 0.02067 -0.09739 D30 D31 D32 D33 D34 1 0.04669 0.04560 0.00000 0.01020 0.00008 D35 D36 D37 D38 D39 1 -0.00008 0.01012 0.00000 -0.01020 0.00000 D40 D41 D42 1 -0.01012 -0.04669 -0.04560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.22750 0.00000 -0.20696 2 R2 0.00417 -0.00194 0.00000 -0.04128 3 R3 0.00346 -0.00356 0.00000 -0.02097 4 R4 -0.06475 -0.22750 0.00000 0.01288 5 R5 0.00000 0.00000 -0.00280 0.01669 6 R6 0.57922 0.57097 0.00000 0.01670 7 R7 -0.00417 0.00194 -0.00096 0.01733 8 R8 -0.00346 0.00356 0.00000 0.02242 9 R9 -0.06475 -0.22750 0.00000 0.02434 10 R10 -0.00346 0.00356 0.00000 0.02562 11 R11 -0.00417 0.00194 0.00000 0.02777 12 R12 0.06475 0.22750 0.00000 0.02931 13 R13 0.00000 0.00000 0.00000 0.03101 14 R14 0.00346 -0.00356 0.00000 0.03157 15 R15 0.00417 -0.00194 0.00257 0.04188 16 R16 -0.57922 -0.57097 0.00234 0.05583 17 A1 -0.04398 -0.03305 0.00000 0.05682 18 A2 -0.01719 -0.02581 0.00000 0.05840 19 A3 -0.01668 0.00600 0.00000 0.06089 20 A4 0.00000 0.00000 0.00000 0.06971 21 A5 -0.01024 -0.00572 0.00161 0.06975 22 A6 0.01024 0.00572 0.00000 0.07044 23 A7 -0.10834 -0.09287 -0.00223 0.09185 24 A8 0.04398 0.03305 0.00000 0.12309 25 A9 0.01719 0.02581 0.00000 0.12780 26 A10 -0.04562 -0.00143 0.00000 0.12976 27 A11 -0.00977 -0.01771 -0.00564 0.18621 28 A12 0.01668 -0.00600 0.00118 0.28080 29 A13 -0.10834 -0.09287 0.00000 0.29845 30 A14 -0.00977 -0.01771 0.00000 0.35851 31 A15 -0.04562 -0.00143 0.00000 0.37386 32 A16 0.01719 0.02581 0.00000 0.38053 33 A17 0.04398 0.03305 0.00000 0.38199 34 A18 0.01668 -0.00600 0.00000 0.38234 35 A19 0.00000 0.00000 0.00000 0.38736 36 A20 0.01024 0.00572 -0.00103 0.38747 37 A21 -0.01024 -0.00572 0.00000 0.38877 38 A22 -0.01719 -0.02581 0.00000 0.38931 39 A23 -0.04398 -0.03305 0.00000 0.40716 40 A24 -0.01668 0.00600 -0.00809 0.40799 41 A25 0.10834 0.09287 0.00698 0.43002 42 A26 0.04562 0.00143 0.00421 0.48333 43 A27 0.00977 0.01771 0.000001000.00000 44 A28 0.10834 0.09287 0.000001000.00000 45 A29 0.00977 0.01771 0.000001000.00000 46 A30 0.04562 0.00143 0.000001000.00000 47 D1 0.16695 0.09849 0.000001000.00000 48 D2 0.16499 0.09739 0.000001000.00000 49 D3 -0.01382 -0.01957 0.000001000.00000 50 D4 -0.01578 -0.02067 0.000001000.00000 51 D5 0.05447 0.04669 0.000001000.00000 52 D6 0.16695 0.09849 0.000001000.00000 53 D7 -0.01382 -0.01957 0.000001000.00000 54 D8 0.05251 0.04560 0.000001000.00000 55 D9 0.16499 0.09739 0.000001000.00000 56 D10 -0.01578 -0.02067 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00135 0.01020 0.000001000.00000 59 D13 0.01172 0.00008 0.000001000.00000 60 D14 -0.01172 -0.00008 0.000001000.00000 61 D15 -0.01037 0.01012 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00135 -0.01020 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01037 -0.01012 0.000001000.00000 66 D20 -0.05447 -0.04669 0.000001000.00000 67 D21 -0.05251 -0.04560 0.000001000.00000 68 D22 0.01382 0.01957 0.000001000.00000 69 D23 0.01578 0.02067 0.000001000.00000 70 D24 -0.16695 -0.09849 0.000001000.00000 71 D25 -0.16499 -0.09739 0.000001000.00000 72 D26 0.01382 0.01957 0.000001000.00000 73 D27 -0.16695 -0.09849 0.000001000.00000 74 D28 0.01578 0.02067 0.000001000.00000 75 D29 -0.16499 -0.09739 0.000001000.00000 76 D30 0.05447 0.04669 0.000001000.00000 77 D31 0.05251 0.04560 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00135 0.01020 0.000001000.00000 80 D34 0.01172 0.00008 0.000001000.00000 81 D35 -0.01172 -0.00008 0.000001000.00000 82 D36 -0.01037 0.01012 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00135 -0.01020 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01037 -0.01012 0.000001000.00000 87 D41 -0.05447 -0.04669 0.000001000.00000 88 D42 -0.05251 -0.04560 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.12762038D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01276967 RMS(Int)= 0.00021041 Iteration 2 RMS(Cart)= 0.00019834 RMS(Int)= 0.00008921 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60554 0.00105 0.00000 0.00839 0.00851 2.61405 R2 2.02821 -0.00020 0.00000 0.00045 0.00045 2.02866 R3 2.01587 0.00545 0.00000 0.01082 0.03504 2.05091 R4 2.60554 0.00105 0.00000 0.00839 0.00851 2.61405 R5 2.03326 0.00056 0.00000 0.00331 0.00331 2.03657 R6 4.07525 0.00190 0.00000 0.00031 -0.00931 4.06594 R7 2.02821 -0.00020 0.00000 0.00045 0.00045 2.02866 R8 2.01587 0.00545 0.00000 0.01082 0.03504 2.05091 R9 2.60554 0.00105 0.00000 -0.00295 0.00851 2.61405 R10 2.01587 0.00545 0.00000 0.01192 0.03504 2.05091 R11 2.02821 -0.00020 0.00000 0.00008 0.00045 2.02866 R12 2.60554 0.00105 0.00000 -0.00295 0.00851 2.61405 R13 2.03326 0.00056 0.00000 -0.00154 0.00331 2.03657 R14 2.01587 0.00545 0.00000 0.01192 0.03504 2.05091 R15 2.02821 -0.00020 0.00000 0.00008 0.00045 2.02866 R16 4.07525 0.00190 0.00000 0.00031 -0.00931 4.06594 A1 2.09451 -0.00046 0.00000 -0.00611 -0.00614 2.08837 A2 2.06500 0.00086 0.00000 0.00931 0.01484 2.07984 A3 2.02403 -0.00101 0.00000 -0.01065 -0.02694 1.99709 A4 2.13670 -0.00286 0.00000 -0.02959 -0.02961 2.10708 A5 2.04644 0.00131 0.00000 0.01179 0.01172 2.05816 A6 2.04644 0.00131 0.00000 0.01179 0.01172 2.05816 A7 1.78900 0.00087 0.00000 0.02149 0.01645 1.80545 A8 2.09451 -0.00046 0.00000 -0.00611 -0.00614 2.08837 A9 2.06500 0.00086 0.00000 0.00931 0.01484 2.07984 A10 1.76042 -0.00010 0.00000 -0.00177 -0.00175 1.75867 A11 1.57485 0.00055 0.00000 -0.00456 0.02225 1.59709 A12 2.02403 -0.00101 0.00000 -0.01065 -0.02694 1.99709 A13 1.78900 0.00087 0.00000 -0.01046 0.01645 1.80545 A14 1.57485 0.00055 0.00000 0.02345 0.02225 1.59709 A15 1.76042 -0.00010 0.00000 -0.00107 -0.00175 1.75867 A16 2.06500 0.00086 0.00000 0.00346 0.01484 2.07984 A17 2.09451 -0.00046 0.00000 0.00249 -0.00614 2.08837 A18 2.02403 -0.00101 0.00000 -0.01123 -0.02694 1.99709 A19 2.13670 -0.00286 0.00000 0.00691 -0.02961 2.10708 A20 2.04644 0.00131 0.00000 -0.00253 0.01172 2.05816 A21 2.04644 0.00131 0.00000 -0.00253 0.01172 2.05816 A22 2.06500 0.00086 0.00000 0.00346 0.01484 2.07984 A23 2.09451 -0.00046 0.00000 0.00249 -0.00614 2.08837 A24 2.02403 -0.00101 0.00000 -0.01123 -0.02694 1.99709 A25 1.78900 0.00087 0.00000 0.02149 0.01645 1.80545 A26 1.76042 -0.00010 0.00000 -0.00177 -0.00175 1.75867 A27 1.57485 0.00055 0.00000 -0.00456 0.02225 1.59709 A28 1.78900 0.00087 0.00000 -0.01046 0.01645 1.80545 A29 1.57485 0.00055 0.00000 0.02345 0.02225 1.59709 A30 1.76042 -0.00010 0.00000 -0.00107 -0.00175 1.75867 D1 3.08486 -0.00004 0.00000 -0.01191 -0.01178 3.07307 D2 0.29899 0.00043 0.00000 0.00449 0.00450 0.30349 D3 -0.53988 -0.00171 0.00000 -0.03162 -0.05891 -0.59879 D4 2.95743 -0.00124 0.00000 -0.01522 -0.04262 2.91481 D5 -1.15542 0.00032 0.00000 0.02199 0.01828 -1.13713 D6 -3.08486 0.00004 0.00000 0.01191 0.01178 -3.07307 D7 0.53988 0.00171 0.00000 0.03162 0.05891 0.59879 D8 1.63045 -0.00015 0.00000 0.00559 0.00200 1.63245 D9 -0.29899 -0.00043 0.00000 -0.00449 -0.00450 -0.30349 D10 -2.95743 0.00124 0.00000 0.01522 0.04262 -2.91481 D11 0.00000 0.00000 0.00000 0.00920 0.00000 0.00000 D12 2.07916 0.00114 0.00000 0.01744 0.02396 2.10312 D13 -2.17021 0.00021 0.00000 0.01092 0.00106 -2.16914 D14 2.17021 -0.00021 0.00000 0.01006 -0.00106 2.16914 D15 -2.03381 0.00093 0.00000 0.01830 0.02289 -2.01092 D16 0.00000 0.00000 0.00000 0.01178 0.00000 0.00000 D17 -2.07916 -0.00114 0.00000 -0.00200 -0.02396 -2.10312 D18 0.00000 0.00000 0.00000 0.00624 0.00000 0.00000 D19 2.03381 -0.00093 0.00000 -0.00028 -0.02289 2.01092 D20 1.15542 -0.00032 0.00000 0.01082 -0.01828 1.13713 D21 -1.63045 0.00015 0.00000 0.00553 -0.00200 -1.63245 D22 -0.53988 -0.00171 0.00000 -0.01172 -0.05891 -0.59879 D23 2.95743 -0.00124 0.00000 -0.01700 -0.04262 2.91481 D24 3.08486 -0.00004 0.00000 0.00330 -0.01178 3.07307 D25 0.29899 0.00043 0.00000 -0.00199 0.00450 0.30349 D26 0.53988 0.00171 0.00000 0.01172 0.05891 0.59879 D27 -3.08486 0.00004 0.00000 -0.00330 0.01178 -3.07307 D28 -2.95743 0.00124 0.00000 0.01700 0.04262 -2.91481 D29 -0.29899 -0.00043 0.00000 0.00199 -0.00450 -0.30349 D30 1.15542 -0.00032 0.00000 -0.02199 -0.01828 1.13713 D31 -1.63045 0.00015 0.00000 -0.00559 -0.00200 -1.63245 D32 0.00000 0.00000 0.00000 -0.00920 0.00000 0.00000 D33 -2.07916 -0.00114 0.00000 -0.01744 -0.02396 -2.10312 D34 2.17021 -0.00021 0.00000 -0.01092 -0.00106 2.16914 D35 -2.17021 0.00021 0.00000 -0.01006 0.00106 -2.16914 D36 2.03381 -0.00093 0.00000 -0.01830 -0.02289 2.01092 D37 0.00000 0.00000 0.00000 -0.01178 0.00000 0.00000 D38 2.07916 0.00114 0.00000 0.00200 0.02396 2.10312 D39 0.00000 0.00000 0.00000 -0.00624 0.00000 0.00000 D40 -2.03381 0.00093 0.00000 0.00028 0.02289 -2.01092 D41 -1.15542 0.00032 0.00000 -0.01082 0.01828 -1.13713 D42 1.63045 -0.00015 0.00000 -0.00553 0.00200 1.63245 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.065525 0.001800 NO RMS Displacement 0.017396 0.001200 NO Predicted change in Energy=-6.270694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997050 0.431546 2.393662 2 6 0 -1.676485 0.843110 2.378656 3 6 0 -0.829838 0.464664 1.352268 4 6 0 -0.686070 -1.669630 1.583587 5 6 0 -1.489735 -1.929264 2.679131 6 6 0 -2.853282 -1.702747 2.624981 7 1 0 -3.622046 0.682188 3.229728 8 1 0 -1.232846 1.149934 3.311657 9 1 0 -1.022789 -1.968444 3.649632 10 1 0 -3.380250 -1.868265 1.690756 11 1 0 -3.451483 -1.849883 3.504158 12 1 0 -3.527832 0.322642 1.453301 13 1 0 0.206907 0.740699 1.389831 14 1 0 -1.229713 0.357760 0.349004 15 1 0 -1.082131 -1.833147 0.586459 16 1 0 0.377470 -1.791373 1.664262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383294 0.000000 3 C 2.404663 1.383294 0.000000 4 C 3.226731 2.815478 2.151601 0.000000 5 C 2.815478 2.794856 2.815478 1.383294 0.000000 6 C 2.151601 2.815478 3.226731 2.404663 1.383294 7 H 1.073521 2.129654 3.371734 4.106188 3.416078 8 H 2.114524 1.077705 2.114524 3.351884 3.153972 9 H 3.351884 3.153972 3.351884 2.114524 1.077705 10 H 2.435170 3.275298 3.473000 2.703618 2.134164 11 H 2.577718 3.416078 4.106188 3.371734 2.129654 12 H 1.085296 2.134164 2.703618 3.473000 3.275298 13 H 3.371734 2.129654 1.073521 2.577718 3.416078 14 H 2.703618 2.134164 1.085296 2.435170 3.275298 15 H 3.473000 3.275298 2.435170 1.085296 2.134164 16 H 4.106188 3.416078 2.577718 1.073521 2.129654 6 7 8 9 10 6 C 0.000000 7 H 2.577718 0.000000 8 H 3.351884 2.435934 0.000000 9 H 2.114524 3.736082 3.143665 0.000000 10 H 1.085296 2.988597 4.043290 3.066734 0.000000 11 H 1.073521 2.552604 3.736082 2.435934 1.814894 12 H 2.435170 1.814894 3.066734 4.043290 2.208674 13 H 4.106188 4.248473 2.435934 3.736082 4.445778 14 H 3.473000 3.758600 3.066734 4.043290 3.373469 15 H 2.703618 4.445778 4.043290 3.066734 2.549913 16 H 3.371734 4.956340 3.736082 2.435934 3.758600 11 12 13 14 15 11 H 0.000000 12 H 2.988597 0.000000 13 H 4.956340 3.758600 0.000000 14 H 4.445778 2.549913 1.814894 0.000000 15 H 3.758600 3.373469 2.988597 2.208674 0.000000 16 H 4.248473 4.445778 2.552604 2.988597 1.814894 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 1.202332 1.075800 0.180384 2 6 0 0.000000 1.397428 -0.423320 3 6 0 -1.202332 1.075800 0.180384 4 6 0 -1.202332 -1.075800 0.180384 5 6 0 0.000000 -1.397428 -0.423320 6 6 0 1.202332 -1.075800 0.180384 7 1 0 2.124236 1.276302 -0.331805 8 1 0 0.000000 1.571833 -1.486819 9 1 0 0.000000 -1.571833 -1.486819 10 1 0 1.274956 -1.104337 1.262871 11 1 0 2.124236 -1.276302 -0.331805 12 1 0 1.274956 1.104337 1.262871 13 1 0 -2.124236 1.276302 -0.331805 14 1 0 -1.274956 1.104337 1.262871 15 1 0 -1.274956 -1.104337 1.262871 16 1 0 -2.124236 -1.276302 -0.331805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399829 3.7141662 2.3724969 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 228.2450754297 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) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (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) = -231.602268529 A.U. after 9 cycles Convg = 0.7947D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003221882 -0.000649419 -0.003958078 2 6 -0.001983718 -0.003582637 -0.004242186 3 6 -0.001061499 -0.000616406 -0.004996190 4 6 -0.001061951 -0.000609704 -0.004996917 5 6 -0.002379981 0.002300039 -0.004879762 6 6 -0.003222334 -0.000642717 -0.003958805 7 1 -0.000320583 0.000114450 0.000304539 8 1 -0.000589614 -0.000478808 -0.001242254 9 1 -0.000629973 0.000120342 -0.001307191 10 1 0.004757292 0.001305744 0.006607282 11 1 -0.000306924 -0.000088325 0.000326516 12 1 0.004792975 0.000776014 0.006664695 13 1 0.000435096 0.000125998 -0.000058582 14 1 0.002190012 0.000736238 0.007915476 15 1 0.002154329 0.001265968 0.007858063 16 1 0.000448756 -0.000076778 -0.000036605 ------------------------------------------------------------------- Cartesian Forces: Max 0.007915476 RMS 0.003070200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008196613 RMS 0.001998356 Search for a saddle point. Step number 28 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.20696 -0.04072 -0.02095 0.01287 0.01634 Eigenvalues --- 0.01668 0.02237 0.02433 0.02553 0.02770 Eigenvalues --- 0.02932 0.03096 0.03144 0.03157 0.04138 Eigenvalues --- 0.05606 0.05666 0.05836 0.06082 0.06928 Eigenvalues --- 0.07009 0.07079 0.09211 0.12182 0.12713 Eigenvalues --- 0.12915 0.19039 0.27552 0.29763 0.35851 Eigenvalues --- 0.37409 0.38054 0.38199 0.38234 0.38457 Eigenvalues --- 0.38739 0.38833 0.38878 0.38931 0.40763 Eigenvalues --- 0.42800 0.480931000.000001000.000001000.00000 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 0.22728 -0.00194 -0.00356 -0.22728 0.00000 R6 R7 R8 R9 R10 1 0.57150 0.00194 0.00356 -0.22728 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22728 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57150 -0.03375 -0.02859 0.00508 0.00000 A5 A6 A7 A8 A9 1 -0.00549 0.00549 -0.09161 0.03375 0.02859 A10 A11 A12 A13 A14 1 -0.00196 -0.01743 -0.00508 -0.09161 -0.01743 A15 A16 A17 A18 A19 1 -0.00196 0.02859 0.03375 -0.00508 0.00000 A20 A21 A22 A23 A24 1 0.00549 -0.00549 -0.02859 -0.03375 0.00508 A25 A26 A27 A28 A29 1 0.09161 0.00196 0.01743 0.09161 0.01743 A30 D1 D2 D3 D4 1 0.00196 0.09796 0.09682 -0.01940 -0.02053 D5 D6 D7 D8 D9 1 0.04729 0.09796 -0.01940 0.04616 0.09683 D10 D11 D12 D13 D14 1 -0.02053 0.00000 0.00900 -0.00032 0.00032 D15 D16 D17 D18 D19 1 0.00932 0.00000 -0.00900 0.00000 -0.00932 D20 D21 D22 D23 D24 1 -0.04729 -0.04616 0.01940 0.02053 -0.09796 D25 D26 D27 D28 D29 1 -0.09682 0.01940 -0.09796 0.02053 -0.09683 D30 D31 D32 D33 D34 1 0.04729 0.04616 0.00000 0.00900 -0.00032 D35 D36 D37 D38 D39 1 0.00032 0.00932 0.00000 -0.00900 0.00000 D40 D41 D42 1 -0.00932 -0.04729 -0.04616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 0.22728 0.00000 -0.20696 2 R2 0.00416 -0.00194 0.00000 -0.04072 3 R3 0.00346 -0.00356 0.00000 -0.02095 4 R4 -0.06469 -0.22728 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00043 0.01634 6 R6 0.57892 0.57150 0.00000 0.01668 7 R7 -0.00416 0.00194 0.00000 0.02237 8 R8 -0.00346 0.00356 0.00000 0.02433 9 R9 -0.06469 -0.22728 0.00000 0.02553 10 R10 -0.00346 0.00356 0.00000 0.02770 11 R11 -0.00416 0.00194 0.00000 0.02932 12 R12 0.06469 0.22728 0.00000 0.03096 13 R13 0.00000 0.00000 -0.00016 0.03144 14 R14 0.00346 -0.00356 0.00000 0.03157 15 R15 0.00416 -0.00194 -0.00053 0.04138 16 R16 -0.57892 -0.57150 -0.00082 0.05606 17 A1 -0.04555 -0.03375 0.00000 0.05666 18 A2 -0.02059 -0.02859 0.00000 0.05836 19 A3 -0.01811 0.00508 0.00000 0.06082 20 A4 0.00000 0.00000 0.00000 0.06928 21 A5 -0.01013 -0.00549 0.00000 0.07009 22 A6 0.01013 0.00549 -0.00083 0.07079 23 A7 -0.10794 -0.09161 0.00142 0.09211 24 A8 0.04555 0.03375 0.00000 0.12182 25 A9 0.02059 0.02859 0.00000 0.12713 26 A10 -0.04562 -0.00196 0.00000 0.12915 27 A11 -0.00915 -0.01743 -0.00651 0.19039 28 A12 0.01811 -0.00508 -0.00054 0.27552 29 A13 -0.10794 -0.09161 0.00000 0.29763 30 A14 -0.00915 -0.01743 0.00000 0.35851 31 A15 -0.04562 -0.00196 0.00000 0.37409 32 A16 0.02059 0.02859 0.00000 0.38054 33 A17 0.04555 0.03375 0.00000 0.38199 34 A18 0.01811 -0.00508 0.00000 0.38234 35 A19 0.00000 0.00000 -0.01254 0.38457 36 A20 0.01013 0.00549 0.00000 0.38739 37 A21 -0.01013 -0.00549 -0.00547 0.38833 38 A22 -0.02059 -0.02859 0.00000 0.38878 39 A23 -0.04555 -0.03375 0.00000 0.38931 40 A24 -0.01811 0.00508 0.00000 0.40763 41 A25 0.10794 0.09161 -0.00918 0.42800 42 A26 0.04562 0.00196 -0.00577 0.48093 43 A27 0.00915 0.01743 0.000001000.00000 44 A28 0.10794 0.09161 0.000001000.00000 45 A29 0.00915 0.01743 0.000001000.00000 46 A30 0.04562 0.00196 0.000001000.00000 47 D1 0.16657 0.09796 0.000001000.00000 48 D2 0.16448 0.09682 0.000001000.00000 49 D3 -0.01366 -0.01940 0.000001000.00000 50 D4 -0.01575 -0.02053 0.000001000.00000 51 D5 0.05572 0.04729 0.000001000.00000 52 D6 0.16657 0.09796 0.000001000.00000 53 D7 -0.01366 -0.01940 0.000001000.00000 54 D8 0.05363 0.04616 0.000001000.00000 55 D9 0.16448 0.09683 0.000001000.00000 56 D10 -0.01575 -0.02053 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00029 0.00900 0.000001000.00000 59 D13 0.01140 -0.00032 0.000001000.00000 60 D14 -0.01140 0.00032 0.000001000.00000 61 D15 -0.01111 0.00932 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00029 -0.00900 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01111 -0.00932 0.000001000.00000 66 D20 -0.05572 -0.04729 0.000001000.00000 67 D21 -0.05363 -0.04616 0.000001000.00000 68 D22 0.01366 0.01940 0.000001000.00000 69 D23 0.01575 0.02053 0.000001000.00000 70 D24 -0.16657 -0.09796 0.000001000.00000 71 D25 -0.16448 -0.09682 0.000001000.00000 72 D26 0.01366 0.01940 0.000001000.00000 73 D27 -0.16657 -0.09796 0.000001000.00000 74 D28 0.01575 0.02053 0.000001000.00000 75 D29 -0.16448 -0.09683 0.000001000.00000 76 D30 0.05572 0.04729 0.000001000.00000 77 D31 0.05363 0.04616 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00029 0.00900 0.000001000.00000 80 D34 0.01140 -0.00032 0.000001000.00000 81 D35 -0.01140 0.00032 0.000001000.00000 82 D36 -0.01111 0.00932 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00029 -0.00900 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01111 -0.00932 0.000001000.00000 87 D41 -0.05572 -0.04729 0.000001000.00000 88 D42 -0.05363 -0.04616 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.07194162D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764578 RMS(Int)= 0.00002679 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00165 0.00000 -0.00450 -0.00448 2.60957 R2 2.02866 0.00045 0.00000 0.00070 0.00070 2.02936 R3 2.05091 -0.00820 0.00000 -0.01843 -0.02272 2.02819 R4 2.61405 -0.00165 0.00000 -0.00450 -0.00448 2.60957 R5 2.03657 -0.00145 0.00000 -0.00274 -0.00274 2.03383 R6 4.06594 -0.00180 0.00000 -0.01340 -0.01173 4.05421 R7 2.02866 0.00045 0.00000 0.00070 0.00070 2.02936 R8 2.05091 -0.00820 0.00000 -0.01843 -0.02272 2.02819 R9 2.61405 -0.00165 0.00000 -0.00238 -0.00448 2.60957 R10 2.05091 -0.00820 0.00000 -0.01862 -0.02272 2.02819 R11 2.02866 0.00045 0.00000 0.00076 0.00070 2.02936 R12 2.61405 -0.00165 0.00000 -0.00238 -0.00448 2.60957 R13 2.03657 -0.00145 0.00000 -0.00189 -0.00274 2.03383 R14 2.05091 -0.00820 0.00000 -0.01862 -0.02272 2.02819 R15 2.02866 0.00045 0.00000 0.00076 0.00070 2.02936 R16 4.06594 -0.00180 0.00000 -0.01340 -0.01173 4.05421 A1 2.08837 0.00047 0.00000 0.00170 0.00171 2.09008 A2 2.07984 -0.00054 0.00000 -0.00374 -0.00476 2.07508 A3 1.99709 0.00020 0.00000 0.00306 0.00594 2.00303 A4 2.10708 0.00411 0.00000 0.01726 0.01726 2.12435 A5 2.05816 -0.00197 0.00000 -0.00804 -0.00804 2.05012 A6 2.05816 -0.00197 0.00000 -0.00804 -0.00804 2.05012 A7 1.80545 -0.00098 0.00000 -0.00536 -0.00440 1.80105 A8 2.08837 0.00047 0.00000 0.00170 0.00171 2.09008 A9 2.07984 -0.00054 0.00000 -0.00374 -0.00476 2.07508 A10 1.75867 0.00048 0.00000 0.00198 0.00195 1.76062 A11 1.59709 0.00026 0.00000 0.00166 -0.00310 1.59399 A12 1.99709 0.00020 0.00000 0.00306 0.00594 2.00303 A13 1.80545 -0.00098 0.00000 0.00040 -0.00440 1.80105 A14 1.59709 0.00026 0.00000 -0.00333 -0.00310 1.59399 A15 1.75867 0.00048 0.00000 0.00176 0.00195 1.76062 A16 2.07984 -0.00054 0.00000 -0.00283 -0.00476 2.07508 A17 2.08837 0.00047 0.00000 0.00021 0.00171 2.09008 A18 1.99709 0.00020 0.00000 0.00318 0.00594 2.00303 A19 2.10708 0.00411 0.00000 0.01076 0.01726 2.12435 A20 2.05816 -0.00197 0.00000 -0.00551 -0.00804 2.05012 A21 2.05816 -0.00197 0.00000 -0.00551 -0.00804 2.05012 A22 2.07984 -0.00054 0.00000 -0.00283 -0.00476 2.07508 A23 2.08837 0.00047 0.00000 0.00021 0.00171 2.09008 A24 1.99709 0.00020 0.00000 0.00318 0.00594 2.00303 A25 1.80545 -0.00098 0.00000 -0.00536 -0.00440 1.80105 A26 1.75867 0.00048 0.00000 0.00198 0.00195 1.76062 A27 1.59709 0.00026 0.00000 0.00166 -0.00310 1.59399 A28 1.80545 -0.00098 0.00000 0.00040 -0.00440 1.80105 A29 1.59709 0.00026 0.00000 -0.00333 -0.00310 1.59399 A30 1.75867 0.00048 0.00000 0.00176 0.00195 1.76062 D1 3.07307 -0.00007 0.00000 -0.00013 -0.00012 3.07295 D2 0.30349 -0.00015 0.00000 -0.00180 -0.00179 0.30170 D3 -0.59879 0.00025 0.00000 0.00288 0.00765 -0.59115 D4 2.91481 0.00018 0.00000 0.00121 0.00597 2.92079 D5 -1.13713 0.00021 0.00000 -0.00035 0.00026 -1.13687 D6 -3.07307 0.00007 0.00000 0.00013 0.00012 -3.07295 D7 0.59879 -0.00025 0.00000 -0.00288 -0.00765 0.59115 D8 1.63245 0.00028 0.00000 0.00131 0.00193 1.63438 D9 -0.30349 0.00015 0.00000 0.00180 0.00179 -0.30170 D10 -2.91481 -0.00018 0.00000 -0.00121 -0.00597 -2.92079 D11 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D12 2.10312 -0.00066 0.00000 -0.00541 -0.00659 2.09654 D13 -2.16914 -0.00033 0.00000 -0.00268 -0.00096 -2.17010 D14 2.16914 0.00033 0.00000 -0.00096 0.00096 2.17010 D15 -2.01092 -0.00032 0.00000 -0.00482 -0.00563 -2.01655 D16 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D17 -2.10312 0.00066 0.00000 0.00278 0.00659 -2.09654 D18 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 D19 2.01092 0.00032 0.00000 0.00165 0.00563 2.01655 D20 1.13713 -0.00021 0.00000 -0.00528 -0.00026 1.13687 D21 -1.63245 -0.00028 0.00000 -0.00322 -0.00193 -1.63438 D22 -0.59879 0.00025 0.00000 -0.00060 0.00765 -0.59115 D23 2.91481 0.00018 0.00000 0.00147 0.00597 2.92079 D24 3.07307 -0.00007 0.00000 -0.00271 -0.00012 3.07295 D25 0.30349 -0.00015 0.00000 -0.00065 -0.00179 0.30170 D26 0.59879 -0.00025 0.00000 0.00060 -0.00765 0.59115 D27 -3.07307 0.00007 0.00000 0.00271 0.00012 -3.07295 D28 -2.91481 -0.00018 0.00000 -0.00147 -0.00597 -2.92079 D29 -0.30349 0.00015 0.00000 0.00065 0.00179 -0.30170 D30 1.13713 -0.00021 0.00000 0.00035 -0.00026 1.13687 D31 -1.63245 -0.00028 0.00000 -0.00131 -0.00193 -1.63438 D32 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 D33 -2.10312 0.00066 0.00000 0.00541 0.00659 -2.09654 D34 2.16914 0.00033 0.00000 0.00268 0.00096 2.17010 D35 -2.16914 -0.00033 0.00000 0.00096 -0.00096 -2.17010 D36 2.01092 0.00032 0.00000 0.00482 0.00563 2.01655 D37 0.00000 0.00000 0.00000 0.00208 0.00000 0.00000 D38 2.10312 -0.00066 0.00000 -0.00278 -0.00659 2.09654 D39 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D40 -2.01092 -0.00032 0.00000 -0.00165 -0.00563 -2.01655 D41 -1.13713 0.00021 0.00000 0.00528 0.00026 -1.13687 D42 1.63245 0.00028 0.00000 0.00322 0.00193 1.63438 Item Value Threshold Converged? Maximum Force 0.008197 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.024993 0.001800 NO RMS Displacement 0.008766 0.001200 NO Predicted change in Energy=-5.048182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001368 0.428090 2.393315 2 6 0 -1.681089 0.832081 2.368723 3 6 0 -0.827327 0.461312 1.348640 4 6 0 -0.683973 -1.666826 1.579291 5 6 0 -1.495618 -1.921317 2.667141 6 6 0 -2.858015 -1.700048 2.623966 7 1 0 -3.620719 0.681660 3.233165 8 1 0 -1.237800 1.136733 3.300928 9 1 0 -1.029294 -1.958612 3.636407 10 1 0 -3.380431 -1.860445 1.700242 11 1 0 -3.450288 -1.848463 3.507385 12 1 0 -3.527111 0.317072 1.464238 13 1 0 0.208775 0.740179 1.393008 14 1 0 -1.221488 0.352304 0.356335 15 1 0 -1.074808 -1.825212 0.592338 16 1 0 0.379207 -1.789944 1.667228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380924 0.000000 3 C 2.412241 1.380924 0.000000 4 C 3.228254 2.803922 2.145395 0.000000 5 C 2.803922 2.775726 2.803922 1.380924 0.000000 6 C 2.145395 2.803922 3.228254 2.412241 1.380924 7 H 1.073891 2.128862 3.376838 4.107939 3.407629 8 H 2.106208 1.076255 2.106208 3.336270 3.133660 9 H 3.336270 3.133660 3.336270 2.106208 1.076255 10 H 2.421039 3.253356 3.468792 2.706105 2.119227 11 H 2.573980 3.407629 4.107939 3.376838 2.128862 12 H 1.073273 2.119227 2.706105 3.468792 3.253356 13 H 3.376838 2.128862 1.073891 2.573980 3.407629 14 H 2.706105 2.119227 1.073273 2.421039 3.253356 15 H 3.468792 3.253356 2.421039 1.073273 2.119227 16 H 4.107939 3.407629 2.573980 1.073891 2.128862 6 7 8 9 10 6 C 0.000000 7 H 2.573980 0.000000 8 H 3.336270 2.426930 0.000000 9 H 2.106208 3.721441 3.120445 0.000000 10 H 1.073273 2.978236 4.016982 3.047330 0.000000 11 H 1.073891 2.550641 3.721441 2.426930 1.808532 12 H 2.421039 1.808532 3.047330 4.016982 2.195174 13 H 4.107939 4.249074 2.426930 3.721441 4.442977 14 H 3.468792 3.760444 3.047330 4.016982 3.370961 15 H 2.706105 4.442977 4.016982 3.047330 2.558240 16 H 3.376838 4.955845 3.721441 2.426930 3.760444 11 12 13 14 15 11 H 0.000000 12 H 2.978236 0.000000 13 H 4.955845 3.760444 0.000000 14 H 4.442977 2.558240 1.808532 0.000000 15 H 3.760444 3.370961 2.978236 2.195174 0.000000 16 H 4.249074 4.442977 2.550641 2.978236 1.808532 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 1.206120 1.072698 0.178975 2 6 0 0.000000 1.387863 -0.415074 3 6 0 -1.206120 1.072698 0.178975 4 6 0 -1.206120 -1.072698 0.178975 5 6 0 0.000000 -1.387863 -0.415074 6 6 0 1.206120 -1.072698 0.178975 7 1 0 2.124537 1.275320 -0.339385 8 1 0 0.000000 1.560223 -1.477437 9 1 0 0.000000 -1.560223 -1.477437 10 1 0 1.279120 -1.097587 1.249473 11 1 0 2.124537 -1.275320 -0.339385 12 1 0 1.279120 1.097587 1.249473 13 1 0 -2.124537 1.275320 -0.339385 14 1 0 -1.279120 1.097587 1.249473 15 1 0 -1.279120 -1.097587 1.249473 16 1 0 -2.124537 -1.275320 -0.339385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348614 3.7545349 2.3793847 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 228.8169738794 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) (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) = -231.602788759 A.U. after 9 cycles Convg = 0.3090D-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 0.000294054 -0.000577507 0.000709053 2 6 -0.000060619 0.000592066 -0.000107325 3 6 0.000384193 -0.000576130 0.000665739 4 6 0.000294824 0.000750593 0.000521946 5 6 0.000019950 -0.000604020 0.000022309 6 6 0.000204684 0.000749215 0.000565260 7 1 0.000072822 0.000146041 -0.000048325 8 1 0.000010812 0.000140611 0.000026972 9 1 0.000028968 -0.000128919 0.000056184 10 1 -0.000384372 -0.000228767 -0.000558945 11 1 0.000092226 -0.000142014 -0.000017105 12 1 -0.000403236 0.000051264 -0.000589295 13 1 -0.000086827 0.000143601 0.000028390 14 1 -0.000209459 0.000054225 -0.000682409 15 1 -0.000190596 -0.000225806 -0.000652059 16 1 -0.000067423 -0.000144454 0.000059610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750593 RMS 0.000371638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000702345 RMS 0.000175000 Search for a saddle point. Step number 29 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.20693 -0.04091 -0.02097 0.01287 0.01669 Eigenvalues --- 0.01704 0.02068 0.02238 0.02434 0.02556 Eigenvalues --- 0.02771 0.02933 0.03098 0.03159 0.04275 Eigenvalues --- 0.05566 0.05670 0.05836 0.06083 0.06939 Eigenvalues --- 0.07015 0.07104 0.08994 0.12225 0.12729 Eigenvalues --- 0.12925 0.18949 0.26744 0.29791 0.35851 Eigenvalues --- 0.37406 0.38054 0.38103 0.38199 0.38234 Eigenvalues --- 0.38738 0.38783 0.38878 0.38931 0.40755 Eigenvalues --- 0.41643 0.477621000.000001000.000001000.00000 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 0.22733 -0.00194 -0.00356 -0.22733 0.00000 R6 R7 R8 R9 R10 1 0.57158 0.00194 0.00356 -0.22733 0.00356 R11 R12 R13 R14 R15 1 0.00194 0.22733 0.00000 -0.00356 -0.00194 R16 A1 A2 A3 A4 1 -0.57158 -0.03377 -0.02809 0.00521 0.00000 A5 A6 A7 A8 A9 1 -0.00546 0.00546 -0.09206 0.03377 0.02809 A10 A11 A12 A13 A14 1 -0.00210 -0.01718 -0.00521 -0.09207 -0.01718 A15 A16 A17 A18 A19 1 -0.00210 0.02809 0.03377 -0.00521 0.00000 A20 A21 A22 A23 A24 1 0.00546 -0.00546 -0.02809 -0.03377 0.00521 A25 A26 A27 A28 A29 1 0.09207 0.00210 0.01718 0.09206 0.01718 A30 D1 D2 D3 D4 1 0.00210 0.09792 0.09682 -0.01957 -0.02067 D5 D6 D7 D8 D9 1 0.04657 0.09792 -0.01957 0.04547 0.09682 D10 D11 D12 D13 D14 1 -0.02067 0.00000 0.00934 -0.00010 0.00010 D15 D16 D17 D18 D19 1 0.00944 0.00000 -0.00934 0.00000 -0.00944 D20 D21 D22 D23 D24 1 -0.04657 -0.04547 0.01957 0.02067 -0.09792 D25 D26 D27 D28 D29 1 -0.09682 0.01957 -0.09792 0.02067 -0.09682 D30 D31 D32 D33 D34 1 0.04657 0.04547 0.00000 0.00934 -0.00010 D35 D36 D37 D38 D39 1 0.00010 0.00944 0.00000 -0.00934 0.00000 D40 D41 D42 1 -0.00944 -0.04657 -0.04547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.22733 0.00000 -0.20693 2 R2 0.00417 -0.00194 0.00000 -0.04091 3 R3 0.00346 -0.00356 0.00000 -0.02097 4 R4 -0.06465 -0.22733 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01669 6 R6 0.57928 0.57158 -0.00057 0.01704 7 R7 -0.00417 0.00194 -0.00002 0.02068 8 R8 -0.00346 0.00356 0.00000 0.02238 9 R9 -0.06465 -0.22733 0.00000 0.02434 10 R10 -0.00346 0.00356 0.00000 0.02556 11 R11 -0.00417 0.00194 0.00000 0.02771 12 R12 0.06465 0.22733 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03098 14 R14 0.00346 -0.00356 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00019 0.04275 16 R16 -0.57928 -0.57158 -0.00004 0.05566 17 A1 -0.04542 -0.03377 0.00000 0.05670 18 A2 -0.02000 -0.02809 0.00000 0.05836 19 A3 -0.01794 0.00521 0.00000 0.06083 20 A4 0.00000 0.00000 0.00000 0.06939 21 A5 -0.00999 -0.00546 0.00000 0.07015 22 A6 0.00999 0.00546 -0.00021 0.07104 23 A7 -0.10819 -0.09206 -0.00004 0.08994 24 A8 0.04542 0.03377 0.00000 0.12225 25 A9 0.02000 0.02809 0.00000 0.12729 26 A10 -0.04594 -0.00210 0.00000 0.12925 27 A11 -0.00894 -0.01718 0.00034 0.18949 28 A12 0.01794 -0.00521 0.00042 0.26744 29 A13 -0.10819 -0.09207 0.00000 0.29791 30 A14 -0.00894 -0.01718 0.00000 0.35851 31 A15 -0.04594 -0.00210 0.00000 0.37406 32 A16 0.02000 0.02809 0.00000 0.38054 33 A17 0.04542 0.03377 0.00132 0.38103 34 A18 0.01794 -0.00521 0.00000 0.38199 35 A19 0.00000 0.00000 0.00000 0.38234 36 A20 0.00999 0.00546 0.00000 0.38738 37 A21 -0.00999 -0.00546 0.00018 0.38783 38 A22 -0.02000 -0.02809 0.00000 0.38878 39 A23 -0.04542 -0.03377 0.00000 0.38931 40 A24 -0.01794 0.00521 0.00000 0.40755 41 A25 0.10819 0.09207 0.00032 0.41643 42 A26 0.04594 0.00210 0.00032 0.47762 43 A27 0.00894 0.01718 0.000001000.00000 44 A28 0.10819 0.09206 0.000001000.00000 45 A29 0.00894 0.01718 0.000001000.00000 46 A30 0.04594 0.00210 0.000001000.00000 47 D1 0.16646 0.09792 0.000001000.00000 48 D2 0.16445 0.09682 0.000001000.00000 49 D3 -0.01386 -0.01957 0.000001000.00000 50 D4 -0.01588 -0.02067 0.000001000.00000 51 D5 0.05473 0.04657 0.000001000.00000 52 D6 0.16646 0.09792 0.000001000.00000 53 D7 -0.01386 -0.01957 0.000001000.00000 54 D8 0.05272 0.04547 0.000001000.00000 55 D9 0.16445 0.09682 0.000001000.00000 56 D10 -0.01588 -0.02067 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00064 0.00934 0.000001000.00000 59 D13 0.01163 -0.00010 0.000001000.00000 60 D14 -0.01163 0.00010 0.000001000.00000 61 D15 -0.01099 0.00944 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00064 -0.00934 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01099 -0.00944 0.000001000.00000 66 D20 -0.05473 -0.04657 0.000001000.00000 67 D21 -0.05272 -0.04547 0.000001000.00000 68 D22 0.01386 0.01957 0.000001000.00000 69 D23 0.01588 0.02067 0.000001000.00000 70 D24 -0.16646 -0.09792 0.000001000.00000 71 D25 -0.16445 -0.09682 0.000001000.00000 72 D26 0.01386 0.01957 0.000001000.00000 73 D27 -0.16646 -0.09792 0.000001000.00000 74 D28 0.01588 0.02067 0.000001000.00000 75 D29 -0.16445 -0.09682 0.000001000.00000 76 D30 0.05473 0.04657 0.000001000.00000 77 D31 0.05272 0.04547 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00064 0.00934 0.000001000.00000 80 D34 0.01163 -0.00010 0.000001000.00000 81 D35 -0.01163 0.00010 0.000001000.00000 82 D36 -0.01099 0.00944 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00064 -0.00934 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01099 -0.00944 0.000001000.00000 87 D41 -0.05473 -0.04657 0.000001000.00000 88 D42 -0.05272 -0.04547 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.09116439D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143041 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60957 0.00014 0.00000 0.00105 0.00105 2.61062 R2 2.02936 -0.00005 0.00000 -0.00004 -0.00004 2.02932 R3 2.02819 0.00070 0.00000 0.00163 0.00383 2.03203 R4 2.60957 0.00014 0.00000 0.00105 0.00105 2.61062 R5 2.03383 0.00007 0.00000 0.00047 0.00047 2.03430 R6 4.05421 -0.00001 0.00000 -0.00316 -0.00402 4.05019 R7 2.02936 -0.00005 0.00000 -0.00004 -0.00004 2.02932 R8 2.02819 0.00070 0.00000 0.00163 0.00383 2.03203 R9 2.60957 0.00014 0.00000 -0.00001 0.00105 2.61062 R10 2.02819 0.00070 0.00000 0.00173 0.00383 2.03203 R11 2.02936 -0.00005 0.00000 -0.00008 -0.00004 2.02932 R12 2.60957 0.00014 0.00000 -0.00001 0.00105 2.61062 R13 2.03383 0.00007 0.00000 0.00004 0.00047 2.03430 R14 2.02819 0.00070 0.00000 0.00173 0.00383 2.03203 R15 2.02936 -0.00005 0.00000 -0.00008 -0.00004 2.02932 R16 4.05421 -0.00001 0.00000 -0.00316 -0.00402 4.05019 A1 2.09008 -0.00012 0.00000 -0.00129 -0.00129 2.08879 A2 2.07508 0.00002 0.00000 0.00015 0.00066 2.07575 A3 2.00303 0.00000 0.00000 -0.00017 -0.00166 2.00137 A4 2.12435 -0.00006 0.00000 -0.00204 -0.00204 2.12231 A5 2.05012 0.00001 0.00000 0.00067 0.00067 2.05079 A6 2.05012 0.00001 0.00000 0.00067 0.00067 2.05079 A7 1.80105 0.00010 0.00000 0.00264 0.00215 1.80321 A8 2.09008 -0.00012 0.00000 -0.00129 -0.00129 2.08879 A9 2.07508 0.00002 0.00000 0.00015 0.00066 2.07575 A10 1.76062 0.00015 0.00000 0.00129 0.00130 1.76192 A11 1.59399 -0.00006 0.00000 -0.00141 0.00104 1.59502 A12 2.00303 0.00000 0.00000 -0.00017 -0.00166 2.00137 A13 1.80105 0.00010 0.00000 -0.00030 0.00215 1.80321 A14 1.59399 -0.00006 0.00000 0.00115 0.00104 1.59502 A15 1.76062 0.00015 0.00000 0.00138 0.00130 1.76192 A16 2.07508 0.00002 0.00000 -0.00033 0.00066 2.07575 A17 2.09008 -0.00012 0.00000 -0.00051 -0.00129 2.08879 A18 2.00303 0.00000 0.00000 -0.00024 -0.00166 2.00137 A19 2.12435 -0.00006 0.00000 0.00131 -0.00204 2.12231 A20 2.05012 0.00001 0.00000 -0.00063 0.00067 2.05079 A21 2.05012 0.00001 0.00000 -0.00063 0.00067 2.05079 A22 2.07508 0.00002 0.00000 -0.00033 0.00066 2.07575 A23 2.09008 -0.00012 0.00000 -0.00051 -0.00129 2.08879 A24 2.00303 0.00000 0.00000 -0.00024 -0.00166 2.00137 A25 1.80105 0.00010 0.00000 0.00264 0.00215 1.80321 A26 1.76062 0.00015 0.00000 0.00129 0.00130 1.76192 A27 1.59399 -0.00006 0.00000 -0.00141 0.00104 1.59502 A28 1.80105 0.00010 0.00000 -0.00030 0.00215 1.80321 A29 1.59399 -0.00006 0.00000 0.00115 0.00104 1.59502 A30 1.76062 0.00015 0.00000 0.00138 0.00130 1.76192 D1 3.07295 0.00002 0.00000 -0.00086 -0.00086 3.07210 D2 0.30170 0.00010 0.00000 0.00110 0.00110 0.30280 D3 -0.59115 -0.00018 0.00000 -0.00365 -0.00611 -0.59726 D4 2.92079 -0.00010 0.00000 -0.00169 -0.00415 2.91663 D5 -1.13687 0.00019 0.00000 0.00370 0.00338 -1.13350 D6 -3.07295 -0.00002 0.00000 0.00086 0.00086 -3.07210 D7 0.59115 0.00018 0.00000 0.00365 0.00611 0.59726 D8 1.63438 0.00011 0.00000 0.00174 0.00142 1.63580 D9 -0.30170 -0.00010 0.00000 -0.00110 -0.00110 -0.30280 D10 -2.92079 0.00010 0.00000 0.00169 0.00415 -2.91663 D11 0.00000 0.00000 0.00000 0.00081 0.00000 0.00000 D12 2.09654 0.00002 0.00000 0.00074 0.00134 2.09788 D13 -2.17010 0.00003 0.00000 0.00092 0.00003 -2.17007 D14 2.17010 -0.00003 0.00000 0.00096 -0.00003 2.17007 D15 -2.01655 -0.00001 0.00000 0.00090 0.00131 -2.01523 D16 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 D17 -2.09654 -0.00002 0.00000 0.00062 -0.00134 -2.09788 D18 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D19 2.01655 0.00001 0.00000 0.00073 -0.00131 2.01523 D20 1.13687 -0.00019 0.00000 -0.00077 -0.00338 1.13350 D21 -1.63438 -0.00011 0.00000 -0.00075 -0.00142 -1.63580 D22 -0.59115 -0.00018 0.00000 -0.00185 -0.00611 -0.59726 D23 2.92079 -0.00010 0.00000 -0.00183 -0.00415 2.91663 D24 3.07295 0.00002 0.00000 0.00049 -0.00086 3.07210 D25 0.30170 0.00010 0.00000 0.00051 0.00110 0.30280 D26 0.59115 0.00018 0.00000 0.00185 0.00611 0.59726 D27 -3.07295 -0.00002 0.00000 -0.00049 0.00086 -3.07210 D28 -2.92079 0.00010 0.00000 0.00183 0.00415 -2.91663 D29 -0.30170 -0.00010 0.00000 -0.00051 -0.00110 -0.30280 D30 1.13687 -0.00019 0.00000 -0.00370 -0.00338 1.13350 D31 -1.63438 -0.00011 0.00000 -0.00174 -0.00142 -1.63580 D32 0.00000 0.00000 0.00000 -0.00081 0.00000 0.00000 D33 -2.09654 -0.00002 0.00000 -0.00074 -0.00134 -2.09788 D34 2.17010 -0.00003 0.00000 -0.00092 -0.00003 2.17007 D35 -2.17010 0.00003 0.00000 -0.00096 0.00003 -2.17007 D36 2.01655 0.00001 0.00000 -0.00090 -0.00131 2.01523 D37 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D38 2.09654 0.00002 0.00000 -0.00062 0.00134 2.09788 D39 0.00000 0.00000 0.00000 -0.00056 0.00000 0.00000 D40 -2.01655 -0.00001 0.00000 -0.00073 0.00131 -2.01523 D41 -1.13687 0.00019 0.00000 0.00077 0.00338 -1.13350 D42 1.63438 0.00011 0.00000 0.00075 0.00142 1.63580 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.008529 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-5.881401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000757 0.427143 2.394097 2 6 0 -1.680821 0.834141 2.369347 3 6 0 -0.827074 0.460359 1.349595 4 6 0 -0.683863 -1.665667 1.580017 5 6 0 -1.495087 -1.923142 2.668186 6 6 0 -2.857545 -1.698883 2.624520 7 1 0 -3.620117 0.682044 3.233509 8 1 0 -1.237764 1.141246 3.301146 9 1 0 -1.028663 -1.962929 3.637582 10 1 0 -3.382000 -1.860691 1.699837 11 1 0 -3.449645 -1.848681 3.507794 12 1 0 -3.528692 0.317016 1.463813 13 1 0 0.208658 0.740552 1.393698 14 1 0 -1.220831 0.352283 0.354834 15 1 0 -1.074138 -1.825425 0.590858 16 1 0 0.379130 -1.790173 1.667983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.411842 1.381481 0.000000 4 C 3.226542 2.804639 2.143266 0.000000 5 C 2.804639 2.779642 2.804639 1.381481 0.000000 6 C 2.143266 2.804639 3.226542 2.411842 1.381481 7 H 1.073869 2.128563 3.376295 4.106990 3.409154 8 H 2.107327 1.076505 2.107327 3.338840 3.139638 9 H 3.338840 3.139638 3.338840 2.107327 1.076505 10 H 2.421059 3.256435 3.469523 2.707828 2.121801 11 H 2.573168 3.409154 4.106990 3.376295 2.128563 12 H 1.075302 2.121801 2.707828 3.469523 3.256435 13 H 3.376295 2.128563 1.073869 2.573168 3.409154 14 H 2.707828 2.121801 1.075302 2.421059 3.256435 15 H 3.469523 3.256435 2.421059 1.075302 2.121801 16 H 4.106990 3.409154 2.573168 1.073869 2.128563 6 7 8 9 10 6 C 0.000000 7 H 2.573168 0.000000 8 H 3.338840 2.427148 0.000000 9 H 2.107327 3.724888 3.129348 0.000000 10 H 1.075302 2.978985 4.021638 3.050164 0.000000 11 H 1.073869 2.551247 3.724888 2.427148 1.809262 12 H 2.421059 1.809262 3.050164 4.021638 2.195367 13 H 4.106990 4.248275 2.427148 3.724888 4.444436 14 H 3.469523 3.761926 3.050164 4.021638 3.372971 15 H 2.707828 4.444436 4.021638 3.050164 2.560723 16 H 3.376295 4.955472 3.724888 2.427148 3.761926 11 12 13 14 15 11 H 0.000000 12 H 2.978985 0.000000 13 H 4.955472 3.761926 0.000000 14 H 4.444436 2.560723 1.809262 0.000000 15 H 3.761926 3.372971 2.978985 2.195367 0.000000 16 H 4.248275 4.444436 2.551247 2.978985 1.809262 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 1.205921 1.071633 0.178810 2 6 0 0.000000 1.389821 -0.415328 3 6 0 -1.205921 1.071633 0.178810 4 6 0 -1.205921 -1.071633 0.178810 5 6 0 0.000000 -1.389821 -0.415328 6 6 0 1.205921 -1.071633 0.178810 7 1 0 2.124138 1.275623 -0.339322 8 1 0 0.000000 1.564674 -1.477538 9 1 0 0.000000 -1.564674 -1.477538 10 1 0 1.280361 -1.097683 1.251215 11 1 0 2.124138 -1.275623 -0.339322 12 1 0 1.280361 1.097683 1.251215 13 1 0 -2.124138 1.275623 -0.339322 14 1 0 -1.280361 1.097683 1.251215 15 1 0 -1.280361 -1.097683 1.251215 16 1 0 -2.124138 -1.275623 -0.339322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347386 3.7524984 2.3789833 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 228.7544132624 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) = -231.602794488 A.U. after 8 cycles Convg = 0.6734D-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 -0.000326978 -0.000314430 -0.000283032 2 6 -0.000273173 -0.000180730 -0.000574240 3 6 -0.000008930 -0.000309570 -0.000435861 4 6 -0.000043626 0.000205500 -0.000491686 5 6 -0.000286442 0.000016246 -0.000595588 6 6 -0.000361674 0.000200640 -0.000338856 7 1 -0.000005056 0.000083070 0.000024289 8 1 -0.000071403 -0.000006467 -0.000148801 9 1 -0.000069485 -0.000034944 -0.000145715 10 1 0.000521325 0.000077395 0.000646939 11 1 0.000005653 -0.000075898 0.000041518 12 1 0.000517635 0.000132180 0.000641001 13 1 0.000020056 0.000083454 0.000012222 14 1 0.000173823 0.000126926 0.000806210 15 1 0.000177513 0.000072141 0.000812148 16 1 0.000030764 -0.000075514 0.000029452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812148 RMS 0.000319096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822232 RMS 0.000205635 Search for a saddle point. Step number 30 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.20691 -0.04085 -0.02097 0.01287 0.01548 Eigenvalues --- 0.01669 0.01773 0.02237 0.02434 0.02554 Eigenvalues --- 0.02770 0.02933 0.03097 0.03159 0.04463 Eigenvalues --- 0.05573 0.05667 0.05835 0.06082 0.06935 Eigenvalues --- 0.07010 0.07216 0.08832 0.12213 0.12721 Eigenvalues --- 0.12917 0.18720 0.25482 0.29782 0.35851 Eigenvalues --- 0.37406 0.38054 0.38199 0.38234 0.38308 Eigenvalues --- 0.38738 0.38787 0.38878 0.38931 0.40757 Eigenvalues --- 0.40971 0.476991000.000001000.000001000.00000 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 0.22730 -0.00194 -0.00355 -0.22730 0.00000 R6 R7 R8 R9 R10 1 0.57172 0.00194 0.00355 -0.22730 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22730 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57172 -0.03394 -0.02833 0.00507 0.00000 A5 A6 A7 A8 A9 1 -0.00541 0.00542 -0.09192 0.03394 0.02833 A10 A11 A12 A13 A14 1 -0.00225 -0.01718 -0.00507 -0.09192 -0.01718 A15 A16 A17 A18 A19 1 -0.00225 0.02833 0.03394 -0.00507 0.00000 A20 A21 A22 A23 A24 1 0.00541 -0.00542 -0.02833 -0.03394 0.00507 A25 A26 A27 A28 A29 1 0.09192 0.00225 0.01718 0.09192 0.01718 A30 D1 D2 D3 D4 1 0.00225 0.09780 0.09669 -0.01954 -0.02064 D5 D6 D7 D8 D9 1 0.04654 0.09780 -0.01954 0.04544 0.09669 D10 D11 D12 D13 D14 1 -0.02064 0.00000 0.00931 -0.00004 0.00004 D15 D16 D17 D18 D19 1 0.00935 0.00000 -0.00931 0.00000 -0.00935 D20 D21 D22 D23 D24 1 -0.04654 -0.04544 0.01954 0.02064 -0.09780 D25 D26 D27 D28 D29 1 -0.09669 0.01954 -0.09780 0.02064 -0.09669 D30 D31 D32 D33 D34 1 0.04654 0.04544 0.00000 0.00931 -0.00004 D35 D36 D37 D38 D39 1 0.00004 0.00935 0.00000 -0.00931 0.00000 D40 D41 D42 1 -0.00935 -0.04654 -0.04544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.22730 0.00000 -0.20691 2 R2 0.00417 -0.00194 0.00000 -0.04085 3 R3 0.00346 -0.00355 0.00000 -0.02097 4 R4 -0.06463 -0.22730 0.00000 0.01287 5 R5 0.00000 0.00000 -0.00028 0.01548 6 R6 0.57933 0.57172 0.00000 0.01669 7 R7 -0.00417 0.00194 0.00003 0.01773 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06463 -0.22730 0.00000 0.02434 10 R10 -0.00346 0.00355 0.00000 0.02554 11 R11 -0.00417 0.00194 0.00000 0.02770 12 R12 0.06463 0.22730 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03097 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00019 0.04463 16 R16 -0.57933 -0.57172 -0.00022 0.05573 17 A1 -0.04574 -0.03394 0.00000 0.05667 18 A2 -0.02031 -0.02833 0.00000 0.05835 19 A3 -0.01812 0.00507 0.00000 0.06082 20 A4 0.00000 0.00000 0.00000 0.06935 21 A5 -0.00994 -0.00541 0.00000 0.07010 22 A6 0.00994 0.00542 -0.00019 0.07216 23 A7 -0.10816 -0.09192 0.00016 0.08832 24 A8 0.04574 0.03394 0.00000 0.12213 25 A9 0.02031 0.02833 0.00000 0.12721 26 A10 -0.04603 -0.00225 0.00000 0.12917 27 A11 -0.00891 -0.01718 -0.00043 0.18720 28 A12 0.01812 -0.00507 0.00034 0.25482 29 A13 -0.10816 -0.09192 0.00000 0.29782 30 A14 -0.00891 -0.01718 0.00000 0.35851 31 A15 -0.04603 -0.00225 0.00000 0.37406 32 A16 0.02031 0.02833 0.00000 0.38054 33 A17 0.04574 0.03394 0.00000 0.38199 34 A18 0.01812 -0.00507 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00151 0.38308 36 A20 0.00994 0.00541 0.00000 0.38738 37 A21 -0.00994 -0.00542 -0.00031 0.38787 38 A22 -0.02031 -0.02833 0.00000 0.38878 39 A23 -0.04574 -0.03394 0.00000 0.38931 40 A24 -0.01812 0.00507 0.00000 0.40757 41 A25 0.10816 0.09192 -0.00076 0.40971 42 A26 0.04603 0.00225 -0.00050 0.47699 43 A27 0.00891 0.01718 0.000001000.00000 44 A28 0.10816 0.09192 0.000001000.00000 45 A29 0.00891 0.01718 0.000001000.00000 46 A30 0.04603 0.00225 0.000001000.00000 47 D1 0.16633 0.09780 0.000001000.00000 48 D2 0.16431 0.09669 0.000001000.00000 49 D3 -0.01384 -0.01954 0.000001000.00000 50 D4 -0.01586 -0.02064 0.000001000.00000 51 D5 0.05476 0.04654 0.000001000.00000 52 D6 0.16633 0.09780 0.000001000.00000 53 D7 -0.01384 -0.01954 0.000001000.00000 54 D8 0.05274 0.04544 0.000001000.00000 55 D9 0.16431 0.09669 0.000001000.00000 56 D10 -0.01586 -0.02064 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00064 0.00931 0.000001000.00000 59 D13 0.01174 -0.00004 0.000001000.00000 60 D14 -0.01174 0.00004 0.000001000.00000 61 D15 -0.01110 0.00935 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00064 -0.00931 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01110 -0.00935 0.000001000.00000 66 D20 -0.05476 -0.04654 0.000001000.00000 67 D21 -0.05274 -0.04544 0.000001000.00000 68 D22 0.01384 0.01954 0.000001000.00000 69 D23 0.01586 0.02064 0.000001000.00000 70 D24 -0.16633 -0.09780 0.000001000.00000 71 D25 -0.16431 -0.09669 0.000001000.00000 72 D26 0.01384 0.01954 0.000001000.00000 73 D27 -0.16633 -0.09780 0.000001000.00000 74 D28 0.01586 0.02064 0.000001000.00000 75 D29 -0.16431 -0.09669 0.000001000.00000 76 D30 0.05476 0.04654 0.000001000.00000 77 D31 0.05274 0.04544 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00064 0.00931 0.000001000.00000 80 D34 0.01174 -0.00004 0.000001000.00000 81 D35 -0.01174 0.00004 0.000001000.00000 82 D36 -0.01110 0.00935 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00064 -0.00931 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01110 -0.00935 0.000001000.00000 87 D41 -0.05476 -0.04654 0.000001000.00000 88 D42 -0.05274 -0.04544 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.08494601D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092996 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00019 0.00000 -0.00046 -0.00046 2.61017 R2 2.02932 0.00004 0.00000 0.00007 0.00007 2.02939 R3 2.03203 -0.00082 0.00000 -0.00188 -0.00267 2.02935 R4 2.61062 -0.00019 0.00000 -0.00046 -0.00046 2.61017 R5 2.03430 -0.00016 0.00000 -0.00030 -0.00030 2.03400 R6 4.05019 -0.00019 0.00000 -0.00270 -0.00239 4.04779 R7 2.02932 0.00004 0.00000 0.00007 0.00007 2.02939 R8 2.03203 -0.00082 0.00000 -0.00188 -0.00267 2.02935 R9 2.61062 -0.00019 0.00000 -0.00007 -0.00046 2.61017 R10 2.03203 -0.00082 0.00000 -0.00192 -0.00267 2.02935 R11 2.02932 0.00004 0.00000 0.00008 0.00007 2.02939 R12 2.61062 -0.00019 0.00000 -0.00007 -0.00046 2.61017 R13 2.03430 -0.00016 0.00000 -0.00015 -0.00030 2.03400 R14 2.03203 -0.00082 0.00000 -0.00192 -0.00267 2.02935 R15 2.02932 0.00004 0.00000 0.00008 0.00007 2.02939 R16 4.05019 -0.00019 0.00000 -0.00270 -0.00239 4.04779 A1 2.08879 0.00001 0.00000 -0.00011 -0.00011 2.08868 A2 2.07575 -0.00009 0.00000 -0.00082 -0.00100 2.07475 A3 2.00137 0.00005 0.00000 0.00043 0.00096 2.00234 A4 2.12231 0.00041 0.00000 0.00188 0.00188 2.12418 A5 2.05079 -0.00020 0.00000 -0.00091 -0.00091 2.04988 A6 2.05079 -0.00020 0.00000 -0.00091 -0.00091 2.04988 A7 1.80321 -0.00006 0.00000 -0.00026 -0.00009 1.80312 A8 2.08879 0.00001 0.00000 -0.00011 -0.00011 2.08868 A9 2.07575 -0.00009 0.00000 -0.00082 -0.00100 2.07475 A10 1.76192 0.00012 0.00000 0.00093 0.00092 1.76284 A11 1.59502 0.00001 0.00000 0.00034 -0.00053 1.59449 A12 2.00137 0.00005 0.00000 0.00043 0.00096 2.00234 A13 1.80321 -0.00006 0.00000 0.00080 -0.00009 1.80312 A14 1.59502 0.00001 0.00000 -0.00057 -0.00053 1.59449 A15 1.76192 0.00012 0.00000 0.00089 0.00092 1.76284 A16 2.07575 -0.00009 0.00000 -0.00064 -0.00100 2.07475 A17 2.08879 0.00001 0.00000 -0.00039 -0.00011 2.08868 A18 2.00137 0.00005 0.00000 0.00045 0.00096 2.00234 A19 2.12231 0.00041 0.00000 0.00067 0.00188 2.12418 A20 2.05079 -0.00020 0.00000 -0.00044 -0.00091 2.04988 A21 2.05079 -0.00020 0.00000 -0.00044 -0.00091 2.04988 A22 2.07575 -0.00009 0.00000 -0.00064 -0.00100 2.07475 A23 2.08879 0.00001 0.00000 -0.00039 -0.00011 2.08868 A24 2.00137 0.00005 0.00000 0.00045 0.00096 2.00234 A25 1.80321 -0.00006 0.00000 -0.00026 -0.00009 1.80312 A26 1.76192 0.00012 0.00000 0.00093 0.00092 1.76284 A27 1.59502 0.00001 0.00000 0.00034 -0.00053 1.59449 A28 1.80321 -0.00006 0.00000 0.00080 -0.00009 1.80312 A29 1.59502 0.00001 0.00000 -0.00057 -0.00053 1.59449 A30 1.76192 0.00012 0.00000 0.00089 0.00092 1.76284 D1 3.07210 0.00001 0.00000 0.00018 0.00018 3.07228 D2 0.30280 0.00003 0.00000 0.00022 0.00022 0.30302 D3 -0.59726 -0.00004 0.00000 -0.00072 0.00016 -0.59710 D4 2.91663 -0.00002 0.00000 -0.00068 0.00020 2.91683 D5 -1.13350 0.00010 0.00000 0.00074 0.00085 -1.13264 D6 -3.07210 -0.00001 0.00000 -0.00018 -0.00018 -3.07228 D7 0.59726 0.00004 0.00000 0.00072 -0.00016 0.59710 D8 1.63580 0.00008 0.00000 0.00070 0.00081 1.63661 D9 -0.30280 -0.00003 0.00000 -0.00022 -0.00022 -0.30302 D10 -2.91663 0.00002 0.00000 0.00068 -0.00020 -2.91683 D11 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 D12 2.09788 -0.00010 0.00000 -0.00099 -0.00121 2.09667 D13 -2.17007 -0.00004 0.00000 -0.00055 -0.00023 -2.17031 D14 2.17007 0.00004 0.00000 -0.00012 0.00023 2.17031 D15 -2.01523 -0.00006 0.00000 -0.00083 -0.00098 -2.01621 D16 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D17 -2.09788 0.00010 0.00000 0.00050 0.00121 -2.09667 D18 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D19 2.01523 0.00006 0.00000 0.00024 0.00098 2.01621 D20 1.13350 -0.00010 0.00000 -0.00178 -0.00085 1.13264 D21 -1.63580 -0.00008 0.00000 -0.00105 -0.00081 -1.63661 D22 -0.59726 -0.00004 0.00000 -0.00137 0.00016 -0.59710 D23 2.91663 -0.00002 0.00000 -0.00063 0.00020 2.91683 D24 3.07210 0.00001 0.00000 -0.00030 0.00018 3.07228 D25 0.30280 0.00003 0.00000 0.00043 0.00022 0.30302 D26 0.59726 0.00004 0.00000 0.00137 -0.00016 0.59710 D27 -3.07210 -0.00001 0.00000 0.00030 -0.00018 -3.07228 D28 -2.91663 0.00002 0.00000 0.00063 -0.00020 -2.91683 D29 -0.30280 -0.00003 0.00000 -0.00043 -0.00022 -0.30302 D30 1.13350 -0.00010 0.00000 -0.00074 -0.00085 1.13264 D31 -1.63580 -0.00008 0.00000 -0.00070 -0.00081 -1.63661 D32 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 D33 -2.09788 0.00010 0.00000 0.00099 0.00121 -2.09667 D34 2.17007 0.00004 0.00000 0.00055 0.00023 2.17031 D35 -2.17007 -0.00004 0.00000 0.00012 -0.00023 -2.17031 D36 2.01523 0.00006 0.00000 0.00083 0.00098 2.01621 D37 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 D38 2.09788 -0.00010 0.00000 -0.00050 -0.00121 2.09667 D39 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 D40 -2.01523 -0.00006 0.00000 -0.00024 -0.00098 -2.01621 D41 -1.13350 0.00010 0.00000 0.00178 0.00085 -1.13264 D42 1.63580 0.00008 0.00000 0.00105 0.00081 1.63661 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.003156 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-6.099155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001204 0.426477 2.394116 2 6 0 -1.681445 0.833145 2.368015 3 6 0 -0.826763 0.459705 1.349249 4 6 0 -0.683636 -1.665066 1.579536 5 6 0 -1.495819 -1.922545 2.666682 6 6 0 -2.858077 -1.698294 2.624403 7 1 0 -3.619863 0.682437 3.233771 8 1 0 -1.238529 1.140733 3.299537 9 1 0 -1.029467 -1.962876 3.635912 10 1 0 -3.381714 -1.859322 1.700765 11 1 0 -3.449344 -1.848972 3.508130 12 1 0 -3.528241 0.315926 1.465008 13 1 0 0.208694 0.740942 1.394065 14 1 0 -1.220153 0.351196 0.355921 15 1 0 -1.073626 -1.824052 0.591678 16 1 0 0.379213 -1.790468 1.668424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381240 0.000000 3 C 2.412684 1.381240 0.000000 4 C 3.226331 2.803280 2.142001 0.000000 5 C 2.803280 2.778036 2.803280 1.381240 0.000000 6 C 2.142001 2.803280 3.226331 2.412684 1.381240 7 H 1.073906 2.128311 3.376750 4.107151 3.408677 8 H 2.106412 1.076345 2.106412 3.337486 3.138530 9 H 3.337486 3.138530 3.337486 2.106412 1.076345 10 H 2.418760 3.253538 3.468317 2.707776 2.119809 11 H 2.572844 3.408677 4.107151 3.376750 2.128311 12 H 1.073886 2.119809 2.707776 3.468317 3.253538 13 H 3.376750 2.128311 1.073906 2.572844 3.408677 14 H 2.707776 2.119809 1.073886 2.418760 3.253538 15 H 3.468317 3.253538 2.418760 1.073886 2.119809 16 H 4.107151 3.408677 2.572844 1.073906 2.128311 6 7 8 9 10 6 C 0.000000 7 H 2.572844 0.000000 8 H 3.337486 2.425925 0.000000 9 H 2.106412 3.724185 3.128777 0.000000 10 H 1.073886 2.977811 4.018661 3.047718 0.000000 11 H 1.073906 2.551937 3.724185 2.425925 1.808660 12 H 2.418760 1.808660 3.047718 4.018661 2.192887 13 H 4.107151 4.248034 2.425925 3.724185 4.443699 14 H 3.468317 3.761695 3.047718 4.018661 3.371549 15 H 2.707776 4.443699 4.018661 3.047718 2.560974 16 H 3.376750 4.955620 3.724185 2.425925 3.761695 11 12 13 14 15 11 H 0.000000 12 H 2.977811 0.000000 13 H 4.955620 3.761695 0.000000 14 H 4.443699 2.560974 1.808660 0.000000 15 H 3.761695 3.371549 2.977811 2.192887 0.000000 16 H 4.248034 4.443699 2.551937 2.977811 1.808660 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 1.206342 1.071000 0.178573 2 6 0 0.000000 1.389018 -0.414240 3 6 0 -1.206342 1.071000 0.178573 4 6 0 -1.206342 -1.071000 0.178573 5 6 0 0.000000 -1.389018 -0.414240 6 6 0 1.206342 -1.071000 0.178573 7 1 0 2.124017 1.275969 -0.340210 8 1 0 0.000000 1.564388 -1.476202 9 1 0 0.000000 -1.564388 -1.476202 10 1 0 1.280487 -1.096444 1.249594 11 1 0 2.124017 -1.275969 -0.340210 12 1 0 1.280487 1.096444 1.249594 13 1 0 -2.124017 1.275969 -0.340210 14 1 0 -1.280487 1.096444 1.249594 15 1 0 -1.280487 -1.096444 1.249594 16 1 0 -2.124017 -1.275969 -0.340210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347193 3.7573895 2.3798780 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 228.8273601457 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) = -231.602800487 A.U. after 8 cycles Convg = 0.2186D-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 0.000133223 -0.000226543 0.000258251 2 6 -0.000017343 0.000236789 -0.000028562 3 6 0.000124019 -0.000226683 0.000262674 4 6 0.000089088 0.000291885 0.000206470 5 6 0.000014612 -0.000237591 0.000022852 6 6 0.000098291 0.000292026 0.000202048 7 1 0.000005372 0.000049568 -0.000022729 8 1 -0.000001630 0.000059498 -0.000001500 9 1 0.000006293 -0.000058127 0.000011248 10 1 -0.000141765 -0.000107265 -0.000195300 11 1 0.000012221 -0.000052116 -0.000011709 12 1 -0.000151912 0.000043379 -0.000211627 13 1 -0.000022328 0.000049145 -0.000009419 14 1 -0.000071405 0.000044609 -0.000250313 15 1 -0.000061257 -0.000106034 -0.000233986 16 1 -0.000015479 -0.000052539 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292026 RMS 0.000141090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253185 RMS 0.000064032 Search for a saddle point. Step number 31 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.20690 -0.04086 -0.02097 0.01287 0.01669 Eigenvalues --- 0.01716 0.01792 0.02237 0.02434 0.02554 Eigenvalues --- 0.02770 0.02933 0.03097 0.03159 0.04495 Eigenvalues --- 0.05576 0.05667 0.05835 0.06082 0.06935 Eigenvalues --- 0.07010 0.07388 0.08633 0.12216 0.12721 Eigenvalues --- 0.12916 0.18314 0.23368 0.29784 0.35851 Eigenvalues --- 0.37405 0.38053 0.38199 0.38234 0.38725 Eigenvalues --- 0.38738 0.38878 0.38931 0.39148 0.40009 Eigenvalues --- 0.40756 0.476081000.000001000.000001000.00000 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 0.22730 -0.00194 -0.00355 -0.22730 0.00000 R6 R7 R8 R9 R10 1 0.57176 0.00194 0.00355 -0.22730 0.00355 R11 R12 R13 R14 R15 1 0.00194 0.22730 0.00000 -0.00355 -0.00194 R16 A1 A2 A3 A4 1 -0.57176 -0.03401 -0.02830 0.00505 0.00000 A5 A6 A7 A8 A9 1 -0.00540 0.00540 -0.09195 0.03401 0.02830 A10 A11 A12 A13 A14 1 -0.00230 -0.01718 -0.00504 -0.09195 -0.01718 A15 A16 A17 A18 A19 1 -0.00230 0.02830 0.03401 -0.00505 0.00000 A20 A21 A22 A23 A24 1 0.00540 -0.00540 -0.02830 -0.03401 0.00504 A25 A26 A27 A28 A29 1 0.09195 0.00230 0.01718 0.09195 0.01718 A30 D1 D2 D3 D4 1 0.00230 0.09776 0.09666 -0.01954 -0.02063 D5 D6 D7 D8 D9 1 0.04643 0.09776 -0.01954 0.04534 0.09666 D10 D11 D12 D13 D14 1 -0.02063 0.00000 0.00937 0.00002 -0.00002 D15 D16 D17 D18 D19 1 0.00934 0.00000 -0.00937 0.00000 -0.00934 D20 D21 D22 D23 D24 1 -0.04643 -0.04533 0.01954 0.02063 -0.09776 D25 D26 D27 D28 D29 1 -0.09666 0.01954 -0.09776 0.02063 -0.09666 D30 D31 D32 D33 D34 1 0.04643 0.04533 0.00000 0.00937 0.00002 D35 D36 D37 D38 D39 1 -0.00002 0.00934 0.00000 -0.00937 0.00000 D40 D41 D42 1 -0.00934 -0.04643 -0.04534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.22730 0.00000 -0.20690 2 R2 0.00417 -0.00194 0.00000 -0.04086 3 R3 0.00346 -0.00355 0.00000 -0.02097 4 R4 -0.06462 -0.22730 0.00000 0.01287 5 R5 0.00000 0.00000 0.00000 0.01669 6 R6 0.57940 0.57176 -0.00010 0.01716 7 R7 -0.00417 0.00194 -0.00021 0.01792 8 R8 -0.00346 0.00355 0.00000 0.02237 9 R9 -0.06462 -0.22730 0.00000 0.02434 10 R10 -0.00346 0.00355 0.00000 0.02554 11 R11 -0.00417 0.00194 0.00000 0.02770 12 R12 0.06462 0.22730 0.00000 0.02933 13 R13 0.00000 0.00000 0.00000 0.03097 14 R14 0.00346 -0.00355 0.00000 0.03159 15 R15 0.00417 -0.00194 -0.00005 0.04495 16 R16 -0.57940 -0.57176 -0.00001 0.05576 17 A1 -0.04583 -0.03401 0.00000 0.05667 18 A2 -0.02028 -0.02830 0.00000 0.05835 19 A3 -0.01815 0.00505 0.00000 0.06082 20 A4 0.00000 0.00000 0.00000 0.06935 21 A5 -0.00992 -0.00540 0.00000 0.07010 22 A6 0.00992 0.00540 -0.00002 0.07388 23 A7 -0.10819 -0.09195 -0.00002 0.08633 24 A8 0.04583 0.03401 0.00000 0.12216 25 A9 0.02028 0.02830 0.00000 0.12721 26 A10 -0.04610 -0.00230 0.00000 0.12916 27 A11 -0.00892 -0.01718 0.00015 0.18314 28 A12 0.01815 -0.00504 0.00002 0.23368 29 A13 -0.10819 -0.09195 0.00000 0.29784 30 A14 -0.00892 -0.01718 0.00000 0.35851 31 A15 -0.04610 -0.00230 0.00000 0.37405 32 A16 0.02027 0.02830 0.00000 0.38053 33 A17 0.04583 0.03401 0.00000 0.38199 34 A18 0.01815 -0.00505 0.00000 0.38234 35 A19 0.00000 0.00000 -0.00016 0.38725 36 A20 0.00992 0.00540 0.00000 0.38738 37 A21 -0.00992 -0.00540 0.00000 0.38878 38 A22 -0.02027 -0.02830 0.00000 0.38931 39 A23 -0.04583 -0.03401 0.00049 0.39148 40 A24 -0.01815 0.00504 -0.00002 0.40009 41 A25 0.10819 0.09195 0.00000 0.40756 42 A26 0.04610 0.00230 0.00012 0.47608 43 A27 0.00892 0.01718 0.000001000.00000 44 A28 0.10819 0.09195 0.000001000.00000 45 A29 0.00892 0.01718 0.000001000.00000 46 A30 0.04610 0.00230 0.000001000.00000 47 D1 0.16628 0.09776 0.000001000.00000 48 D2 0.16427 0.09666 0.000001000.00000 49 D3 -0.01384 -0.01954 0.000001000.00000 50 D4 -0.01585 -0.02063 0.000001000.00000 51 D5 0.05464 0.04643 0.000001000.00000 52 D6 0.16628 0.09776 0.000001000.00000 53 D7 -0.01384 -0.01954 0.000001000.00000 54 D8 0.05262 0.04534 0.000001000.00000 55 D9 0.16427 0.09666 0.000001000.00000 56 D10 -0.01585 -0.02063 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00072 0.00937 0.000001000.00000 59 D13 0.01182 0.00002 0.000001000.00000 60 D14 -0.01182 -0.00002 0.000001000.00000 61 D15 -0.01111 0.00934 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00072 -0.00937 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01111 -0.00934 0.000001000.00000 66 D20 -0.05464 -0.04643 0.000001000.00000 67 D21 -0.05262 -0.04533 0.000001000.00000 68 D22 0.01384 0.01954 0.000001000.00000 69 D23 0.01585 0.02063 0.000001000.00000 70 D24 -0.16628 -0.09776 0.000001000.00000 71 D25 -0.16427 -0.09666 0.000001000.00000 72 D26 0.01384 0.01954 0.000001000.00000 73 D27 -0.16628 -0.09776 0.000001000.00000 74 D28 0.01585 0.02063 0.000001000.00000 75 D29 -0.16427 -0.09666 0.000001000.00000 76 D30 0.05464 0.04643 0.000001000.00000 77 D31 0.05262 0.04533 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00072 0.00937 0.000001000.00000 80 D34 0.01182 0.00002 0.000001000.00000 81 D35 -0.01182 -0.00002 0.000001000.00000 82 D36 -0.01111 0.00934 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00072 -0.00937 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01111 -0.00934 0.000001000.00000 87 D41 -0.05464 -0.04643 0.000001000.00000 88 D42 -0.05262 -0.04534 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.08617001D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039069 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00006 0.00000 0.00012 0.00012 2.61029 R2 2.02939 -0.00001 0.00000 0.00000 0.00000 2.02939 R3 2.02935 0.00025 0.00000 0.00059 0.00031 2.02966 R4 2.61017 0.00006 0.00000 0.00012 0.00012 2.61029 R5 2.03400 0.00002 0.00000 0.00002 0.00002 2.03401 R6 4.04779 0.00002 0.00000 -0.00091 -0.00080 4.04700 R7 2.02939 -0.00001 0.00000 0.00000 0.00000 2.02939 R8 2.02935 0.00025 0.00000 0.00059 0.00031 2.02966 R9 2.61017 0.00006 0.00000 0.00026 0.00012 2.61029 R10 2.02935 0.00025 0.00000 0.00058 0.00031 2.02966 R11 2.02939 -0.00001 0.00000 0.00000 0.00000 2.02939 R12 2.61017 0.00006 0.00000 0.00026 0.00012 2.61029 R13 2.03400 0.00002 0.00000 0.00008 0.00002 2.03401 R14 2.02935 0.00025 0.00000 0.00058 0.00031 2.02966 R15 2.02939 -0.00001 0.00000 0.00000 0.00000 2.02939 R16 4.04779 0.00002 0.00000 -0.00091 -0.00080 4.04700 A1 2.08868 -0.00003 0.00000 -0.00018 -0.00018 2.08850 A2 2.07475 0.00000 0.00000 -0.00016 -0.00023 2.07452 A3 2.00234 -0.00001 0.00000 -0.00019 0.00000 2.00234 A4 2.12418 -0.00005 0.00000 -0.00002 -0.00002 2.12417 A5 2.04988 0.00002 0.00000 -0.00002 -0.00002 2.04986 A6 2.04988 0.00002 0.00000 -0.00002 -0.00002 2.04986 A7 1.80312 0.00004 0.00000 0.00026 0.00032 1.80345 A8 2.08868 -0.00003 0.00000 -0.00018 -0.00018 2.08850 A9 2.07475 0.00000 0.00000 -0.00016 -0.00023 2.07452 A10 1.76284 0.00005 0.00000 0.00047 0.00047 1.76331 A11 1.59449 -0.00001 0.00000 0.00031 -0.00001 1.59448 A12 2.00234 -0.00001 0.00000 -0.00019 0.00000 2.00234 A13 1.80312 0.00004 0.00000 0.00064 0.00032 1.80345 A14 1.59449 -0.00001 0.00000 -0.00002 -0.00001 1.59448 A15 1.76284 0.00005 0.00000 0.00046 0.00047 1.76331 A16 2.07475 0.00000 0.00000 -0.00010 -0.00023 2.07452 A17 2.08868 -0.00003 0.00000 -0.00028 -0.00018 2.08850 A18 2.00234 -0.00001 0.00000 -0.00018 0.00000 2.00234 A19 2.12418 -0.00005 0.00000 -0.00045 -0.00002 2.12417 A20 2.04988 0.00002 0.00000 0.00015 -0.00002 2.04986 A21 2.04988 0.00002 0.00000 0.00015 -0.00002 2.04986 A22 2.07475 0.00000 0.00000 -0.00010 -0.00023 2.07452 A23 2.08868 -0.00003 0.00000 -0.00028 -0.00018 2.08850 A24 2.00234 -0.00001 0.00000 -0.00018 0.00000 2.00234 A25 1.80312 0.00004 0.00000 0.00026 0.00032 1.80345 A26 1.76284 0.00005 0.00000 0.00047 0.00047 1.76331 A27 1.59449 -0.00001 0.00000 0.00031 -0.00001 1.59448 A28 1.80312 0.00004 0.00000 0.00064 0.00032 1.80345 A29 1.59449 -0.00001 0.00000 -0.00002 -0.00001 1.59448 A30 1.76284 0.00005 0.00000 0.00046 0.00047 1.76331 D1 3.07228 0.00001 0.00000 0.00006 0.00006 3.07234 D2 0.30302 0.00004 0.00000 0.00027 0.00027 0.30329 D3 -0.59710 -0.00008 0.00000 -0.00110 -0.00078 -0.59787 D4 2.91683 -0.00005 0.00000 -0.00089 -0.00057 2.91626 D5 -1.13264 0.00006 0.00000 0.00063 0.00067 -1.13197 D6 -3.07228 -0.00001 0.00000 -0.00006 -0.00006 -3.07234 D7 0.59710 0.00008 0.00000 0.00110 0.00078 0.59787 D8 1.63661 0.00003 0.00000 0.00042 0.00046 1.63708 D9 -0.30302 -0.00004 0.00000 -0.00027 -0.00027 -0.30329 D10 -2.91683 0.00005 0.00000 0.00089 0.00057 -2.91626 D11 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D12 2.09667 0.00000 0.00000 -0.00011 -0.00019 2.09648 D13 -2.17031 0.00000 0.00000 -0.00025 -0.00013 -2.17044 D14 2.17031 0.00000 0.00000 0.00000 0.00013 2.17044 D15 -2.01621 0.00000 0.00000 0.00000 -0.00006 -2.01627 D16 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D17 -2.09667 0.00000 0.00000 -0.00007 0.00019 -2.09648 D18 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D19 2.01621 0.00000 0.00000 -0.00021 0.00006 2.01627 D20 1.13264 -0.00006 0.00000 -0.00101 -0.00067 1.13197 D21 -1.63661 -0.00003 0.00000 -0.00055 -0.00046 -1.63708 D22 -0.59710 -0.00008 0.00000 -0.00133 -0.00078 -0.59787 D23 2.91683 -0.00005 0.00000 -0.00087 -0.00057 2.91626 D24 3.07228 0.00001 0.00000 -0.00011 0.00006 3.07234 D25 0.30302 0.00004 0.00000 0.00035 0.00027 0.30329 D26 0.59710 0.00008 0.00000 0.00133 0.00078 0.59787 D27 -3.07228 -0.00001 0.00000 0.00011 -0.00006 -3.07234 D28 -2.91683 0.00005 0.00000 0.00087 0.00057 -2.91626 D29 -0.30302 -0.00004 0.00000 -0.00035 -0.00027 -0.30329 D30 1.13264 -0.00006 0.00000 -0.00063 -0.00067 1.13197 D31 -1.63661 -0.00003 0.00000 -0.00042 -0.00046 -1.63708 D32 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D33 -2.09667 0.00000 0.00000 0.00011 0.00019 -2.09648 D34 2.17031 0.00000 0.00000 0.00025 0.00013 2.17044 D35 -2.17031 0.00000 0.00000 0.00000 -0.00013 -2.17044 D36 2.01621 0.00000 0.00000 0.00000 0.00006 2.01627 D37 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D38 2.09667 0.00000 0.00000 0.00007 -0.00019 2.09648 D39 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D40 -2.01621 0.00000 0.00000 0.00021 -0.00006 -2.01627 D41 -1.13264 0.00006 0.00000 0.00101 0.00067 -1.13197 D42 1.63661 0.00003 0.00000 0.00055 0.00046 1.63708 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-9.160576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 1.3162 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0739 1.0747 1.0848 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3812 1.5089 1.3162 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.142 1.5531 3.2253 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0739 1.0848 1.0747 -DE/DX = 0.0003 ! ! R9 R(4,5) 1.3812 1.5089 1.3162 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0739 1.0848 1.0747 -DE/DX = 0.0003 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3812 1.3162 1.5089 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0739 1.0747 1.0848 -DE/DX = 0.0003 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.142 3.2253 1.5531 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6724 121.8669 112.7422 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8743 121.8224 112.8492 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7254 116.3104 107.7212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7068 124.8062 124.8062 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 117.4495 119.6772 115.5083 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4495 115.5083 119.6772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3112 100.0 64.1384 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6724 112.7422 121.8669 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8743 112.8492 121.8224 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0031 111.1914 98.0661 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3576 112.3108 108.8313 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7254 107.7212 116.3104 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3112 100.0 64.1384 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3576 112.3108 108.8313 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0031 111.1914 98.0661 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8743 112.8492 121.8224 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6724 112.7422 121.8669 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7254 107.7212 116.3104 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7068 124.8062 124.8062 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4495 115.5083 119.6772 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4495 119.6772 115.5083 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8743 121.8224 112.8492 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6724 121.8669 112.7422 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7254 116.3104 107.7212 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3112 64.1384 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0031 98.0661 111.1914 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3576 108.8313 112.3108 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3112 64.1384 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3576 108.8313 112.3108 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0031 98.0661 111.1914 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0286 179.0909 -127.2046 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3619 0.1824 53.8461 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.2111 -1.1177 -4.8758 -DE/DX = -0.0001 ! ! D4 D(12,1,2,8) 167.1222 179.9739 176.1749 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -64.8956 -114.6366 -95.8521 -DE/DX = 0.0001 ! ! D6 D(1,2,3,13) -176.0286 127.2046 -179.0909 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.2111 4.8758 1.1177 -DE/DX = 0.0001 ! ! D8 D(8,2,3,4) 93.7711 64.3127 83.0563 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3619 -53.8461 -0.1824 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.1222 -176.1749 -179.9739 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1303 119.9048 116.9875 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3494 -119.2999 -121.5923 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3494 119.2999 121.5923 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5203 -120.7953 -121.4202 -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) -120.1303 -119.9048 -116.9875 -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) 115.5203 120.7953 121.4202 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.8956 114.6366 95.8521 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -93.7711 -64.3127 -83.0563 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.2111 -4.8758 -1.1177 -DE/DX = -0.0001 ! ! D23 D(15,4,5,9) 167.1222 176.1749 179.9739 -DE/DX = -0.0001 ! ! D24 D(16,4,5,6) 176.0286 -127.2046 179.0909 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3619 53.8461 0.1824 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.2111 1.1177 4.8758 -DE/DX = 0.0001 ! ! D27 D(4,5,6,11) -176.0286 -179.0909 127.2046 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -167.1222 -179.9739 -176.1749 -DE/DX = 0.0001 ! ! D29 D(9,5,6,11) -17.3619 -0.1824 -53.8461 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.8956 95.8521 114.6366 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -93.7711 -83.0563 -64.3127 -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) -120.1303 -116.9875 -119.9048 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3494 121.5923 119.2999 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3494 -121.5923 -119.2999 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5203 121.4202 120.7953 -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) 120.1303 116.9875 119.9048 -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) -115.5203 -121.4202 -120.7953 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.8956 -95.8521 -114.6366 -DE/DX = 0.0001 ! ! D42 D(9,5,6,1) 93.7711 83.0563 64.3127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001204 0.426477 2.394116 2 6 0 -1.681445 0.833145 2.368015 3 6 0 -0.826763 0.459705 1.349249 4 6 0 -0.683636 -1.665066 1.579536 5 6 0 -1.495819 -1.922545 2.666682 6 6 0 -2.858077 -1.698294 2.624403 7 1 0 -3.619863 0.682437 3.233771 8 1 0 -1.238529 1.140733 3.299537 9 1 0 -1.029467 -1.962876 3.635912 10 1 0 -3.381714 -1.859322 1.700765 11 1 0 -3.449344 -1.848972 3.508130 12 1 0 -3.528241 0.315926 1.465008 13 1 0 0.208694 0.740942 1.394065 14 1 0 -1.220153 0.351196 0.355921 15 1 0 -1.073626 -1.824052 0.591678 16 1 0 0.379213 -1.790468 1.668424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381240 0.000000 3 C 2.412684 1.381240 0.000000 4 C 3.226331 2.803280 2.142001 0.000000 5 C 2.803280 2.778036 2.803280 1.381240 0.000000 6 C 2.142001 2.803280 3.226331 2.412684 1.381240 7 H 1.073906 2.128311 3.376750 4.107151 3.408677 8 H 2.106412 1.076345 2.106412 3.337486 3.138530 9 H 3.337486 3.138530 3.337486 2.106412 1.076345 10 H 2.418760 3.253538 3.468317 2.707776 2.119809 11 H 2.572844 3.408677 4.107151 3.376750 2.128311 12 H 1.073886 2.119809 2.707776 3.468317 3.253538 13 H 3.376750 2.128311 1.073906 2.572844 3.408677 14 H 2.707776 2.119809 1.073886 2.418760 3.253538 15 H 3.468317 3.253538 2.418760 1.073886 2.119809 16 H 4.107151 3.408677 2.572844 1.073906 2.128311 6 7 8 9 10 6 C 0.000000 7 H 2.572844 0.000000 8 H 3.337486 2.425925 0.000000 9 H 2.106412 3.724185 3.128777 0.000000 10 H 1.073886 2.977811 4.018661 3.047718 0.000000 11 H 1.073906 2.551937 3.724185 2.425925 1.808660 12 H 2.418760 1.808660 3.047718 4.018661 2.192887 13 H 4.107151 4.248034 2.425925 3.724185 4.443699 14 H 3.468317 3.761695 3.047718 4.018661 3.371549 15 H 2.707776 4.443699 4.018661 3.047718 2.560974 16 H 3.376750 4.955620 3.724185 2.425925 3.761695 11 12 13 14 15 11 H 0.000000 12 H 2.977811 0.000000 13 H 4.955620 3.761695 0.000000 14 H 4.443699 2.560974 1.808660 0.000000 15 H 3.761695 3.371549 2.977811 2.192887 0.000000 16 H 4.248034 4.443699 2.551937 2.977811 1.808660 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 1.206342 1.071000 0.178573 2 6 0 0.000000 1.389018 -0.414240 3 6 0 -1.206342 1.071000 0.178573 4 6 0 -1.206342 -1.071000 0.178573 5 6 0 0.000000 -1.389018 -0.414240 6 6 0 1.206342 -1.071000 0.178573 7 1 0 2.124017 1.275969 -0.340210 8 1 0 0.000000 1.564388 -1.476202 9 1 0 0.000000 -1.564388 -1.476202 10 1 0 1.280487 -1.096444 1.249594 11 1 0 2.124017 -1.275969 -0.340210 12 1 0 1.280487 1.096444 1.249594 13 1 0 -2.124017 1.275969 -0.340210 14 1 0 -1.280487 1.096444 1.249594 15 1 0 -1.280487 -1.096444 1.249594 16 1 0 -2.124017 -1.275969 -0.340210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347193 3.7573895 2.3798780 ********************************************************************** 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 -- -11.16947 -11.16891 -11.16857 -11.16829 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09239 -1.03918 -0.94460 -0.87861 Alpha occ. eigenvalues -- -0.77584 -0.72517 -0.66477 -0.62750 -0.61213 Alpha occ. eigenvalues -- -0.56374 -0.54072 -0.52269 -0.50460 -0.48530 Alpha occ. eigenvalues -- -0.47670 -0.31296 -0.29239 Alpha virt. eigenvalues -- 0.14607 0.17011 0.26435 0.28737 0.30585 Alpha virt. eigenvalues -- 0.31843 0.34068 0.35702 0.37629 0.38673 Alpha virt. eigenvalues -- 0.38930 0.42543 0.43031 0.48124 0.53590 Alpha virt. eigenvalues -- 0.59308 0.63315 0.84097 0.87145 0.96829 Alpha virt. eigenvalues -- 0.96901 0.98616 1.00463 1.00993 1.07029 Alpha virt. eigenvalues -- 1.08305 1.09437 1.12936 1.16206 1.18613 Alpha virt. eigenvalues -- 1.25735 1.25825 1.31758 1.32605 1.32672 Alpha virt. eigenvalues -- 1.36864 1.37295 1.37424 1.40839 1.41343 Alpha virt. eigenvalues -- 1.43889 1.46765 1.47440 1.61214 1.78608 Alpha virt. eigenvalues -- 1.84910 1.86558 1.97357 2.11139 2.63562 Alpha virt. eigenvalues -- 2.69555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341584 0.439341 -0.105777 -0.019982 -0.032910 0.081124 2 C 0.439341 5.282075 0.439341 -0.032910 -0.086234 -0.032910 3 C -0.105777 0.439341 5.341584 0.081124 -0.032910 -0.019982 4 C -0.019982 -0.032910 0.081124 5.341584 0.439341 -0.105777 5 C -0.032910 -0.086234 -0.032910 0.439341 5.282075 0.439341 6 C 0.081124 -0.032910 -0.019982 -0.105777 0.439341 5.341584 7 H 0.392502 -0.044233 0.003241 0.000120 0.000415 -0.009459 8 H -0.043444 0.407746 -0.043444 0.000475 -0.000287 0.000475 9 H 0.000475 -0.000287 0.000475 -0.043444 0.407746 -0.043444 10 H -0.016163 -0.000072 0.000332 0.000913 -0.054339 0.395248 11 H -0.009459 0.000415 0.000120 0.003241 -0.044233 0.392502 12 H 0.395248 -0.054339 0.000913 0.000332 -0.000072 -0.016163 13 H 0.003241 -0.044233 0.392502 -0.009459 0.000415 0.000120 14 H 0.000913 -0.054339 0.395248 -0.016163 -0.000072 0.000332 15 H 0.000332 -0.000072 -0.016163 0.395248 -0.054339 0.000913 16 H 0.000120 0.000415 -0.009459 0.392502 -0.044233 0.003241 7 8 9 10 11 12 1 C 0.392502 -0.043444 0.000475 -0.016163 -0.009459 0.395248 2 C -0.044233 0.407746 -0.000287 -0.000072 0.000415 -0.054339 3 C 0.003241 -0.043444 0.000475 0.000332 0.000120 0.000913 4 C 0.000120 0.000475 -0.043444 0.000913 0.003241 0.000332 5 C 0.000415 -0.000287 0.407746 -0.054339 -0.044233 -0.000072 6 C -0.009459 0.000475 -0.043444 0.395248 0.392502 -0.016163 7 H 0.468197 -0.002362 -0.000007 0.000223 -0.000079 -0.023451 8 H -0.002362 0.469658 0.000044 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000044 0.469658 0.002372 -0.002362 -0.000006 10 H 0.000223 -0.000006 0.002372 0.477221 -0.023451 -0.001548 11 H -0.000079 -0.000007 -0.002362 -0.023451 0.468197 0.000223 12 H -0.023451 0.002372 -0.000006 -0.001548 0.000223 0.477221 13 H -0.000058 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002372 -0.000006 -0.000068 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002372 0.001747 -0.000028 -0.000068 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000058 -0.000004 13 14 15 16 1 C 0.003241 0.000913 0.000332 0.000120 2 C -0.044233 -0.054339 -0.000072 0.000415 3 C 0.392502 0.395248 -0.016163 -0.009459 4 C -0.009459 -0.016163 0.395248 0.392502 5 C 0.000415 -0.000072 -0.054339 -0.044233 6 C 0.000120 0.000332 0.000913 0.003241 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002362 10 H -0.000004 -0.000068 0.001747 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000028 0.001747 -0.000068 -0.000004 13 H 0.468197 -0.023451 0.000223 -0.000079 14 H -0.023451 0.477221 -0.001548 0.000223 15 H 0.000223 -0.001548 0.477221 -0.023451 16 H -0.000079 0.000223 -0.023451 0.468197 Mulliken atomic charges: 1 1 C -0.427145 2 C -0.219704 3 C -0.427145 4 C -0.427145 5 C -0.219704 6 C -0.427145 7 H 0.214985 8 H 0.208781 9 H 0.208781 10 H 0.217621 11 H 0.214985 12 H 0.217621 13 H 0.214985 14 H 0.217621 15 H 0.217621 16 H 0.214985 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005461 2 C -0.010923 3 C 0.005461 4 C 0.005461 5 C -0.010923 6 C 0.005461 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): = 587.8403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7097 YY= -44.8354 ZZ= -36.1367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1842 YY= -5.9414 ZZ= 2.7573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4092 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4268 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2282 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6732 YYYY= -435.3270 ZZZZ= -89.1502 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.5018 XXZZ= -68.2275 YYZZ= -76.0375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288273601457D+02 E-N=-9.960022500803D+02 KE= 2.312162488605D+02 Symmetry A1 KE= 7.439116939719D+01 Symmetry A2 KE= 3.974765774600D+01 Symmetry B1 KE= 4.104644198488D+01 Symmetry B2 KE= 7.603097973242D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Feb-2011|0||# opt=(calcfc,q st2) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.00 12042211,0.4264767318,2.3941164637|C,-1.6814453692,0.8331446989,2.3680 154257|C,-0.8267631688,0.4597046595,1.3492493092|C,-0.6836363961,-1.66 50658124,1.5795360108|C,-1.4958192275,-1.9225447999,2.6666823423|C,-2. 8580774484,-1.6982937401,2.6244031653|H,-3.6198627656,0.6824369992,3.2 337714315|H,-1.2385288657,1.1407326316,3.299537039|H,-1.0294665042,-1. 9628763164,3.6359121333|H,-3.381713684,-1.8593217946,1.7007654295|H,-3 .4493443683,-1.8489723839,3.5081304388|H,-3.5282406735,0.3159261677,1. 4650078806|H,0.2086941256,0.7409416946,1.3940649283|H,-1.220153021,0.3 511963672,0.3559205704|H,-1.0736260315,-1.8240515952,0.5916781193|H,0. 3792125229,-1.7904676885,1.6684239355||Version=IA32W-G03RevE.01|State= 1-A1|HF=-231.6028005|RMSD=2.186e-009|RMSF=1.411e-004|Thermal=0.|Dipole =-0.0266481,-0.0078325,-0.0557056|PG=C02V [SGV(C2H2),X(C4H8)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 18:28:33 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\rks08\mod3\transwork.chk Charge = 0 Multiplicity = 1 C,0,-3.0012042211,0.4264767318,2.3941164637 C,0,-1.6814453692,0.8331446989,2.3680154257 C,0,-0.8267631688,0.4597046595,1.3492493092 C,0,-0.6836363961,-1.6650658124,1.5795360108 C,0,-1.4958192275,-1.9225447999,2.6666823423 C,0,-2.8580774484,-1.6982937401,2.6244031653 H,0,-3.6198627656,0.6824369992,3.2337714315 H,0,-1.2385288657,1.1407326316,3.299537039 H,0,-1.0294665042,-1.9628763164,3.6359121333 H,0,-3.381713684,-1.8593217946,1.7007654295 H,0,-3.4493443683,-1.8489723839,3.5081304388 H,0,-3.5282406735,0.3159261677,1.4650078806 H,0,0.2086941256,0.7409416946,1.3940649283 H,0,-1.220153021,0.3511963672,0.3559205704 H,0,-1.0736260315,-1.8240515952,0.5916781193 H,0,0.3792125229,-1.7904676885,1.6684239355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3812 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.142 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3812 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3812 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.142 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6724 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8743 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7254 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7068 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4495 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4495 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3112 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6724 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8743 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0031 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3576 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7254 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3112 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3576 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0031 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8743 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6724 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7254 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.7068 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4495 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4495 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8743 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6724 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7254 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3112 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0031 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3576 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3112 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3576 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0031 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0286 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3619 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.2111 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.1222 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.8956 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0286 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.2111 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.7711 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3619 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.1222 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1303 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3494 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3494 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5203 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1303 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5203 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.8956 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.7711 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.2111 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.1222 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0286 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3619 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.2111 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0286 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.1222 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3619 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.8956 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.7711 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1303 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3494 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3494 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5203 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1303 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5203 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.8956 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.7711 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 -3.001204 0.426477 2.394116 2 6 0 -1.681445 0.833145 2.368015 3 6 0 -0.826763 0.459705 1.349249 4 6 0 -0.683636 -1.665066 1.579536 5 6 0 -1.495819 -1.922545 2.666682 6 6 0 -2.858077 -1.698294 2.624403 7 1 0 -3.619863 0.682437 3.233771 8 1 0 -1.238529 1.140733 3.299537 9 1 0 -1.029467 -1.962876 3.635912 10 1 0 -3.381714 -1.859322 1.700765 11 1 0 -3.449344 -1.848972 3.508130 12 1 0 -3.528241 0.315926 1.465008 13 1 0 0.208694 0.740942 1.394065 14 1 0 -1.220153 0.351196 0.355921 15 1 0 -1.073626 -1.824052 0.591678 16 1 0 0.379213 -1.790468 1.668424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381240 0.000000 3 C 2.412684 1.381240 0.000000 4 C 3.226331 2.803280 2.142001 0.000000 5 C 2.803280 2.778036 2.803280 1.381240 0.000000 6 C 2.142001 2.803280 3.226331 2.412684 1.381240 7 H 1.073906 2.128311 3.376750 4.107151 3.408677 8 H 2.106412 1.076345 2.106412 3.337486 3.138530 9 H 3.337486 3.138530 3.337486 2.106412 1.076345 10 H 2.418760 3.253538 3.468317 2.707776 2.119809 11 H 2.572844 3.408677 4.107151 3.376750 2.128311 12 H 1.073886 2.119809 2.707776 3.468317 3.253538 13 H 3.376750 2.128311 1.073906 2.572844 3.408677 14 H 2.707776 2.119809 1.073886 2.418760 3.253538 15 H 3.468317 3.253538 2.418760 1.073886 2.119809 16 H 4.107151 3.408677 2.572844 1.073906 2.128311 6 7 8 9 10 6 C 0.000000 7 H 2.572844 0.000000 8 H 3.337486 2.425925 0.000000 9 H 2.106412 3.724185 3.128777 0.000000 10 H 1.073886 2.977811 4.018661 3.047718 0.000000 11 H 1.073906 2.551937 3.724185 2.425925 1.808660 12 H 2.418760 1.808660 3.047718 4.018661 2.192887 13 H 4.107151 4.248034 2.425925 3.724185 4.443699 14 H 3.468317 3.761695 3.047718 4.018661 3.371549 15 H 2.707776 4.443699 4.018661 3.047718 2.560974 16 H 3.376750 4.955620 3.724185 2.425925 3.761695 11 12 13 14 15 11 H 0.000000 12 H 2.977811 0.000000 13 H 4.955620 3.761695 0.000000 14 H 4.443699 2.560974 1.808660 0.000000 15 H 3.761695 3.371549 2.977811 2.192887 0.000000 16 H 4.248034 4.443699 2.551937 2.977811 1.808660 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 1.206342 1.071000 0.178573 2 6 0 0.000000 1.389018 -0.414240 3 6 0 -1.206342 1.071000 0.178573 4 6 0 -1.206342 -1.071000 0.178573 5 6 0 0.000000 -1.389018 -0.414240 6 6 0 1.206342 -1.071000 0.178573 7 1 0 2.124017 1.275969 -0.340210 8 1 0 0.000000 1.564388 -1.476202 9 1 0 0.000000 -1.564388 -1.476202 10 1 0 1.280487 -1.096444 1.249594 11 1 0 2.124017 -1.275969 -0.340210 12 1 0 1.280487 1.096444 1.249594 13 1 0 -2.124017 1.275969 -0.340210 14 1 0 -1.280487 1.096444 1.249594 15 1 0 -1.280487 -1.096444 1.249594 16 1 0 -2.124017 -1.275969 -0.340210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347193 3.7573895 2.3798780 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 228.8273601457 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: \\icfs16.cc.ic.ac.uk\rks08\mod3\transwork.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) = -231.602800487 A.U. after 1 cycles Convg = 0.4215D-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= 4.23D-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= 2.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 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 -- -11.16947 -11.16891 -11.16857 -11.16829 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09239 -1.03918 -0.94460 -0.87861 Alpha occ. eigenvalues -- -0.77584 -0.72517 -0.66477 -0.62750 -0.61213 Alpha occ. eigenvalues -- -0.56374 -0.54072 -0.52269 -0.50460 -0.48530 Alpha occ. eigenvalues -- -0.47670 -0.31296 -0.29239 Alpha virt. eigenvalues -- 0.14607 0.17011 0.26435 0.28737 0.30585 Alpha virt. eigenvalues -- 0.31843 0.34068 0.35702 0.37629 0.38673 Alpha virt. eigenvalues -- 0.38930 0.42543 0.43031 0.48124 0.53590 Alpha virt. eigenvalues -- 0.59308 0.63315 0.84097 0.87145 0.96829 Alpha virt. eigenvalues -- 0.96901 0.98616 1.00463 1.00993 1.07029 Alpha virt. eigenvalues -- 1.08305 1.09437 1.12936 1.16206 1.18613 Alpha virt. eigenvalues -- 1.25735 1.25825 1.31758 1.32605 1.32672 Alpha virt. eigenvalues -- 1.36864 1.37295 1.37424 1.40839 1.41343 Alpha virt. eigenvalues -- 1.43889 1.46765 1.47440 1.61214 1.78608 Alpha virt. eigenvalues -- 1.84910 1.86558 1.97357 2.11139 2.63562 Alpha virt. eigenvalues -- 2.69555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341584 0.439341 -0.105777 -0.019982 -0.032910 0.081124 2 C 0.439341 5.282075 0.439341 -0.032910 -0.086234 -0.032910 3 C -0.105777 0.439341 5.341584 0.081124 -0.032910 -0.019982 4 C -0.019982 -0.032910 0.081124 5.341584 0.439341 -0.105777 5 C -0.032910 -0.086234 -0.032910 0.439341 5.282075 0.439341 6 C 0.081124 -0.032910 -0.019982 -0.105777 0.439341 5.341584 7 H 0.392502 -0.044233 0.003241 0.000120 0.000415 -0.009459 8 H -0.043444 0.407746 -0.043444 0.000475 -0.000288 0.000475 9 H 0.000475 -0.000288 0.000475 -0.043444 0.407746 -0.043444 10 H -0.016163 -0.000072 0.000332 0.000913 -0.054339 0.395248 11 H -0.009459 0.000415 0.000120 0.003241 -0.044233 0.392502 12 H 0.395248 -0.054339 0.000913 0.000332 -0.000072 -0.016163 13 H 0.003241 -0.044233 0.392502 -0.009459 0.000415 0.000120 14 H 0.000913 -0.054339 0.395248 -0.016163 -0.000072 0.000332 15 H 0.000332 -0.000072 -0.016163 0.395248 -0.054339 0.000913 16 H 0.000120 0.000415 -0.009459 0.392502 -0.044233 0.003241 7 8 9 10 11 12 1 C 0.392502 -0.043444 0.000475 -0.016163 -0.009459 0.395248 2 C -0.044233 0.407746 -0.000288 -0.000072 0.000415 -0.054339 3 C 0.003241 -0.043444 0.000475 0.000332 0.000120 0.000913 4 C 0.000120 0.000475 -0.043444 0.000913 0.003241 0.000332 5 C 0.000415 -0.000288 0.407746 -0.054339 -0.044233 -0.000072 6 C -0.009459 0.000475 -0.043444 0.395248 0.392502 -0.016163 7 H 0.468197 -0.002362 -0.000007 0.000223 -0.000079 -0.023451 8 H -0.002362 0.469658 0.000044 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000044 0.469658 0.002372 -0.002362 -0.000006 10 H 0.000223 -0.000006 0.002372 0.477221 -0.023451 -0.001548 11 H -0.000079 -0.000007 -0.002362 -0.023451 0.468197 0.000223 12 H -0.023451 0.002372 -0.000006 -0.001548 0.000223 0.477221 13 H -0.000058 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002372 -0.000006 -0.000068 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002372 0.001747 -0.000028 -0.000068 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000058 -0.000004 13 14 15 16 1 C 0.003241 0.000913 0.000332 0.000120 2 C -0.044233 -0.054339 -0.000072 0.000415 3 C 0.392502 0.395248 -0.016163 -0.009459 4 C -0.009459 -0.016163 0.395248 0.392502 5 C 0.000415 -0.000072 -0.054339 -0.044233 6 C 0.000120 0.000332 0.000913 0.003241 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002362 10 H -0.000004 -0.000068 0.001747 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000028 0.001747 -0.000068 -0.000004 13 H 0.468197 -0.023451 0.000223 -0.000079 14 H -0.023451 0.477221 -0.001548 0.000223 15 H 0.000223 -0.001548 0.477221 -0.023451 16 H -0.000079 0.000223 -0.023451 0.468197 Mulliken atomic charges: 1 1 C -0.427145 2 C -0.219704 3 C -0.427145 4 C -0.427145 5 C -0.219704 6 C -0.427145 7 H 0.214985 8 H 0.208781 9 H 0.208781 10 H 0.217621 11 H 0.214985 12 H 0.217621 13 H 0.214985 14 H 0.217621 15 H 0.217621 16 H 0.214985 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005461 2 C -0.010923 3 C 0.005461 4 C 0.005461 5 C -0.010923 6 C 0.005461 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 0.063907 2 C -0.168169 3 C 0.063907 4 C 0.063907 5 C -0.168169 6 C 0.063907 7 H 0.005011 8 H 0.022793 9 H 0.022793 10 H 0.003770 11 H 0.005011 12 H 0.003770 13 H 0.005011 14 H 0.003770 15 H 0.003770 16 H 0.005011 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072688 2 C -0.145376 3 C 0.072688 4 C 0.072688 5 C -0.145376 6 C 0.072688 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): = 587.8403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7097 YY= -44.8354 ZZ= -36.1367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1842 YY= -5.9414 ZZ= 2.7573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4092 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4268 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2282 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6732 YYYY= -435.3270 ZZZZ= -89.1502 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.5018 XXZZ= -68.2275 YYZZ= -76.0375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288273601457D+02 E-N=-9.960022500717D+02 KE= 2.312162488519D+02 Symmetry A1 KE= 7.439116939370D+01 Symmetry A2 KE= 3.974765774474D+01 Symmetry B1 KE= 4.104644198386D+01 Symmetry B2 KE= 7.603097972956D+01 Exact polarizability: 74.282 0.000 63.791 0.000 0.000 50.327 Approx polarizability: 74.226 0.000 59.540 0.000 0.000 47.588 Full mass-weighted force constant matrix: Low frequencies --- -839.2939 -12.0016 -11.9177 -5.1280 -0.0010 -0.0003 Low frequencies --- 0.0003 154.6661 381.5511 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1444320 6.2109385 0.3278939 Diagonal vibrational hyperpolarizability: -0.0000042 0.0000965 -0.4389948 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 -- -839.2939 154.6660 381.5511 Red. masses -- 8.4564 2.2251 5.4019 Frc consts -- 3.5096 0.0314 0.4633 IR Inten -- 1.5310 0.0000 0.0644 Raman Activ -- 27.1263 0.1980 43.3225 Depolar (P) -- 0.7500 0.7500 0.1880 Depolar (U) -- 0.8571 0.8571 0.3165 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 -- 394.7441 440.8848 458.8097 Red. masses -- 4.5427 2.1390 2.1520 Frc consts -- 0.4171 0.2450 0.2669 IR Inten -- 0.0000 11.8437 0.0036 Raman Activ -- 21.1754 18.5056 1.8575 Depolar (P) -- 0.7500 0.7500 0.0978 Depolar (U) -- 0.8571 0.8571 0.1782 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 0.16 0.00 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 0.16 0.00 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 -0.08 -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 -0.16 0.22 -0.04 -0.05 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.08 -0.02 -0.03 -0.13 12 1 0.16 0.22 0.04 0.05 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.08 0.02 0.03 -0.13 14 1 0.16 -0.22 -0.04 -0.05 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.16 -0.22 0.04 0.05 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.08 0.02 -0.03 -0.13 7 8 9 B2 A1 A1 Frequencies -- 459.3770 493.6173 858.2575 Red. masses -- 1.7174 1.8108 1.4376 Frc consts -- 0.2135 0.2600 0.6239 IR Inten -- 3.0940 0.0396 0.1149 Raman Activ -- 0.4869 8.1918 5.1258 Depolar (P) -- 0.7500 0.1929 0.7337 Depolar (U) -- 0.8571 0.3234 0.8464 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 -0.02 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 -0.02 -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 -0.12 8 1 0.00 -0.12 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.12 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.08 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.01 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.12 12 1 0.36 0.08 -0.05 0.32 0.12 -0.04 0.08 0.21 0.01 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.12 14 1 -0.36 0.08 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.01 15 1 0.36 0.08 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.01 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.12 10 11 12 B1 B2 B1 Frequencies -- 864.4098 871.9264 885.3546 Red. masses -- 1.2586 1.4571 1.0874 Frc consts -- 0.5541 0.6527 0.5022 IR Inten -- 15.6626 70.7165 7.3566 Raman Activ -- 1.1524 6.2965 0.6388 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.38 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.38 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 980.2973 1084.1799 1105.9162 Red. masses -- 1.2277 1.0431 1.8239 Frc consts -- 0.6951 0.7224 1.3143 IR Inten -- 0.0000 0.0000 2.6994 Raman Activ -- 0.7922 3.7657 6.8708 Depolar (P) -- 0.7500 0.7500 0.0599 Depolar (U) -- 0.8571 0.8571 0.1131 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 0.24 -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 0.10 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.24 0.15 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.10 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.24 0.15 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.10 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.10 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.24 -0.15 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1118.2449 1131.1130 1159.7673 Red. masses -- 1.0770 1.9086 1.2528 Frc consts -- 0.7935 1.4387 0.9929 IR Inten -- 0.2061 26.9107 0.1516 Raman Activ -- 0.0001 0.1072 19.4234 Depolar (P) -- 0.7500 0.7500 0.3129 Depolar (U) -- 0.8571 0.8571 0.4766 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 0.35 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.11 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.11 0.00 10 1 0.26 0.25 0.01 0.08 -0.18 -0.01 0.03 -0.25 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.35 -0.10 12 1 0.26 -0.25 0.01 -0.08 -0.18 0.01 0.03 0.25 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.35 -0.10 14 1 0.26 0.25 -0.01 0.08 -0.18 0.01 -0.03 0.25 -0.01 15 1 0.26 -0.25 -0.01 -0.08 -0.18 -0.01 -0.03 -0.25 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.35 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.4684 1187.8028 1196.6017 Red. masses -- 1.2213 1.2251 1.2370 Frc consts -- 0.9724 1.0184 1.0436 IR Inten -- 31.1927 0.0003 0.0000 Raman Activ -- 2.9756 5.7549 6.9523 Depolar (P) -- 0.7500 0.1653 0.7500 Depolar (U) -- 0.8571 0.2837 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.05 -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 -0.05 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.05 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 0.05 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.04 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.45 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.45 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.37 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.04 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.37 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.04 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.37 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.37 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.04 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1216.7855 1396.4463 1403.1358 Red. masses -- 1.2720 1.4499 2.0950 Frc consts -- 1.1096 1.6659 2.4301 IR Inten -- 20.3670 3.4640 2.1642 Raman Activ -- 3.1870 7.0181 2.5404 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 -0.10 -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 0.10 -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 -0.10 -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 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.4758 1423.8103 1583.0522 Red. masses -- 1.8811 1.3454 1.3341 Frc consts -- 2.2269 1.6069 1.9698 IR Inten -- 0.1083 0.0000 10.4522 Raman Activ -- 10.0021 9.1606 0.0201 Depolar (P) -- 0.0505 0.7500 0.7500 Depolar (U) -- 0.0962 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 A1 Frequencies -- 1599.6046 1671.2742 1686.9238 Red. masses -- 1.1973 1.2700 1.2409 Frc consts -- 1.8051 2.0900 2.0806 IR Inten -- 0.0000 0.5597 8.4822 Raman Activ -- 9.3758 3.5036 10.4561 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 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.06 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.06 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.06 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.06 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 B2 Frequencies -- 1686.9592 1747.9883 3302.6293 Red. masses -- 1.5099 2.8664 1.0741 Frc consts -- 2.5317 5.1601 6.9025 IR Inten -- 0.0599 0.0000 1.3682 Raman Activ -- 23.3940 23.1148 21.1421 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 0.07 0.02 0.02 0.12 -0.02 0.03 0.02 0.00 0.00 2 6 -0.10 0.00 0.00 -0.23 0.00 0.00 0.00 -0.01 0.05 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 -0.10 0.00 0.00 0.23 0.00 0.00 0.00 -0.01 -0.05 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.20 -0.04 0.12 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.10 -0.57 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.10 0.57 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.01 0.00 0.15 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.20 -0.04 -0.12 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.01 0.00 -0.15 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 0.20 -0.04 0.12 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 0.01 0.00 -0.15 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 -0.01 0.00 0.15 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 -0.20 -0.04 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3305.1171 3307.6470 3310.9163 Red. masses -- 1.0587 1.0819 1.0721 Frc consts -- 6.8139 6.9741 6.9242 IR Inten -- 0.0000 27.1692 30.3972 Raman Activ -- 27.7824 79.2178 1.2907 Depolar (P) -- 0.7500 0.6907 0.7500 Depolar (U) -- 0.8571 0.8171 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 -0.01 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.03 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.03 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.27 -0.05 0.16 0.15 0.03 -0.09 -0.20 -0.04 0.12 8 1 0.00 0.00 0.00 0.00 -0.11 0.65 0.00 -0.06 0.36 9 1 0.00 0.00 0.00 0.00 0.11 0.65 0.00 -0.06 -0.36 10 1 0.02 0.00 0.38 0.00 0.00 0.06 0.02 0.00 0.36 11 1 0.27 -0.05 -0.16 0.15 -0.03 -0.09 0.20 -0.04 -0.12 12 1 -0.02 0.00 -0.38 0.00 0.00 0.06 -0.02 0.00 -0.36 13 1 -0.27 0.05 -0.16 -0.15 0.03 -0.09 0.20 -0.04 0.12 14 1 -0.02 0.00 0.38 0.00 0.00 0.06 0.02 0.00 -0.36 15 1 0.02 0.00 -0.38 0.00 0.00 0.06 -0.02 0.00 0.36 16 1 0.27 0.05 0.16 -0.15 -0.03 -0.09 -0.20 -0.04 -0.12 37 38 39 B1 A1 A2 Frequencies -- 3319.3835 3326.4740 3381.5689 Red. masses -- 1.0556 1.0641 1.1154 Frc consts -- 6.8530 6.9375 7.5145 IR Inten -- 31.5067 0.9697 0.0000 Raman Activ -- 0.5260 361.8514 22.4141 Depolar (P) -- 0.7500 0.0772 0.7500 Depolar (U) -- 0.8571 0.1433 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.27 0.06 -0.16 0.33 0.07 -0.18 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.35 0.03 0.00 0.31 11 1 -0.29 0.06 0.17 0.27 -0.06 -0.16 -0.33 0.07 0.18 12 1 -0.02 0.00 -0.36 0.02 0.00 0.35 -0.03 0.00 -0.31 13 1 -0.29 0.06 -0.17 -0.27 0.06 -0.16 0.33 -0.07 0.18 14 1 -0.02 0.00 0.36 -0.02 0.00 0.35 -0.03 0.00 0.31 15 1 -0.02 0.00 0.36 -0.02 0.00 0.35 0.03 0.00 -0.31 16 1 -0.29 -0.06 -0.17 -0.27 -0.06 -0.16 -0.33 -0.07 -0.18 40 41 42 B2 B1 A1 Frequencies -- 3385.6285 3398.8327 3405.6616 Red. masses -- 1.1150 1.1140 1.1139 Frc consts -- 7.5303 7.5825 7.6118 IR Inten -- 1.3118 11.7080 40.3727 Raman Activ -- 36.0420 91.6162 95.6492 Depolar (P) -- 0.7500 0.7500 0.6266 Depolar (U) -- 0.8571 0.8571 0.7705 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 -0.32 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.16 8 1 0.00 -0.03 0.14 0.00 0.00 0.00 0.00 0.02 -0.12 9 1 0.00 -0.03 -0.14 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 -0.03 0.00 -0.31 0.03 0.00 0.35 -0.03 0.00 -0.35 11 1 0.32 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.16 12 1 0.03 0.00 0.31 0.03 0.00 0.35 -0.03 0.00 -0.35 13 1 0.32 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.16 14 1 -0.03 0.00 0.31 0.03 0.00 -0.35 0.03 0.00 -0.35 15 1 0.03 0.00 -0.31 0.03 0.00 -0.35 0.03 0.00 -0.35 16 1 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.98301 480.31784 758.33350 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21763 0.18033 0.11422 Rotational constants (GHZ): 4.53472 3.75739 2.37988 1 imaginary frequencies ignored. Zero-point vibrational energy 398759.0 (Joules/Mol) 95.30570 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.53 548.97 567.95 634.33 660.12 (Kelvin) 660.94 710.20 1234.84 1243.69 1254.51 1273.83 1410.43 1559.89 1591.16 1608.90 1627.42 1668.64 1672.53 1708.98 1721.64 1750.68 2009.17 2018.80 2039.43 2048.54 2277.66 2301.47 2404.59 2427.10 2427.16 2514.96 4751.74 4755.32 4758.96 4763.66 4775.85 4786.05 4865.32 4871.16 4890.16 4899.98 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157513 Thermal correction to Enthalpy= 0.158458 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450921 Sum of electronic and thermal Energies= -231.445287 Sum of electronic and thermal Enthalpies= -231.444343 Sum of electronic and thermal Free Energies= -231.479117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.841 21.578 73.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.064 15.616 8.962 Vibration 1 0.620 1.897 2.614 Vibration 2 0.751 1.510 1.033 Vibration 3 0.762 1.481 0.982 Vibration 4 0.801 1.381 0.824 Vibration 5 0.817 1.341 0.770 Vibration 6 0.817 1.340 0.768 Vibration 7 0.849 1.264 0.674 Q Log10(Q) Ln(Q) Total Bot 0.128763D-56 -56.890208 -130.994544 Total V=0 0.931693D+13 12.969273 29.862854 Vib (Bot) 0.646475D-69 -69.189448 -159.314592 Vib (Bot) 1 0.130922D+01 0.117013 0.269433 Vib (Bot) 2 0.473356D+00 -0.324813 -0.747909 Vib (Bot) 3 0.453254D+00 -0.343658 -0.791303 Vib (Bot) 4 0.391824D+00 -0.406909 -0.936942 Vib (Bot) 5 0.371081D+00 -0.430532 -0.991336 Vib (Bot) 6 0.370449D+00 -0.431272 -0.993040 Vib (Bot) 7 0.334838D+00 -0.475165 -1.094109 Vib (V=0) 0.467770D+01 0.670032 1.542806 Vib (V=0) 1 0.190145D+01 0.279085 0.642616 Vib (V=0) 2 0.118852D+01 0.075008 0.172712 Vib (V=0) 3 0.117486D+01 0.069987 0.161151 Vib (V=0) 4 0.113524D+01 0.055087 0.126842 Vib (V=0) 5 0.112266D+01 0.050247 0.115698 Vib (V=0) 6 0.112228D+01 0.050101 0.115362 Vib (V=0) 7 0.110176D+01 0.042087 0.096910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681464D+05 4.833443 11.129414 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133224 -0.000226542 0.000258254 2 6 -0.000017343 0.000236790 -0.000028561 3 6 0.000124020 -0.000226683 0.000262676 4 6 0.000089089 0.000291885 0.000206473 5 6 0.000014612 -0.000237593 0.000022853 6 6 0.000098292 0.000292026 0.000202050 7 1 0.000005372 0.000049567 -0.000022730 8 1 -0.000001631 0.000059498 -0.000001502 9 1 0.000006293 -0.000058127 0.000011247 10 1 -0.000141766 -0.000107265 -0.000195302 11 1 0.000012222 -0.000052115 -0.000011709 12 1 -0.000151913 0.000043378 -0.000211629 13 1 -0.000022329 0.000049144 -0.000009419 14 1 -0.000071405 0.000044609 -0.000250314 15 1 -0.000061258 -0.000106035 -0.000233987 16 1 -0.000015479 -0.000052538 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292026 RMS 0.000141091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253187 RMS 0.000064032 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 --- -0.07785 0.00296 0.00920 0.01564 0.01651 Eigenvalues --- 0.01703 0.03074 0.03118 0.03762 0.03989 Eigenvalues --- 0.04916 0.04985 0.05475 0.05885 0.06437 Eigenvalues --- 0.06456 0.06612 0.06639 0.06909 0.07520 Eigenvalues --- 0.08516 0.08719 0.10125 0.13059 0.13193 Eigenvalues --- 0.14252 0.16291 0.22096 0.38595 0.38619 Eigenvalues --- 0.38971 0.39157 0.39346 0.39655 0.39793 Eigenvalues --- 0.39825 0.39912 0.40246 0.40308 0.48063 Eigenvalues --- 0.48538 0.578391000.000001000.000001000.00000 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 0.14974 0.00160 0.00361 -0.14974 0.00000 R6 R7 R8 R9 R10 1 0.55533 -0.00160 -0.00361 -0.14974 -0.00361 R11 R12 R13 R14 R15 1 -0.00160 0.14974 0.00000 0.00361 0.00160 R16 A1 A2 A3 A4 1 -0.55533 -0.04004 -0.04787 -0.01217 0.00000 A5 A6 A7 A8 A9 1 -0.01826 0.01826 -0.09574 0.04004 0.04787 A10 A11 A12 A13 A14 1 -0.00087 -0.10144 0.01217 -0.09574 -0.10144 A15 A16 A17 A18 A19 1 -0.00087 0.04787 0.04004 0.01217 0.00000 A20 A21 A22 A23 A24 1 0.01826 -0.01826 -0.04787 -0.04004 -0.01217 A25 A26 A27 A28 A29 1 0.09574 0.00087 0.10144 0.09574 0.10144 A30 D1 D2 D3 D4 1 0.00087 0.09770 0.09399 -0.11357 -0.11728 D5 D6 D7 D8 D9 1 0.04835 0.09770 -0.11357 0.04464 0.09399 D10 D11 D12 D13 D14 1 -0.11728 0.00000 0.00490 -0.00572 0.00572 D15 D16 D17 D18 D19 1 0.01062 0.00000 -0.00490 0.00000 -0.01062 D20 D21 D22 D23 D24 1 -0.04835 -0.04464 0.11357 0.11728 -0.09770 D25 D26 D27 D28 D29 1 -0.09399 0.11357 -0.09770 0.11728 -0.09399 D30 D31 D32 D33 D34 1 0.04835 0.04464 0.00000 0.00490 -0.00572 D35 D36 D37 D38 D39 1 0.00572 0.01062 0.00000 -0.00490 0.00000 D40 D41 D42 1 -0.01062 -0.04835 -0.04464 Angle between quadratic step and forces= 60.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096483 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00006 0.00000 0.00039 0.00039 2.61055 R2 2.02939 -0.00001 0.00000 0.00005 0.00005 2.02944 R3 2.02935 0.00025 0.00000 0.00068 0.00068 2.03003 R4 2.61017 0.00006 0.00000 0.00039 0.00039 2.61055 R5 2.03400 0.00002 0.00000 0.00005 0.00005 2.03404 R6 4.04779 0.00002 0.00000 -0.00382 -0.00382 4.04398 R7 2.02939 -0.00001 0.00000 0.00005 0.00005 2.02944 R8 2.02935 0.00025 0.00000 0.00068 0.00068 2.03003 R9 2.61017 0.00006 0.00000 0.00039 0.00039 2.61055 R10 2.02935 0.00025 0.00000 0.00068 0.00068 2.03003 R11 2.02939 -0.00001 0.00000 0.00005 0.00005 2.02944 R12 2.61017 0.00006 0.00000 0.00039 0.00039 2.61055 R13 2.03400 0.00002 0.00000 0.00005 0.00005 2.03404 R14 2.02935 0.00025 0.00000 0.00068 0.00068 2.03003 R15 2.02939 -0.00001 0.00000 0.00005 0.00005 2.02944 R16 4.04779 0.00002 0.00000 -0.00382 -0.00382 4.04398 A1 2.08868 -0.00003 0.00000 -0.00058 -0.00058 2.08810 A2 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07438 A3 2.00234 -0.00001 0.00000 -0.00068 -0.00068 2.00165 A4 2.12418 -0.00005 0.00000 -0.00040 -0.00040 2.12379 A5 2.04988 0.00002 0.00000 0.00001 0.00001 2.04989 A6 2.04988 0.00002 0.00000 0.00001 0.00001 2.04989 A7 1.80312 0.00004 0.00000 0.00130 0.00130 1.80442 A8 2.08868 -0.00003 0.00000 -0.00058 -0.00058 2.08810 A9 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07438 A10 1.76284 0.00005 0.00000 0.00122 0.00123 1.76406 A11 1.59449 -0.00001 0.00000 0.00063 0.00063 1.59512 A12 2.00234 -0.00001 0.00000 -0.00068 -0.00068 2.00165 A13 1.80312 0.00004 0.00000 0.00130 0.00130 1.80442 A14 1.59449 -0.00001 0.00000 0.00063 0.00063 1.59512 A15 1.76284 0.00005 0.00000 0.00122 0.00123 1.76406 A16 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07438 A17 2.08868 -0.00003 0.00000 -0.00058 -0.00058 2.08810 A18 2.00234 -0.00001 0.00000 -0.00068 -0.00068 2.00165 A19 2.12418 -0.00005 0.00000 -0.00040 -0.00040 2.12379 A20 2.04988 0.00002 0.00000 0.00001 0.00001 2.04989 A21 2.04988 0.00002 0.00000 0.00001 0.00001 2.04989 A22 2.07475 0.00000 0.00000 -0.00036 -0.00036 2.07438 A23 2.08868 -0.00003 0.00000 -0.00058 -0.00058 2.08810 A24 2.00234 -0.00001 0.00000 -0.00068 -0.00068 2.00165 A25 1.80312 0.00004 0.00000 0.00130 0.00130 1.80442 A26 1.76284 0.00005 0.00000 0.00122 0.00123 1.76406 A27 1.59449 -0.00001 0.00000 0.00063 0.00063 1.59512 A28 1.80312 0.00004 0.00000 0.00130 0.00130 1.80442 A29 1.59449 -0.00001 0.00000 0.00063 0.00063 1.59512 A30 1.76284 0.00005 0.00000 0.00122 0.00123 1.76406 D1 3.07228 0.00001 0.00000 -0.00033 -0.00033 3.07194 D2 0.30302 0.00004 0.00000 0.00077 0.00077 0.30379 D3 -0.59710 -0.00008 0.00000 -0.00390 -0.00390 -0.60100 D4 2.91683 -0.00005 0.00000 -0.00280 -0.00280 2.91404 D5 -1.13264 0.00006 0.00000 0.00250 0.00250 -1.13015 D6 -3.07228 -0.00001 0.00000 0.00033 0.00033 -3.07194 D7 0.59710 0.00008 0.00000 0.00390 0.00390 0.60100 D8 1.63661 0.00003 0.00000 0.00139 0.00139 1.63800 D9 -0.30302 -0.00004 0.00000 -0.00077 -0.00077 -0.30379 D10 -2.91683 0.00005 0.00000 0.00280 0.00280 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D13 -2.17031 0.00000 0.00000 -0.00039 -0.00039 -2.17070 D14 2.17031 0.00000 0.00000 0.00039 0.00039 2.17070 D15 -2.01621 0.00000 0.00000 0.00041 0.00041 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09667 0.00000 0.00000 -0.00002 -0.00002 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01621 0.00000 0.00000 -0.00041 -0.00041 2.01580 D20 1.13264 -0.00006 0.00000 -0.00250 -0.00250 1.13015 D21 -1.63661 -0.00003 0.00000 -0.00139 -0.00139 -1.63800 D22 -0.59710 -0.00008 0.00000 -0.00390 -0.00390 -0.60100 D23 2.91683 -0.00005 0.00000 -0.00280 -0.00280 2.91404 D24 3.07228 0.00001 0.00000 -0.00033 -0.00033 3.07194 D25 0.30302 0.00004 0.00000 0.00077 0.00077 0.30379 D26 0.59710 0.00008 0.00000 0.00390 0.00390 0.60100 D27 -3.07228 -0.00001 0.00000 0.00033 0.00033 -3.07194 D28 -2.91683 0.00005 0.00000 0.00280 0.00280 -2.91404 D29 -0.30302 -0.00004 0.00000 -0.00077 -0.00077 -0.30379 D30 1.13264 -0.00006 0.00000 -0.00250 -0.00250 1.13015 D31 -1.63661 -0.00003 0.00000 -0.00139 -0.00139 -1.63800 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09667 0.00000 0.00000 -0.00002 -0.00002 -2.09669 D34 2.17031 0.00000 0.00000 0.00039 0.00039 2.17070 D35 -2.17031 0.00000 0.00000 -0.00039 -0.00039 -2.17070 D36 2.01621 0.00000 0.00000 -0.00041 -0.00041 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01621 0.00000 0.00000 0.00041 0.00041 -2.01580 D41 -1.13264 0.00006 0.00000 0.00250 0.00250 -1.13015 D42 1.63661 0.00003 0.00000 0.00139 0.00139 1.63800 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005168 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-2.003575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-3.0012042211,0.4264767318,2.3941164637|C,-1.6814453692,0.8331446 989,2.3680154257|C,-0.8267631688,0.4597046595,1.3492493092|C,-0.683636 3961,-1.6650658124,1.5795360108|C,-1.4958192275,-1.9225447999,2.666682 3423|C,-2.8580774484,-1.6982937401,2.6244031653|H,-3.6198627656,0.6824 369992,3.2337714315|H,-1.2385288657,1.1407326316,3.299537039|H,-1.0294 665042,-1.9628763164,3.6359121333|H,-3.381713684,-1.8593217946,1.70076 54295|H,-3.4493443683,-1.8489723839,3.5081304388|H,-3.5282406735,0.315 9261677,1.4650078806|H,0.2086941256,0.7409416946,1.3940649283|H,-1.220 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.00020647,-0.00001461,0.00023759,-0.00002285,-0.00009829,-0.00029203,- 0.00020205,-0.00000537,-0.00004957,0.00002273,0.00000163,-0.00005950,0 .00000150,-0.00000629,0.00005813,-0.00001125,0.00014177,0.00010726,0.0 0019530,-0.00001222,0.00005211,0.00001171,0.00015191,-0.00004338,0.000 21163,0.00002233,-0.00004914,0.00000942,0.00007141,-0.00004461,0.00025 031,0.00006126,0.00010603,0.00023399,0.00001548,0.00005254,-0.00000160 |||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 18:28:42 2011.