Entering Link 1 = C:\G03W\l1.exe PID= 4768. 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 14-Feb-2011 ****************************************** %chk=boat_qst2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=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=4,11=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=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=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 1.50886 1 124.80452 C 3 B2 2 A1 1 D1 0 C 4 B3 3 A2 2 D2 0 C 5 B4 4 A3 3 D3 0 H 1 B5 2 A4 3 D4 0 H 2 B6 3 A5 4 D5 0 H 5 B7 3 A6 4 D6 0 H 6 B8 5 A7 3 D7 0 H 6 B9 5 A8 3 D8 0 H 1 B10 2 A9 3 D9 0 H 3 B11 2 112.83838 1 4.87071 0 H 3 B12 1 A10 13 110.08454 0 H 3 B13 13 A11 14 D10 0 H 3 B14 13 A12 14 D11 0 Variables: B1 1.31607 B2 1.5528 B3 1.50885 B4 1.31608 B5 1.07337 B6 1.07693 B7 1.07693 B8 1.07337 B9 1.07465 B10 1.07465 B11 1.08478 B12 1.08556 B13 2.20632 B14 2.19291 A1 100. A2 100. A3 124.80502 A4 121.86475 A5 115.50701 A6 94.07161 A7 121.86426 A8 121.82349 A9 121.82306 A10 126.09287 A11 85.27241 A12 123.75599 D1 -114.65328 D2 0. D3 114.67543 D4 179.12926 D5 64.3342 D6 125.40647 D7 -127.35391 D8 52.82716 D9 -1.06346 D10 -122.78938 D11 -94.31779 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 1.31608 1 124.80502 C 1 B2 2 A1 3 D1 0 C 4 B3 1 A2 2 D2 0 C 5 B4 4 A3 1 D3 0 H 1 B5 2 A4 3 D4 0 H 2 B6 3 A5 6 D5 0 H 4 B7 6 A6 3 D6 0 H 6 B8 5 A7 4 D7 0 H 6 B9 5 A8 4 127.17759 0 H 1 B10 2 112.8423 3 -4.85508 0 H 3 B11 12 A9 11 D8 0 H 3 B12 13 A10 12 D9 0 H 4 B13 5 A11 3 D10 0 H 4 B14 5 A12 3 D11 0 Variables: B1 1.50885 B2 3.35919 B3 1.31607 B4 1.50886 B5 1.08557 B6 1.07693 B7 2.07254 B8 1.08478 B9 1.08556 B10 1.08479 B11 1.07337 B12 1.07465 B13 1.07465 B14 1.07337 A1 59.59848 A2 31.79969 A3 124.80452 A4 112.73091 A5 119.67988 A6 56.47451 A7 112.83838 A8 112.73612 A9 175.14665 A10 116.31202 A11 121.82306 A12 121.86475 D1 94.86062 D2 88.62799 D3 51.7345 D4 -127.15898 D5 127.15993 D6 71.14588 D7 4.87071 D8 -40.93118 D9 166.98468 D10 -96.92584 D11 83.26689 Iteration 1 RMS(Cart)= 0.10439153 RMS(Int)= 0.55283186 Iteration 2 RMS(Cart)= 0.07262184 RMS(Int)= 0.49725426 Iteration 3 RMS(Cart)= 0.06001632 RMS(Int)= 0.45132468 Iteration 4 RMS(Cart)= 0.05815592 RMS(Int)= 0.41086905 Iteration 5 RMS(Cart)= 0.05456808 RMS(Int)= 0.37548507 Iteration 6 RMS(Cart)= 0.05355579 RMS(Int)= 0.34558536 Iteration 7 RMS(Cart)= 0.04657479 RMS(Int)= 0.32227303 Iteration 8 RMS(Cart)= 0.04644957 RMS(Int)= 0.30327137 Iteration 9 RMS(Cart)= 0.05022416 RMS(Int)= 0.28390855 Iteration 10 RMS(Cart)= 0.03899563 RMS(Int)= 0.27108526 Iteration 11 RMS(Cart)= 0.03656499 RMS(Int)= 0.26187914 Iteration 12 RMS(Cart)= 0.03472688 RMS(Int)= 0.25521416 Iteration 13 RMS(Cart)= 0.02363306 RMS(Int)= 0.25142053 Iteration 14 RMS(Cart)= 0.01610307 RMS(Int)= 0.24881840 Iteration 15 RMS(Cart)= 0.01204919 RMS(Int)= 0.24715348 Iteration 16 RMS(Cart)= 0.00928410 RMS(Int)= 0.24612794 Iteration 17 RMS(Cart)= 0.00719017 RMS(Int)= 0.24550552 Iteration 18 RMS(Cart)= 0.00557043 RMS(Int)= 0.24513161 Iteration 19 RMS(Cart)= 0.00431177 RMS(Int)= 0.24490904 Iteration 20 RMS(Cart)= 0.00333386 RMS(Int)= 0.24477777 Iteration 21 RMS(Cart)= 0.00257518 RMS(Int)= 0.24470111 Iteration 22 RMS(Cart)= 0.00198755 RMS(Int)= 0.24465685 Iteration 23 RMS(Cart)= 0.00153306 RMS(Int)= 0.24463166 Iteration 24 RMS(Cart)= 0.00118193 RMS(Int)= 0.24461761 Iteration 25 RMS(Cart)= 0.00091091 RMS(Int)= 0.24460998 Iteration 26 RMS(Cart)= 0.00070184 RMS(Int)= 0.24460601 Iteration 27 RMS(Cart)= 0.00054066 RMS(Int)= 0.24460409 Iteration 28 RMS(Cart)= 0.00041643 RMS(Int)= 0.24460329 Iteration 29 RMS(Cart)= 0.00032071 RMS(Int)= 0.24460308 Iteration 30 RMS(Cart)= 0.00024697 RMS(Int)= 0.24460315 Iteration 31 RMS(Cart)= 0.00019017 RMS(Int)= 0.24460336 Iteration 32 RMS(Cart)= 0.00014643 RMS(Int)= 0.24460359 Iteration 33 RMS(Cart)= 0.00011275 RMS(Int)= 0.24460383 Iteration 34 RMS(Cart)= 0.00008681 RMS(Int)= 0.24460404 Iteration 35 RMS(Cart)= 0.00006684 RMS(Int)= 0.24460422 Iteration 36 RMS(Cart)= 0.00005146 RMS(Int)= 0.24460437 Iteration 37 RMS(Cart)= 0.00003962 RMS(Int)= 0.24460449 Iteration 38 RMS(Cart)= 0.00003050 RMS(Int)= 0.24460458 Iteration 39 RMS(Cart)= 0.00002348 RMS(Int)= 0.24460466 Iteration 40 RMS(Cart)= 0.00001808 RMS(Int)= 0.24460472 Iteration 41 RMS(Cart)= 0.00001392 RMS(Int)= 0.24460477 Iteration 42 RMS(Cart)= 0.00001072 RMS(Int)= 0.24460480 Iteration 43 RMS(Cart)= 0.00000825 RMS(Int)= 0.24460483 Iteration 44 RMS(Cart)= 0.00000635 RMS(Int)= 0.24460486 Iteration 45 RMS(Cart)= 0.00000489 RMS(Int)= 0.24460487 Iteration 46 RMS(Cart)= 0.00000377 RMS(Int)= 0.24460489 Iteration 47 RMS(Cart)= 0.00000290 RMS(Int)= 0.24460490 Iteration 48 RMS(Cart)= 0.00000223 RMS(Int)= 0.24460490 Iteration 49 RMS(Cart)= 0.00000172 RMS(Int)= 0.24460491 Iteration 50 RMS(Cart)= 0.00000132 RMS(Int)= 0.24460491 Iteration 51 RMS(Cart)= 0.00000102 RMS(Int)= 0.24460492 Iteration 52 RMS(Cart)= 0.00000078 RMS(Int)= 0.24460492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4131 1.3161 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4118 1.5089 1.3161 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3894 1.5528 3.2259 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0791 1.0848 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0801 1.0856 1.0747 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4131 1.5088 1.3161 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4118 1.3161 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0791 1.0734 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0801 1.0747 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3894 3.2259 1.5528 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.898 121.8647 112.7309 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 120.3052 121.8231 112.8423 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 112.9952 116.3119 107.7129 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 126.1539 124.8045 124.805 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 116.9114 119.6808 115.5067 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 116.9072 115.507 119.6799 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 85.4277 100.0 64.1097 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 171.4628 112.8384 121.8643 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 117.851 112.7361 121.8235 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 102.4861 112.3248 98.0637 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 156.706 111.2025 108.8397 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 54.3332 107.7144 116.312 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 78.3195 100.0 64.1215 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.6965 112.3289 108.8039 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 105.6827 111.2014 98.0957 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 120.3052 112.8423 121.8231 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.898 112.7309 121.8647 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 112.9952 107.7129 116.3119 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 126.1539 124.805 124.8045 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 116.9114 115.5067 119.6808 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 116.9072 119.6799 115.507 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 171.4628 121.8643 112.8384 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 117.851 121.8235 112.7361 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 54.3331 116.312 107.7144 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 78.3195 64.1215 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 105.6827 98.0957 111.2014 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.6965 108.8039 112.3289 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 85.4277 64.1097 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 102.4862 98.0637 112.3248 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 156.706 108.8397 111.2025 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -154.819 179.1293 -127.159 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.155 0.1811 53.9019 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.5249 -1.0635 -4.8551 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 178.4491 179.9884 176.2058 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -108.8451 -114.6533 -95.8745 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 92.9837 4.8707 -179.0919 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 70.2669 127.1776 1.0892 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 69.181 64.3342 83.0234 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -88.9902 -176.1418 -0.194 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -111.707 -53.8349 179.9871 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.6712 0.0 -0.0019 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.8821 119.9046 116.9942 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -118.4464 -119.2911 -121.5798 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 177.4301 -119.8983 121.5924 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -64.3589 0.0064 -121.4115 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 58.3126 120.8106 0.0145 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -177.343 119.2976 -116.9836 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -59.132 -120.7978 0.0125 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 63.5395 0.0065 121.4386 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 103.7634 114.6754 95.8624 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -74.2626 -64.2637 -83.0858 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.5249 -4.8551 -1.0635 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 178.4491 176.2058 179.9884 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -154.819 -127.159 179.1293 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.155 53.9019 0.1811 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 92.9837 -179.0919 4.8707 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 70.2669 1.0892 127.1776 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -88.9902 -0.194 -176.1418 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -111.707 179.9871 -53.8349 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 103.7634 95.8624 114.6754 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -74.2626 -83.0858 -64.2637 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.6712 -0.0019 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) 177.4301 121.5924 -119.8983 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) -177.343 -116.9836 119.2976 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -118.4464 -121.5798 -119.2911 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 58.3126 0.0145 120.8106 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 63.5395 121.4386 0.0065 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.8821 116.9942 119.9046 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -64.359 -121.4115 0.0064 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -59.132 0.0125 -120.7978 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -108.8451 -95.8745 -114.6533 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 69.181 83.0234 64.3342 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 -0.122760 -0.356837 0.041375 2 6 0 0.014552 -0.017553 1.406299 3 6 0 1.214093 0.340567 2.058902 4 6 0 1.041372 -1.787277 3.131998 5 6 0 -0.100936 -1.792838 2.300080 6 6 0 -0.244803 -2.501510 1.087592 7 1 0 -1.064639 -0.227572 -0.469908 8 1 0 -0.874411 -0.065463 2.012292 9 1 0 -0.928692 -1.174864 2.604559 10 1 0 -0.419156 -3.159831 0.250559 11 1 0 -0.322660 -3.577614 1.138266 12 1 0 0.727826 -0.303494 -0.621537 13 1 0 2.090081 0.765899 2.523819 14 1 0 1.655007 1.296112 1.815680 15 1 0 1.893140 -2.405914 2.892055 16 1 0 0.957569 -1.575950 4.187257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413148 0.000000 3 C 2.518723 1.411751 0.000000 4 C 3.599071 2.676625 2.389370 0.000000 5 C 2.676625 1.990935 2.517714 1.413147 0.000000 6 C 2.389370 2.517714 3.339045 2.518723 1.411751 7 H 1.079470 2.174606 3.451128 4.454401 3.324397 8 H 2.129411 1.076930 2.128117 2.808666 1.914395 9 H 2.808666 1.914395 2.680634 2.129411 1.076930 10 H 2.826373 3.376055 4.265020 3.509948 2.484043 11 H 3.408304 3.586027 4.308286 3.006802 2.141121 12 H 1.079719 2.168557 2.799290 4.048327 3.382431 13 H 3.509948 2.484043 1.079078 2.826372 3.376055 14 H 3.006802 2.141121 1.080106 3.408304 3.586027 15 H 4.048327 3.382431 2.949306 1.079719 2.168557 16 H 4.454401 3.324397 2.875541 1.079470 2.174606 6 7 8 9 10 6 C 0.000000 7 H 2.875541 0.000000 8 H 2.680634 2.494751 0.000000 9 H 2.128117 3.219968 1.258768 0.000000 10 H 1.079078 3.087695 3.589718 3.121063 0.000000 11 H 1.080106 3.789398 3.661087 2.879323 0.985839 12 H 2.949306 1.800468 3.092067 3.729750 3.199185 13 H 4.265020 4.461126 3.121063 3.589718 5.184143 14 H 4.308286 3.865488 2.879322 3.661087 5.158215 15 H 2.799290 4.979601 3.729750 3.092067 3.590628 16 H 3.451128 5.253250 3.219968 2.494751 4.461126 11 12 13 14 15 11 H 0.000000 12 H 3.862680 0.000000 13 H 5.158215 3.590628 0.000000 14 H 5.303138 3.059155 0.985839 0.000000 15 H 3.059155 4.257166 3.199184 3.862680 0.000000 16 H 3.865488 4.979601 3.087695 3.789398 1.800468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475468 1.735586 -0.169378 2 6 0 0.475468 0.874577 0.423387 3 6 0 1.631249 0.355434 -0.199269 4 6 0 0.475468 -1.735586 -0.169378 5 6 0 -0.475468 -0.874577 0.423387 6 6 0 -1.631249 -0.355434 -0.199269 7 1 0 -1.079811 2.394403 0.435588 8 1 0 0.284910 0.561205 1.435941 9 1 0 -0.284910 -0.561205 1.435941 10 1 0 -2.590651 -0.085811 -0.613107 11 1 0 -2.439404 -1.039290 -0.413407 12 1 0 -0.326156 2.103447 -1.173459 13 1 0 2.590651 0.085811 -0.613107 14 1 0 2.439404 1.039290 -0.413407 15 1 0 0.326156 -2.103447 -1.173459 16 1 0 1.079811 -2.394403 0.435588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361750 3.8254370 2.2976994 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5370984998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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= 4895620. SCF Done: E(RHF) = -230.960789439 A.U. after 15 cycles Convg = 0.4418D-08 -V/T = 1.9994 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= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 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= 5.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 117.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18842 -11.18748 -11.17409 -11.17398 -11.14854 Alpha occ. eigenvalues -- -11.14846 -1.10409 -1.01746 -0.94975 -0.92653 Alpha occ. eigenvalues -- -0.84186 -0.77256 -0.68617 -0.63995 -0.58180 Alpha occ. eigenvalues -- -0.57977 -0.53587 -0.50781 -0.48138 -0.38404 Alpha occ. eigenvalues -- -0.30137 -0.25539 -0.20228 Alpha virt. eigenvalues -- 0.01374 0.11355 0.25448 0.25631 0.26437 Alpha virt. eigenvalues -- 0.28313 0.32933 0.33338 0.34136 0.36363 Alpha virt. eigenvalues -- 0.39933 0.40393 0.50047 0.53181 0.54738 Alpha virt. eigenvalues -- 0.60990 0.63748 0.91884 0.93428 0.95522 Alpha virt. eigenvalues -- 0.98210 1.02153 1.04659 1.04832 1.05680 Alpha virt. eigenvalues -- 1.07351 1.08034 1.10938 1.15857 1.26094 Alpha virt. eigenvalues -- 1.28051 1.30336 1.30441 1.33220 1.33695 Alpha virt. eigenvalues -- 1.34699 1.36184 1.36622 1.37346 1.39607 Alpha virt. eigenvalues -- 1.40257 1.45770 1.46620 1.58600 1.65499 Alpha virt. eigenvalues -- 1.66950 1.83526 2.04924 2.15308 2.37026 Alpha virt. eigenvalues -- 2.96700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299081 0.488113 -0.115512 -0.005082 -0.052114 0.017984 2 C 0.488113 5.687266 0.429908 -0.052114 -0.427832 -0.050650 3 C -0.115512 0.429908 5.702715 0.017984 -0.050650 -0.021016 4 C -0.005082 -0.052114 0.017984 5.299081 0.488113 -0.115512 5 C -0.052114 -0.427832 -0.050650 0.488113 5.687266 0.429908 6 C 0.017984 -0.050650 -0.021016 -0.115512 0.429908 5.702715 7 H 0.371911 -0.044666 0.003837 0.000017 0.001121 -0.004489 8 H -0.065562 0.440675 -0.059033 0.009522 -0.057146 0.000955 9 H 0.009522 -0.057146 0.000955 -0.065562 0.440675 -0.059033 10 H -0.003213 -0.004618 -0.000097 0.001899 0.002436 0.379067 11 H 0.002066 0.005305 0.000087 -0.005812 -0.061152 0.249781 12 H 0.375818 -0.048630 0.007646 0.000328 0.000877 -0.004482 13 H 0.001899 0.002436 0.379067 -0.003213 -0.004618 -0.000097 14 H -0.005812 -0.061152 0.249781 0.002066 0.005305 0.000087 15 H 0.000328 0.000877 -0.004482 0.375818 -0.048630 0.007646 16 H 0.000017 0.001121 -0.004489 0.371911 -0.044666 0.003837 7 8 9 10 11 12 1 C 0.371911 -0.065562 0.009522 -0.003213 0.002066 0.375818 2 C -0.044666 0.440675 -0.057146 -0.004618 0.005305 -0.048630 3 C 0.003837 -0.059033 0.000955 -0.000097 0.000087 0.007646 4 C 0.000017 0.009522 -0.065562 0.001899 -0.005812 0.000328 5 C 0.001121 -0.057146 0.440675 0.002436 -0.061152 0.000877 6 C -0.004489 0.000955 -0.059033 0.379067 0.249781 -0.004482 7 H 0.487116 0.000746 -0.000297 -0.000630 0.000156 -0.025445 8 H 0.000746 0.519959 -0.056153 -0.000116 0.000000 0.002816 9 H -0.000297 -0.056153 0.519959 -0.000718 0.004004 -0.000276 10 H -0.000630 -0.000116 -0.000718 0.484175 -0.153627 0.000112 11 H 0.000156 0.000000 0.004004 -0.153627 0.768385 -0.000089 12 H -0.025445 0.002816 -0.000276 0.000112 -0.000089 0.482087 13 H -0.000036 -0.000718 -0.000116 0.000000 -0.000001 0.000002 14 H 0.000219 0.004004 0.000000 -0.000001 0.000001 0.000669 15 H -0.000001 -0.000276 0.002816 0.000002 0.000669 -0.000036 16 H 0.000000 -0.000297 0.000746 -0.000036 0.000219 -0.000001 13 14 15 16 1 C 0.001899 -0.005812 0.000328 0.000017 2 C 0.002436 -0.061152 0.000877 0.001121 3 C 0.379067 0.249781 -0.004482 -0.004489 4 C -0.003213 0.002066 0.375818 0.371911 5 C -0.004618 0.005305 -0.048630 -0.044666 6 C -0.000097 0.000087 0.007646 0.003837 7 H -0.000036 0.000219 -0.000001 0.000000 8 H -0.000718 0.004004 -0.000276 -0.000297 9 H -0.000116 0.000000 0.002816 0.000746 10 H 0.000000 -0.000001 0.000002 -0.000036 11 H -0.000001 0.000001 0.000669 0.000219 12 H 0.000002 0.000669 -0.000036 -0.000001 13 H 0.484175 -0.153627 0.000112 -0.000630 14 H -0.153627 0.768385 -0.000089 0.000156 15 H 0.000112 -0.000089 0.482087 -0.025445 16 H -0.000630 0.000156 -0.025445 0.487116 Mulliken atomic charges: 1 1 C -0.319444 2 C -0.308893 3 C -0.536700 4 C -0.319444 5 C -0.308893 6 C -0.536700 7 H 0.210441 8 H 0.260622 9 H 0.260622 10 H 0.295364 11 H 0.190006 12 H 0.208603 13 H 0.295364 14 H 0.190006 15 H 0.208603 16 H 0.210441 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099601 2 C -0.048271 3 C -0.051330 4 C 0.099601 5 C -0.048271 6 C -0.051330 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 0.209848 2 C -0.382105 3 C 0.038146 4 C 0.209861 5 C -0.382128 6 C 0.038147 7 H -0.019022 8 H -0.106761 9 H -0.106761 10 H 0.252847 11 H 0.092844 12 H -0.085805 13 H 0.252840 14 H 0.092877 15 H -0.085813 16 H -0.019019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.105021 2 C -0.488866 3 C 0.383863 4 C 0.105030 5 C -0.488889 6 C 0.383838 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): = 606.1363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5855 Tot= 0.5855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4779 YY= -40.2570 ZZ= -39.0365 XY= -0.3285 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4459 YY= -3.3332 ZZ= -2.1127 XY= -0.3285 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5016 XYY= 0.0000 XXY= 0.0000 XXZ= -14.9745 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1629 XYZ= -2.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2745 YYYY= -388.0964 ZZZZ= -86.2553 XXXY= 21.2603 XXXZ= 0.0000 YYYX= -30.3667 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.4729 XXZZ= -74.6590 YYZZ= -78.5861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7575 N-N= 2.275370984998D+02 E-N=-9.925155675914D+02 KE= 2.310979130987D+02 Symmetry A KE= 1.138042255505D+02 Symmetry B KE= 1.172936875482D+02 Exact polarizability: 167.450 32.851 139.958 0.000 0.000 43.803 Approx polarizability: 142.852 0.111 96.907 0.000 0.000 42.824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024640828 0.061908623 0.025624145 2 6 0.002890747 0.100492972 -0.056689749 3 6 -0.014019333 0.028475178 -0.007753133 4 6 -0.038304512 -0.057371385 -0.018377524 5 6 -0.003485387 -0.100295513 0.057005121 6 6 -0.013810208 -0.019233947 0.022512706 7 1 -0.002702799 -0.022216331 0.010298661 8 1 0.009883441 0.040544949 -0.040398276 9 1 0.015764799 -0.049061845 0.026795570 10 1 -0.056243069 0.072745310 -0.062826778 11 1 0.081376769 -0.052869767 0.074169611 12 1 0.002490148 -0.002697824 0.006935436 13 1 -0.011420838 -0.050276461 0.098712759 14 1 0.004278610 0.024426571 -0.119597483 15 1 -0.002910185 0.002837304 -0.006712666 16 1 0.001570989 0.022592166 -0.009698399 ------------------------------------------------------------------- Cartesian Forces: Max 0.119597483 RMS 0.046028909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099268234 RMS 0.034447351 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 --- -0.02005 -0.09152 -0.06990 -0.05979 -0.04977 Eigenvalues --- -0.04211 -0.35349 -0.01101 0.00234 0.01928 Eigenvalues --- 0.01973 0.01989 0.02306 0.02997 0.03651 Eigenvalues --- 0.04219 0.04303 0.05227 0.06026 0.06046 Eigenvalues --- 0.07869 0.09035 0.10945 0.11757 0.13039 Eigenvalues --- 0.14518 0.15441 0.25261 0.31449 0.31966 Eigenvalues --- 0.32582 0.33497 0.34787 0.38115 0.38187 Eigenvalues --- 0.38559 0.38654 0.39839 0.40169 0.40530 Eigenvalues --- 0.46030 0.693511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00057 0.00208 0.00173 -0.05767 0.00000 R6 R7 R8 R9 R10 1 0.25346 -0.00194 -0.00186 0.00057 -0.00173 R11 R12 R13 R14 R15 1 -0.00208 0.05767 0.00000 0.00194 0.00186 R16 A1 A2 A3 A4 1 -0.25346 -0.02698 0.00680 -0.01522 0.04627 A5 A6 A7 A8 A9 1 -0.03060 -0.01579 -0.05870 -0.00030 0.03047 A10 A11 A12 A13 A14 1 0.04205 0.02388 -0.00419 -0.03825 -0.02634 A15 A16 A17 A18 A19 1 -0.00901 -0.00680 0.02698 0.01522 -0.04627 A20 A21 A22 A23 A24 1 0.03060 0.01579 0.00030 -0.03047 0.00419 A25 A26 A27 A28 A29 1 0.03825 0.00901 0.02634 0.05870 -0.04205 A30 D1 D2 D3 D4 1 -0.02388 0.08704 0.09214 0.00108 0.00619 D5 D6 D7 D8 D9 1 -0.00042 0.29838 -0.12595 -0.00578 0.29302 D10 D11 D12 D13 D14 1 -0.13131 -0.05583 -0.07441 -0.07677 -0.09871 D15 D16 D17 D18 D19 1 -0.11729 -0.11965 0.22634 0.20775 0.20540 D20 D21 D22 D23 D24 1 -0.05233 -0.05743 -0.00108 -0.00619 -0.08704 D25 D26 D27 D28 D29 1 -0.09214 -0.29838 0.12595 -0.29302 0.13131 D30 D31 D32 D33 D34 1 0.05233 0.05743 0.05583 0.09871 -0.22634 D35 D36 D37 D38 D39 1 0.07677 0.11965 -0.20540 0.07441 0.11729 D40 D41 D42 1 -0.20775 0.00042 0.00578 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00057 -0.00057 0.00000 -0.02005 2 R2 0.00208 0.00208 -0.00787 -0.09152 3 R3 0.00173 0.00173 0.02691 -0.06990 4 R4 -0.05767 -0.05767 0.00000 -0.05979 5 R5 0.00000 0.00000 -0.00659 -0.04977 6 R6 0.25346 0.25346 0.00000 -0.04211 7 R7 -0.00194 -0.00194 0.00000 -0.35349 8 R8 -0.00186 -0.00186 0.01536 -0.01101 9 R9 0.00057 0.00057 0.00000 0.00234 10 R10 -0.00173 -0.00173 -0.02656 0.01928 11 R11 -0.00208 -0.00208 0.00000 0.01973 12 R12 0.05767 0.05767 0.01783 0.01989 13 R13 0.00000 0.00000 0.00000 0.02306 14 R14 0.00194 0.00194 0.01574 0.02997 15 R15 0.00186 0.00186 0.00000 0.03651 16 R16 -0.25346 -0.25346 0.03613 0.04219 17 A1 -0.02698 -0.02698 0.01382 0.04303 18 A2 0.00680 0.00680 0.00000 0.05227 19 A3 -0.01522 -0.01522 0.00000 0.06026 20 A4 0.04627 0.04627 0.00284 0.06046 21 A5 -0.03060 -0.03060 0.03470 0.07869 22 A6 -0.01579 -0.01579 0.00000 0.09035 23 A7 -0.05870 -0.05870 0.00000 0.10945 24 A8 -0.00030 -0.00030 0.04266 0.11757 25 A9 0.03047 0.03047 -0.00762 0.13039 26 A10 0.04205 0.04205 0.00000 0.14518 27 A11 0.02388 0.02388 -0.01710 0.15441 28 A12 -0.00419 -0.00419 0.00000 0.25261 29 A13 -0.03825 -0.03825 0.02638 0.31449 30 A14 -0.02634 -0.02634 0.00000 0.31966 31 A15 -0.00901 -0.00901 -0.01168 0.32582 32 A16 -0.00680 -0.00680 0.00000 0.33497 33 A17 0.02698 0.02698 0.02853 0.34787 34 A18 0.01522 0.01522 0.00000 0.38115 35 A19 -0.04627 -0.04627 -0.00200 0.38187 36 A20 0.03060 0.03060 0.00000 0.38559 37 A21 0.01579 0.01579 -0.00403 0.38654 38 A22 0.00030 0.00030 0.00000 0.39839 39 A23 -0.03047 -0.03047 0.03347 0.40169 40 A24 0.00419 0.00419 0.00000 0.40530 41 A25 0.03825 0.03825 -0.03542 0.46030 42 A26 0.00901 0.00901 -0.12185 0.69351 43 A27 0.02634 0.02634 0.000001000.00000 44 A28 0.05870 0.05870 0.000001000.00000 45 A29 -0.04205 -0.04205 0.000001000.00000 46 A30 -0.02388 -0.02388 0.000001000.00000 47 D1 0.08704 0.08704 0.000001000.00000 48 D2 0.09214 0.09214 0.000001000.00000 49 D3 0.00108 0.00108 0.000001000.00000 50 D4 0.00619 0.00619 0.000001000.00000 51 D5 -0.00042 -0.00042 0.000001000.00000 52 D6 0.29838 0.29838 0.000001000.00000 53 D7 -0.12595 -0.12595 0.000001000.00000 54 D8 -0.00578 -0.00578 0.000001000.00000 55 D9 0.29302 0.29302 0.000001000.00000 56 D10 -0.13131 -0.13131 0.000001000.00000 57 D11 -0.05583 -0.05583 0.000001000.00000 58 D12 -0.07441 -0.07441 0.000001000.00000 59 D13 -0.07677 -0.07677 0.000001000.00000 60 D14 -0.09871 -0.09871 0.000001000.00000 61 D15 -0.11729 -0.11729 0.000001000.00000 62 D16 -0.11965 -0.11965 0.000001000.00000 63 D17 0.22634 0.22634 0.000001000.00000 64 D18 0.20775 0.20775 0.000001000.00000 65 D19 0.20540 0.20540 0.000001000.00000 66 D20 -0.05233 -0.05233 0.000001000.00000 67 D21 -0.05743 -0.05743 0.000001000.00000 68 D22 -0.00108 -0.00108 0.000001000.00000 69 D23 -0.00619 -0.00619 0.000001000.00000 70 D24 -0.08704 -0.08704 0.000001000.00000 71 D25 -0.09214 -0.09214 0.000001000.00000 72 D26 -0.29838 -0.29838 0.000001000.00000 73 D27 0.12595 0.12595 0.000001000.00000 74 D28 -0.29302 -0.29302 0.000001000.00000 75 D29 0.13131 0.13131 0.000001000.00000 76 D30 0.05233 0.05233 0.000001000.00000 77 D31 0.05743 0.05743 0.000001000.00000 78 D32 0.05583 0.05583 0.000001000.00000 79 D33 0.09871 0.09871 0.000001000.00000 80 D34 -0.22634 -0.22634 0.000001000.00000 81 D35 0.07677 0.07677 0.000001000.00000 82 D36 0.11965 0.11965 0.000001000.00000 83 D37 -0.20540 -0.20540 0.000001000.00000 84 D38 0.07441 0.07441 0.000001000.00000 85 D39 0.11729 0.11729 0.000001000.00000 86 D40 -0.20775 -0.20775 0.000001000.00000 87 D41 0.00042 0.00042 0.000001000.00000 88 D42 0.00578 0.00578 0.000001000.00000 RFO step: Lambda0=1.387778781D-17 Lambda=-9.98253409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.05678314 RMS(Int)= 0.00356764 Iteration 2 RMS(Cart)= 0.00188717 RMS(Int)= 0.00090536 Iteration 3 RMS(Cart)= 0.00002382 RMS(Int)= 0.00090459 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00090459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67046 -0.08234 0.00000 -0.03482 -0.03402 2.63644 R2 2.03990 -0.00518 0.00000 -0.00050 -0.00050 2.03940 R3 2.04037 -0.00243 0.00000 -0.00054 -0.00054 2.03983 R4 2.66782 -0.02837 0.00000 0.01156 0.01082 2.67864 R5 2.03510 -0.03269 0.00000 0.00416 0.00416 2.03926 R6 4.51525 0.09927 0.00000 0.03469 0.03466 4.54991 R7 2.03916 0.01344 0.00000 -0.00156 -0.00156 2.03760 R8 2.04110 0.05029 0.00000 0.00380 0.00380 2.04491 R9 2.67046 -0.08234 0.00000 -0.03482 -0.03402 2.63644 R10 2.04037 -0.00243 0.00000 -0.00054 -0.00054 2.03983 R11 2.03990 -0.00518 0.00000 -0.00050 -0.00050 2.03940 R12 2.66782 -0.02837 0.00000 0.01156 0.01082 2.67864 R13 2.03510 -0.03269 0.00000 0.00416 0.00416 2.03926 R14 2.03916 0.01344 0.00000 -0.00156 -0.00156 2.03760 R15 2.04110 0.05029 0.00000 0.00380 0.00380 2.04491 R16 4.51525 0.09927 0.00000 0.03469 0.03466 4.54991 A1 2.11007 0.00306 0.00000 -0.01064 -0.01203 2.09804 A2 2.09972 -0.00901 0.00000 0.02350 0.02399 2.12371 A3 1.97214 0.00945 0.00000 0.00092 0.00108 1.97322 A4 2.20180 0.03496 0.00000 -0.00838 -0.00806 2.19374 A5 2.04049 -0.03377 0.00000 -0.04715 -0.04729 1.99320 A6 2.04041 -0.00170 0.00000 0.05531 0.05510 2.09552 A7 1.49099 0.04228 0.00000 0.04082 0.03887 1.52987 A8 2.99259 0.01833 0.00000 0.05638 0.05725 3.04984 A9 2.05689 -0.05954 0.00000 0.00335 0.00354 2.06043 A10 1.78872 -0.05763 0.00000 -0.09083 -0.09061 1.69811 A11 2.73504 0.01664 0.00000 -0.04547 -0.04545 2.68959 A12 0.94829 0.07540 0.00000 0.04791 0.04874 0.99703 A13 1.36693 0.01589 0.00000 -0.03807 -0.03688 1.33005 A14 1.93202 -0.03296 0.00000 0.01976 0.01895 1.95096 A15 1.84451 0.00835 0.00000 -0.01085 -0.01096 1.83355 A16 2.09972 -0.00901 0.00000 0.02350 0.02399 2.12371 A17 2.11007 0.00306 0.00000 -0.01064 -0.01203 2.09804 A18 1.97214 0.00945 0.00000 0.00092 0.00108 1.97322 A19 2.20180 0.03496 0.00000 -0.00838 -0.00806 2.19374 A20 2.04049 -0.03377 0.00000 -0.04715 -0.04729 1.99320 A21 2.04041 -0.00170 0.00000 0.05531 0.05510 2.09552 A22 2.99259 0.01833 0.00000 0.05638 0.05725 3.04984 A23 2.05689 -0.05954 0.00000 0.00335 0.00354 2.06043 A24 0.94829 0.07540 0.00000 0.04791 0.04874 0.99703 A25 1.36693 0.01589 0.00000 -0.03807 -0.03688 1.33005 A26 1.84451 0.00835 0.00000 -0.01085 -0.01096 1.83355 A27 1.93202 -0.03296 0.00000 0.01976 0.01895 1.95096 A28 1.49099 0.04228 0.00000 0.04082 0.03887 1.52987 A29 1.78872 -0.05763 0.00000 -0.09083 -0.09061 1.69811 A30 2.73504 0.01664 0.00000 -0.04547 -0.04545 2.68959 D1 -2.70210 -0.03198 0.00000 -0.02469 -0.02439 -2.72650 D2 0.47394 -0.01348 0.00000 -0.01776 -0.01773 0.45621 D3 -0.06152 -0.02132 0.00000 0.00747 0.00723 -0.05429 D4 3.11452 -0.00283 0.00000 0.01439 0.01390 3.12842 D5 -1.89970 0.04546 0.00000 0.01764 0.01862 -1.88109 D6 1.62287 0.01813 0.00000 -0.01946 -0.01957 1.60330 D7 1.22639 0.02799 0.00000 -0.02085 -0.02298 1.20340 D8 1.20744 0.02640 0.00000 0.00893 0.00974 1.21717 D9 -1.55317 -0.00093 0.00000 -0.02818 -0.02845 -1.58162 D10 -1.94966 0.00894 0.00000 -0.02957 -0.03186 -1.98152 D11 0.01171 -0.01211 0.00000 -0.05987 -0.05946 -0.04775 D12 2.07488 -0.01565 0.00000 -0.04747 -0.04635 2.02853 D13 -2.06728 -0.01790 0.00000 -0.04180 -0.04110 -2.10837 D14 3.09674 -0.00061 0.00000 -0.03222 -0.03395 3.06279 D15 -1.12328 -0.00415 0.00000 -0.01981 -0.02084 -1.14411 D16 1.01775 -0.00640 0.00000 -0.01415 -0.01558 1.00216 D17 -3.09522 0.02939 0.00000 0.02252 0.02144 -3.07378 D18 -1.03205 0.02585 0.00000 0.03492 0.03456 -0.99749 D19 1.10897 0.02360 0.00000 0.04059 0.03981 1.14878 D20 1.81101 -0.05049 0.00000 0.00870 0.00756 1.81857 D21 -1.29613 -0.03200 0.00000 0.01562 0.01422 -1.28191 D22 -0.06152 -0.02132 0.00000 0.00747 0.00723 -0.05429 D23 3.11452 -0.00283 0.00000 0.01439 0.01390 3.12842 D24 -2.70210 -0.03198 0.00000 -0.02469 -0.02439 -2.72650 D25 0.47394 -0.01348 0.00000 -0.01776 -0.01773 0.45621 D26 1.62287 0.01813 0.00000 -0.01946 -0.01957 1.60330 D27 1.22639 0.02799 0.00000 -0.02085 -0.02298 1.20340 D28 -1.55317 -0.00093 0.00000 -0.02818 -0.02845 -1.58162 D29 -1.94966 0.00894 0.00000 -0.02957 -0.03186 -1.98152 D30 1.81101 -0.05049 0.00000 0.00870 0.00756 1.81857 D31 -1.29613 -0.03200 0.00000 0.01562 0.01422 -1.28191 D32 0.01171 -0.01211 0.00000 -0.05987 -0.05946 -0.04775 D33 3.09674 -0.00061 0.00000 -0.03222 -0.03395 3.06279 D34 -3.09522 0.02939 0.00000 0.02252 0.02144 -3.07378 D35 -2.06728 -0.01790 0.00000 -0.04180 -0.04110 -2.10837 D36 1.01775 -0.00640 0.00000 -0.01415 -0.01558 1.00216 D37 1.10897 0.02360 0.00000 0.04059 0.03981 1.14878 D38 2.07488 -0.01565 0.00000 -0.04747 -0.04635 2.02853 D39 -1.12328 -0.00415 0.00000 -0.01981 -0.02084 -1.14411 D40 -1.03205 0.02585 0.00000 0.03492 0.03456 -0.99749 D41 -1.89970 0.04546 0.00000 0.01764 0.01862 -1.88109 D42 1.20744 0.02640 0.00000 0.00893 0.00974 1.21717 Item Value Threshold Converged? Maximum Force 0.099268 0.000450 NO RMS Force 0.034447 0.000300 NO Maximum Displacement 0.226250 0.001800 NO RMS Displacement 0.056910 0.001200 NO Predicted change in Energy=-4.419467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101113 -0.348057 0.010632 2 6 0 -0.017351 -0.022119 1.364583 3 6 0 1.166097 0.337447 2.056972 4 6 0 1.070080 -1.812780 3.136034 5 6 0 -0.080909 -1.784328 2.348094 6 6 0 -0.262829 -2.476467 1.124538 7 1 0 -1.035393 -0.236597 -0.517927 8 1 0 -0.952774 -0.099780 1.897005 9 1 0 -0.858700 -1.137768 2.724285 10 1 0 -0.439264 -3.077312 0.246766 11 1 0 -0.333282 -3.555832 1.156007 12 1 0 0.760107 -0.300019 -0.638341 13 1 0 2.044797 0.705094 2.562293 14 1 0 1.626444 1.287341 1.818721 15 1 0 1.918406 -2.428498 2.878339 16 1 0 1.011267 -1.594467 4.191287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395147 0.000000 3 C 2.502647 1.417476 0.000000 4 C 3.644892 2.743540 2.407710 0.000000 5 C 2.743540 2.019088 2.478246 1.395147 0.000000 6 C 2.407710 2.478246 3.290801 2.502647 1.417476 7 H 1.079203 2.150873 3.436014 4.502088 3.394199 8 H 2.084555 1.079129 2.169417 2.926003 1.949700 9 H 2.926003 1.949700 2.592560 2.084555 1.079129 10 H 2.760242 3.280507 4.185045 3.496431 2.493151 11 H 3.414031 3.553933 4.268195 2.988003 2.150114 12 H 1.079432 2.166420 2.799269 4.078043 3.439372 13 H 3.496431 2.493151 1.078252 2.760242 3.280507 14 H 2.988003 2.150114 1.082120 3.414031 3.553933 15 H 4.078043 3.439372 2.981789 1.079432 2.166420 16 H 4.502088 3.394199 2.882978 1.079203 2.150873 6 7 8 9 10 6 C 0.000000 7 H 2.882978 0.000000 8 H 2.592560 2.420216 0.000000 9 H 2.169417 3.369758 1.330661 0.000000 10 H 1.078252 3.001630 3.442771 3.174250 0.000000 11 H 1.082120 3.783164 3.588474 2.929607 1.032924 12 H 2.981789 1.800651 3.066275 3.824868 3.152024 13 H 4.185045 4.456693 3.174250 3.442771 5.083189 14 H 4.268195 3.855864 2.929607 3.588474 5.078227 15 H 2.799269 5.006394 3.824868 3.066275 3.592317 16 H 3.436014 5.311245 3.369758 2.420216 4.456693 11 12 13 14 15 11 H 0.000000 12 H 3.874984 0.000000 13 H 5.078227 3.592317 0.000000 14 H 5.266502 3.050804 1.032924 0.000000 15 H 3.050804 4.270728 3.152024 3.874984 0.000000 16 H 3.855864 5.006394 3.001630 3.783164 1.800651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449158 1.766230 -0.202610 2 6 0 0.449158 0.904122 0.426861 3 6 0 1.609201 0.343241 -0.163859 4 6 0 0.449158 -1.766230 -0.202610 5 6 0 -0.449158 -0.904122 0.426861 6 6 0 -1.609201 -0.343241 -0.163859 7 1 0 -1.062081 2.433992 0.383135 8 1 0 0.176196 0.641576 1.437347 9 1 0 -0.176196 -0.641576 1.437347 10 1 0 -2.541588 0.005633 -0.578069 11 1 0 -2.433920 -1.005008 -0.393826 12 1 0 -0.287400 2.115935 -1.210933 13 1 0 2.541588 -0.005633 -0.578069 14 1 0 2.433920 1.005008 -0.393826 15 1 0 0.287400 -2.115935 -1.210933 16 1 0 1.062081 -2.433992 0.383135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4575359 3.7197530 2.2925589 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4787659057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.004306292 A.U. after 13 cycles Convg = 0.9896D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023533338 0.058731491 0.015941849 2 6 0.003135177 0.087791353 -0.049216427 3 6 -0.008311448 0.040675578 -0.011985155 4 6 -0.029892059 -0.056619979 -0.012569461 5 6 -0.003013095 -0.087831892 0.049151680 6 6 -0.013911329 -0.033296160 0.023771146 7 1 -0.002566019 -0.022672231 0.009164269 8 1 0.008865079 0.030163152 -0.033595841 9 1 0.015089159 -0.038117528 0.020891560 10 1 -0.056757451 0.078745777 -0.057458573 11 1 0.078027821 -0.048597905 0.071968950 12 1 0.002585189 -0.002055302 0.007163208 13 1 -0.018601486 -0.053721674 0.097425663 14 1 0.002452949 0.021873018 -0.114652436 15 1 -0.003348900 0.002308904 -0.006758170 16 1 0.002713076 0.022623398 -0.009242262 ------------------------------------------------------------------- Cartesian Forces: Max 0.114652436 RMS 0.043493920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090349092 RMS 0.031447043 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 --- -0.02036 -0.07874 -0.06819 -0.05933 -0.04674 Eigenvalues --- -0.04219 -0.35305 -0.00976 0.00234 0.01918 Eigenvalues --- 0.01972 0.02025 0.02305 0.03002 0.03644 Eigenvalues --- 0.04049 0.04390 0.05228 0.06025 0.06046 Eigenvalues --- 0.07928 0.09040 0.10943 0.11740 0.13027 Eigenvalues --- 0.14502 0.15416 0.25265 0.31433 0.31965 Eigenvalues --- 0.32713 0.33497 0.34806 0.38115 0.38186 Eigenvalues --- 0.38559 0.38654 0.39835 0.40150 0.40521 Eigenvalues --- 0.45995 0.710281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00078 0.00209 0.00174 -0.05937 0.00000 R6 R7 R8 R9 R10 1 0.25494 -0.00196 -0.00187 0.00078 -0.00174 R11 R12 R13 R14 R15 1 -0.00209 0.05937 0.00000 0.00196 0.00187 R16 A1 A2 A3 A4 1 -0.25494 -0.02842 0.00966 -0.01468 0.05468 A5 A6 A7 A8 A9 1 -0.03494 -0.01990 -0.05945 0.00533 0.02905 A10 A11 A12 A13 A14 1 0.04547 0.01384 -0.00803 -0.03983 -0.02280 A15 A16 A17 A18 A19 1 -0.01095 -0.00966 0.02842 0.01468 -0.05468 A20 A21 A22 A23 A24 1 0.03494 0.01990 -0.00533 -0.02905 0.00803 A25 A26 A27 A28 A29 1 0.03983 0.01095 0.02280 0.05945 -0.04547 A30 D1 D2 D3 D4 1 -0.01384 0.08723 0.09265 -0.00060 0.00482 D5 D6 D7 D8 D9 1 0.00726 0.29510 -0.13520 0.00137 0.28920 D10 D11 D12 D13 D14 1 -0.14110 -0.06115 -0.08299 -0.08538 -0.08458 D15 D16 D17 D18 D19 1 -0.10642 -0.10881 0.22967 0.20783 0.20545 D20 D21 D22 D23 D24 1 -0.04830 -0.05373 0.00060 -0.00482 -0.08723 D25 D26 D27 D28 D29 1 -0.09265 -0.29510 0.13520 -0.28920 0.14110 D30 D31 D32 D33 D34 1 0.04830 0.05373 0.06115 0.08458 -0.22967 D35 D36 D37 D38 D39 1 0.08538 0.10881 -0.20545 0.08299 0.10642 D40 D41 D42 1 -0.20783 -0.00726 -0.00137 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00078 -0.00078 0.00000 -0.02036 2 R2 0.00209 0.00209 0.01764 -0.07874 3 R3 0.00174 0.00174 -0.02603 -0.06819 4 R4 -0.05937 -0.05937 0.00000 -0.05933 5 R5 0.00000 0.00000 -0.01059 -0.04674 6 R6 0.25494 0.25494 0.00000 -0.04219 7 R7 -0.00196 -0.00196 0.00000 -0.35305 8 R8 -0.00187 -0.00187 0.01509 -0.00976 9 R9 0.00078 0.00078 0.00000 0.00234 10 R10 -0.00174 -0.00174 -0.02861 0.01918 11 R11 -0.00209 -0.00209 0.00000 0.01972 12 R12 0.05937 0.05937 -0.01604 0.02025 13 R13 0.00000 0.00000 0.00000 0.02305 14 R14 0.00196 0.00196 0.01698 0.03002 15 R15 0.00187 0.00187 0.00000 0.03644 16 R16 -0.25494 -0.25494 0.03371 0.04049 17 A1 -0.02842 -0.02842 0.00878 0.04390 18 A2 0.00966 0.00966 0.00000 0.05228 19 A3 -0.01468 -0.01468 0.00000 0.06025 20 A4 0.05468 0.05468 0.00254 0.06046 21 A5 -0.03494 -0.03494 0.03186 0.07928 22 A6 -0.01990 -0.01990 0.00000 0.09040 23 A7 -0.05945 -0.05945 0.00000 0.10943 24 A8 0.00533 0.00533 0.03970 0.11740 25 A9 0.02905 0.02905 -0.00570 0.13027 26 A10 0.04547 0.04547 0.00000 0.14502 27 A11 0.01384 0.01384 -0.01474 0.15416 28 A12 -0.00803 -0.00803 0.00000 0.25265 29 A13 -0.03983 -0.03983 0.02447 0.31433 30 A14 -0.02280 -0.02280 0.00000 0.31965 31 A15 -0.01095 -0.01095 -0.00846 0.32713 32 A16 -0.00966 -0.00966 0.00000 0.33497 33 A17 0.02842 0.02842 0.02570 0.34806 34 A18 0.01468 0.01468 0.00000 0.38115 35 A19 -0.05468 -0.05468 -0.00190 0.38186 36 A20 0.03494 0.03494 0.00000 0.38559 37 A21 0.01990 0.01990 -0.00362 0.38654 38 A22 -0.00533 -0.00533 0.00000 0.39835 39 A23 -0.02905 -0.02905 0.03063 0.40150 40 A24 0.00803 0.00803 0.00000 0.40521 41 A25 0.03983 0.03983 -0.03262 0.45995 42 A26 0.01095 0.01095 -0.10795 0.71028 43 A27 0.02280 0.02280 0.000001000.00000 44 A28 0.05945 0.05945 0.000001000.00000 45 A29 -0.04547 -0.04547 0.000001000.00000 46 A30 -0.01384 -0.01384 0.000001000.00000 47 D1 0.08723 0.08723 0.000001000.00000 48 D2 0.09265 0.09265 0.000001000.00000 49 D3 -0.00060 -0.00060 0.000001000.00000 50 D4 0.00482 0.00482 0.000001000.00000 51 D5 0.00726 0.00726 0.000001000.00000 52 D6 0.29510 0.29510 0.000001000.00000 53 D7 -0.13520 -0.13520 0.000001000.00000 54 D8 0.00137 0.00137 0.000001000.00000 55 D9 0.28920 0.28920 0.000001000.00000 56 D10 -0.14110 -0.14110 0.000001000.00000 57 D11 -0.06115 -0.06115 0.000001000.00000 58 D12 -0.08299 -0.08299 0.000001000.00000 59 D13 -0.08538 -0.08538 0.000001000.00000 60 D14 -0.08458 -0.08458 0.000001000.00000 61 D15 -0.10642 -0.10642 0.000001000.00000 62 D16 -0.10881 -0.10881 0.000001000.00000 63 D17 0.22967 0.22967 0.000001000.00000 64 D18 0.20783 0.20783 0.000001000.00000 65 D19 0.20545 0.20545 0.000001000.00000 66 D20 -0.04830 -0.04830 0.000001000.00000 67 D21 -0.05373 -0.05373 0.000001000.00000 68 D22 0.00060 0.00060 0.000001000.00000 69 D23 -0.00482 -0.00482 0.000001000.00000 70 D24 -0.08723 -0.08723 0.000001000.00000 71 D25 -0.09265 -0.09265 0.000001000.00000 72 D26 -0.29510 -0.29510 0.000001000.00000 73 D27 0.13520 0.13520 0.000001000.00000 74 D28 -0.28920 -0.28920 0.000001000.00000 75 D29 0.14110 0.14110 0.000001000.00000 76 D30 0.04830 0.04830 0.000001000.00000 77 D31 0.05373 0.05373 0.000001000.00000 78 D32 0.06115 0.06115 0.000001000.00000 79 D33 0.08458 0.08458 0.000001000.00000 80 D34 -0.22967 -0.22967 0.000001000.00000 81 D35 0.08538 0.08538 0.000001000.00000 82 D36 0.10881 0.10881 0.000001000.00000 83 D37 -0.20545 -0.20545 0.000001000.00000 84 D38 0.08299 0.08299 0.000001000.00000 85 D39 0.10642 0.10642 0.000001000.00000 86 D40 -0.20783 -0.20783 0.000001000.00000 87 D41 -0.00726 -0.00726 0.000001000.00000 88 D42 -0.00137 -0.00137 0.000001000.00000 RFO step: Lambda0=1.214306433D-17 Lambda=-9.84292468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.00322906 RMS(Int)= 0.02872867 Iteration 2 RMS(Cart)= 0.00053783 RMS(Int)= 0.02819225 Iteration 3 RMS(Cart)= 0.00051413 RMS(Int)= 0.02767907 Iteration 4 RMS(Cart)= 0.00049214 RMS(Int)= 0.02718747 Iteration 5 RMS(Cart)= 0.00047170 RMS(Int)= 0.02671595 Iteration 6 RMS(Cart)= 0.00045264 RMS(Int)= 0.02626318 Iteration 7 RMS(Cart)= 0.00043484 RMS(Int)= 0.02582792 Iteration 8 RMS(Cart)= 0.00041819 RMS(Int)= 0.02540909 Iteration 9 RMS(Cart)= 0.00040257 RMS(Int)= 0.02500566 Iteration 10 RMS(Cart)= 0.00038790 RMS(Int)= 0.02461672 Iteration 11 RMS(Cart)= 0.00037409 RMS(Int)= 0.02424142 Iteration 12 RMS(Cart)= 0.00036109 RMS(Int)= 0.02387898 Iteration 13 RMS(Cart)= 0.00034881 RMS(Int)= 0.02352870 Iteration 14 RMS(Cart)= 0.00033720 RMS(Int)= 0.02318992 Iteration 15 RMS(Cart)= 0.00032622 RMS(Int)= 0.02286202 Iteration 16 RMS(Cart)= 0.00031581 RMS(Int)= 0.02254445 Iteration 17 RMS(Cart)= 0.00030594 RMS(Int)= 0.02223667 Iteration 18 RMS(Cart)= 0.00029656 RMS(Int)= 0.02193822 Iteration 19 RMS(Cart)= 0.00028764 RMS(Int)= 0.02164864 Iteration 20 RMS(Cart)= 0.00027915 RMS(Int)= 0.02136749 Iteration 21 RMS(Cart)= 0.00027106 RMS(Int)= 0.02109440 Iteration 22 RMS(Cart)= 0.00026334 RMS(Int)= 0.02082900 Iteration 23 RMS(Cart)= 0.00025598 RMS(Int)= 0.02057093 Iteration 24 RMS(Cart)= 0.00024894 RMS(Int)= 0.02031989 Iteration 25 RMS(Cart)= 0.00024221 RMS(Int)= 0.02007555 Iteration 26 RMS(Cart)= 0.00023577 RMS(Int)= 0.01983765 Iteration 27 RMS(Cart)= 0.00022960 RMS(Int)= 0.01960590 Iteration 28 RMS(Cart)= 0.00022369 RMS(Int)= 0.01938007 Iteration 29 RMS(Cart)= 0.00021801 RMS(Int)= 0.01915991 Iteration 30 RMS(Cart)= 0.00021257 RMS(Int)= 0.01894519 Iteration 31 RMS(Cart)= 0.00020734 RMS(Int)= 0.01873570 Iteration 32 RMS(Cart)= 0.00020231 RMS(Int)= 0.01853125 Iteration 33 RMS(Cart)= 0.00019747 RMS(Int)= 0.01833164 Iteration 34 RMS(Cart)= 0.00019282 RMS(Int)= 0.01813669 Iteration 35 RMS(Cart)= 0.00018834 RMS(Int)= 0.01794623 Iteration 36 RMS(Cart)= 0.00018403 RMS(Int)= 0.01776010 Iteration 37 RMS(Cart)= 0.00017986 RMS(Int)= 0.01757815 Iteration 38 RMS(Cart)= 0.00017585 RMS(Int)= 0.01740022 Iteration 39 RMS(Cart)= 0.00017198 RMS(Int)= 0.01722618 Iteration 40 RMS(Cart)= 0.00016824 RMS(Int)= 0.01705589 Iteration 41 RMS(Cart)= 0.00016463 RMS(Int)= 0.01688923 Iteration 42 RMS(Cart)= 0.00016114 RMS(Int)= 0.01672608 Iteration 43 RMS(Cart)= 0.00015776 RMS(Int)= 0.01656632 Iteration 44 RMS(Cart)= 0.00015450 RMS(Int)= 0.01640984 Iteration 45 RMS(Cart)= 0.00015134 RMS(Int)= 0.01625654 Iteration 46 RMS(Cart)= 0.00014829 RMS(Int)= 0.01610632 Iteration 47 RMS(Cart)= 0.00014532 RMS(Int)= 0.01595907 Iteration 48 RMS(Cart)= 0.00014246 RMS(Int)= 0.01581472 Iteration 49 RMS(Cart)= 0.00013968 RMS(Int)= 0.01567316 Iteration 50 RMS(Cart)= 0.00013698 RMS(Int)= 0.01553432 Iteration 51 RMS(Cart)= 0.00013437 RMS(Int)= 0.01539811 Iteration 52 RMS(Cart)= 0.00013183 RMS(Int)= 0.01526447 Iteration 53 RMS(Cart)= 0.00012937 RMS(Int)= 0.01513330 Iteration 54 RMS(Cart)= 0.00012698 RMS(Int)= 0.01500455 Iteration 55 RMS(Cart)= 0.00012465 RMS(Int)= 0.01487814 Iteration 56 RMS(Cart)= 0.00012240 RMS(Int)= 0.01475400 Iteration 57 RMS(Cart)= 0.00012021 RMS(Int)= 0.01463208 Iteration 58 RMS(Cart)= 0.00011807 RMS(Int)= 0.01451231 Iteration 59 RMS(Cart)= 0.00011600 RMS(Int)= 0.01439464 Iteration 60 RMS(Cart)= 0.00011399 RMS(Int)= 0.01427900 Iteration 61 RMS(Cart)= 0.00011202 RMS(Int)= 0.01416534 Iteration 62 RMS(Cart)= 0.00011011 RMS(Int)= 0.01405362 Iteration 63 RMS(Cart)= 0.00010825 RMS(Int)= 0.01394377 Iteration 64 RMS(Cart)= 0.00010644 RMS(Int)= 0.01383576 Iteration 65 RMS(Cart)= 0.00010468 RMS(Int)= 0.01372952 Iteration 66 RMS(Cart)= 0.00010296 RMS(Int)= 0.01362503 Iteration 67 RMS(Cart)= 0.00010129 RMS(Int)= 0.01352223 Iteration 68 RMS(Cart)= 0.00009965 RMS(Int)= 0.01342108 Iteration 69 RMS(Cart)= 0.00009806 RMS(Int)= 0.01332155 Iteration 70 RMS(Cart)= 0.00009651 RMS(Int)= 0.01322358 Iteration 71 RMS(Cart)= 0.00009499 RMS(Int)= 0.01312715 Iteration 72 RMS(Cart)= 0.00009352 RMS(Int)= 0.01303222 Iteration 73 RMS(Cart)= 0.00009207 RMS(Int)= 0.01293875 Iteration 74 RMS(Cart)= 0.00009067 RMS(Int)= 0.01284670 Iteration 75 RMS(Cart)= 0.00008929 RMS(Int)= 0.01275605 Iteration 76 RMS(Cart)= 0.00008795 RMS(Int)= 0.01266676 Iteration 77 RMS(Cart)= 0.00008664 RMS(Int)= 0.01257880 Iteration 78 RMS(Cart)= 0.00008536 RMS(Int)= 0.01249213 Iteration 79 RMS(Cart)= 0.00008410 RMS(Int)= 0.01240674 Iteration 80 RMS(Cart)= 0.00008288 RMS(Int)= 0.01232259 Iteration 81 RMS(Cart)= 0.00008168 RMS(Int)= 0.01223965 Iteration 82 RMS(Cart)= 0.00008051 RMS(Int)= 0.01215790 Iteration 83 RMS(Cart)= 0.00007937 RMS(Int)= 0.01207731 Iteration 84 RMS(Cart)= 0.00007825 RMS(Int)= 0.01199785 Iteration 85 RMS(Cart)= 0.00007716 RMS(Int)= 0.01191951 Iteration 86 RMS(Cart)= 0.00007608 RMS(Int)= 0.01184225 Iteration 87 RMS(Cart)= 0.00007504 RMS(Int)= 0.01176606 Iteration 88 RMS(Cart)= 0.00007401 RMS(Int)= 0.01169091 Iteration 89 RMS(Cart)= 0.00007301 RMS(Int)= 0.01161678 Iteration 90 RMS(Cart)= 0.00007202 RMS(Int)= 0.01154364 Iteration 91 RMS(Cart)= 0.00007106 RMS(Int)= 0.01147149 Iteration 92 RMS(Cart)= 0.00007012 RMS(Int)= 0.01140030 Iteration 93 RMS(Cart)= 0.00006919 RMS(Int)= 0.01133004 Iteration 94 RMS(Cart)= 0.00006829 RMS(Int)= 0.01126071 Iteration 95 RMS(Cart)= 0.00006740 RMS(Int)= 0.01119227 Iteration 96 RMS(Cart)= 0.00006653 RMS(Int)= 0.01112473 Iteration 97 RMS(Cart)= 0.00006568 RMS(Int)= 0.01105804 Iteration 98 RMS(Cart)= 0.00006484 RMS(Int)= 0.01099221 Iteration 99 RMS(Cart)= 0.00006402 RMS(Int)= 0.01092721 Iteration100 RMS(Cart)= 0.00006322 RMS(Int)= 0.01086303 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00290615 RMS(Int)= 0.02586113 Iteration 2 RMS(Cart)= 0.00057776 RMS(Int)= 0.02528502 Iteration 3 RMS(Cart)= 0.00054273 RMS(Int)= 0.02474341 Iteration 4 RMS(Cart)= 0.00051120 RMS(Int)= 0.02423288 Iteration 5 RMS(Cart)= 0.00048271 RMS(Int)= 0.02375048 Iteration 6 RMS(Cart)= 0.00045686 RMS(Int)= 0.02329361 Iteration 7 RMS(Cart)= 0.00043331 RMS(Int)= 0.02286003 Iteration 8 RMS(Cart)= 0.00041179 RMS(Int)= 0.02244775 Iteration 9 RMS(Cart)= 0.00039206 RMS(Int)= 0.02205500 Iteration 10 RMS(Cart)= 0.00037391 RMS(Int)= 0.02168024 Iteration 11 RMS(Cart)= 0.00035719 RMS(Int)= 0.02132206 Iteration 12 RMS(Cart)= 0.00034172 RMS(Int)= 0.02097924 Iteration 13 RMS(Cart)= 0.00032738 RMS(Int)= 0.02065066 Iteration 14 RMS(Cart)= 0.00031406 RMS(Int)= 0.02033531 Iteration 15 RMS(Cart)= 0.00030165 RMS(Int)= 0.02003230 Iteration 16 RMS(Cart)= 0.00029008 RMS(Int)= 0.01974081 Iteration 17 RMS(Cart)= 0.00027926 RMS(Int)= 0.01946009 Iteration 18 RMS(Cart)= 0.00026912 RMS(Int)= 0.01918947 Iteration 19 RMS(Cart)= 0.00025960 RMS(Int)= 0.01892833 Iteration 20 RMS(Cart)= 0.00025066 RMS(Int)= 0.01867611 Iteration 21 RMS(Cart)= 0.00024223 RMS(Int)= 0.01843229 Iteration 22 RMS(Cart)= 0.00023429 RMS(Int)= 0.01819639 Iteration 23 RMS(Cart)= 0.00022679 RMS(Int)= 0.01796799 Iteration 24 RMS(Cart)= 0.00021969 RMS(Int)= 0.01774667 Iteration 25 RMS(Cart)= 0.00021297 RMS(Int)= 0.01753207 Iteration 26 RMS(Cart)= 0.00020660 RMS(Int)= 0.01732384 Iteration 27 RMS(Cart)= 0.00020055 RMS(Int)= 0.01712165 Iteration 28 RMS(Cart)= 0.00019480 RMS(Int)= 0.01692522 Iteration 29 RMS(Cart)= 0.00018933 RMS(Int)= 0.01673427 Iteration 30 RMS(Cart)= 0.00018411 RMS(Int)= 0.01654853 Iteration 31 RMS(Cart)= 0.00017914 RMS(Int)= 0.01636777 Iteration 32 RMS(Cart)= 0.00017440 RMS(Int)= 0.01619177 Iteration 33 RMS(Cart)= 0.00016986 RMS(Int)= 0.01602031 Iteration 34 RMS(Cart)= 0.00016553 RMS(Int)= 0.01585319 Iteration 35 RMS(Cart)= 0.00016138 RMS(Int)= 0.01569024 Iteration 36 RMS(Cart)= 0.00015740 RMS(Int)= 0.01553127 Iteration 37 RMS(Cart)= 0.00015359 RMS(Int)= 0.01537613 Iteration 38 RMS(Cart)= 0.00014994 RMS(Int)= 0.01522466 Iteration 39 RMS(Cart)= 0.00014642 RMS(Int)= 0.01507671 Iteration 40 RMS(Cart)= 0.00014305 RMS(Int)= 0.01493215 Iteration 41 RMS(Cart)= 0.00013981 RMS(Int)= 0.01479085 Iteration 42 RMS(Cart)= 0.00013668 RMS(Int)= 0.01465269 Iteration 43 RMS(Cart)= 0.00013368 RMS(Int)= 0.01451754 Iteration 44 RMS(Cart)= 0.00013078 RMS(Int)= 0.01438531 Iteration 45 RMS(Cart)= 0.00012799 RMS(Int)= 0.01425589 Iteration 46 RMS(Cart)= 0.00012530 RMS(Int)= 0.01412917 Iteration 47 RMS(Cart)= 0.00012270 RMS(Int)= 0.01400507 Iteration 48 RMS(Cart)= 0.00012019 RMS(Int)= 0.01388349 Iteration 49 RMS(Cart)= 0.00011777 RMS(Int)= 0.01376435 Iteration 50 RMS(Cart)= 0.00011542 RMS(Int)= 0.01364758 Iteration 51 RMS(Cart)= 0.00011315 RMS(Int)= 0.01353308 Iteration 52 RMS(Cart)= 0.00011096 RMS(Int)= 0.01342080 Iteration 53 RMS(Cart)= 0.00010884 RMS(Int)= 0.01331065 Iteration 54 RMS(Cart)= 0.00010678 RMS(Int)= 0.01320257 Iteration 55 RMS(Cart)= 0.00010479 RMS(Int)= 0.01309651 Iteration 56 RMS(Cart)= 0.00010286 RMS(Int)= 0.01299239 Iteration 57 RMS(Cart)= 0.00010098 RMS(Int)= 0.01289016 Iteration 58 RMS(Cart)= 0.00009917 RMS(Int)= 0.01278976 Iteration 59 RMS(Cart)= 0.00009740 RMS(Int)= 0.01269114 Iteration 60 RMS(Cart)= 0.00009569 RMS(Int)= 0.01259425 Iteration 61 RMS(Cart)= 0.00009403 RMS(Int)= 0.01249903 Iteration 62 RMS(Cart)= 0.00009241 RMS(Int)= 0.01240545 Iteration 63 RMS(Cart)= 0.00009084 RMS(Int)= 0.01231345 Iteration 64 RMS(Cart)= 0.00008931 RMS(Int)= 0.01222299 Iteration 65 RMS(Cart)= 0.00008783 RMS(Int)= 0.01213404 Iteration 66 RMS(Cart)= 0.00008638 RMS(Int)= 0.01204654 Iteration 67 RMS(Cart)= 0.00008498 RMS(Int)= 0.01196046 Iteration 68 RMS(Cart)= 0.00008361 RMS(Int)= 0.01187577 Iteration 69 RMS(Cart)= 0.00008227 RMS(Int)= 0.01179242 Iteration 70 RMS(Cart)= 0.00008097 RMS(Int)= 0.01171039 Iteration 71 RMS(Cart)= 0.00007971 RMS(Int)= 0.01162963 Iteration 72 RMS(Cart)= 0.00007847 RMS(Int)= 0.01155013 Iteration 73 RMS(Cart)= 0.00007727 RMS(Int)= 0.01147184 Iteration 74 RMS(Cart)= 0.00007610 RMS(Int)= 0.01139473 Iteration 75 RMS(Cart)= 0.00007495 RMS(Int)= 0.01131878 Iteration 76 RMS(Cart)= 0.00007384 RMS(Int)= 0.01124397 Iteration 77 RMS(Cart)= 0.00007275 RMS(Int)= 0.01117025 Iteration 78 RMS(Cart)= 0.00007168 RMS(Int)= 0.01109761 Iteration 79 RMS(Cart)= 0.00007064 RMS(Int)= 0.01102602 Iteration 80 RMS(Cart)= 0.00006963 RMS(Int)= 0.01095546 Iteration 81 RMS(Cart)= 0.00006864 RMS(Int)= 0.01088590 Iteration 82 RMS(Cart)= 0.00006767 RMS(Int)= 0.01081732 Iteration 83 RMS(Cart)= 0.00006672 RMS(Int)= 0.01074971 Iteration 84 RMS(Cart)= 0.00006580 RMS(Int)= 0.01068302 Iteration 85 RMS(Cart)= 0.00006489 RMS(Int)= 0.01061726 Iteration 86 RMS(Cart)= 0.00006401 RMS(Int)= 0.01055239 Iteration 87 RMS(Cart)= 0.00006314 RMS(Int)= 0.01048839 Iteration 88 RMS(Cart)= 0.00006230 RMS(Int)= 0.01042526 Iteration 89 RMS(Cart)= 0.00006147 RMS(Int)= 0.01036296 Iteration 90 RMS(Cart)= 0.00006066 RMS(Int)= 0.01030148 Iteration 91 RMS(Cart)= 0.00005986 RMS(Int)= 0.01024081 Iteration 92 RMS(Cart)= 0.00005908 RMS(Int)= 0.01018093 Iteration 93 RMS(Cart)= 0.00005832 RMS(Int)= 0.01012182 Iteration 94 RMS(Cart)= 0.00005758 RMS(Int)= 0.01006347 Iteration 95 RMS(Cart)= 0.00005685 RMS(Int)= 0.01000585 Iteration 96 RMS(Cart)= 0.00005613 RMS(Int)= 0.00994896 Iteration 97 RMS(Cart)= 0.00005543 RMS(Int)= 0.00989279 Iteration 98 RMS(Cart)= 0.00005474 RMS(Int)= 0.00983731 Iteration 99 RMS(Cart)= 0.00005407 RMS(Int)= 0.00978251 Iteration100 RMS(Cart)= 0.00005341 RMS(Int)= 0.00972838 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00369612 RMS(Int)= 0.02185253 Iteration 2 RMS(Cart)= 0.00355787 RMS(Int)= 0.01824061 Iteration 3 RMS(Cart)= 0.00353164 RMS(Int)= 0.01463718 Iteration 4 RMS(Cart)= 0.00362347 RMS(Int)= 0.01092503 Iteration 5 RMS(Cart)= 0.00386958 RMS(Int)= 0.00696206 Iteration 6 RMS(Cart)= 0.00429127 RMS(Int)= 0.00277245 Iteration 7 RMS(Cart)= 0.00263041 RMS(Int)= 0.00096869 Iteration 8 RMS(Cart)= 0.00006499 RMS(Int)= 0.00092688 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00092688 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 -0.07317 0.00000 -0.02699 -0.02120 2.61525 R2 2.03940 -0.00461 0.00000 -0.00106 -0.00085 2.03855 R3 2.03983 -0.00234 0.00000 -0.00040 -0.00032 2.03951 R4 2.67864 -0.02607 0.00000 0.01404 0.01089 2.68953 R5 2.03926 -0.02643 0.00000 0.00189 0.00151 2.04077 R6 4.54991 0.09035 0.00000 0.05681 0.04542 4.59534 R7 2.03760 0.01218 0.00000 -0.00468 -0.00374 2.03386 R8 2.04491 0.04549 0.00000 -0.00254 -0.00204 2.04287 R9 2.63644 -0.07317 0.00000 -0.02699 -0.02120 2.61525 R10 2.03983 -0.00234 0.00000 -0.00040 -0.00032 2.03951 R11 2.03940 -0.00461 0.00000 -0.00106 -0.00085 2.03855 R12 2.67864 -0.02607 0.00000 0.01404 0.01089 2.68953 R13 2.03926 -0.02643 0.00000 0.00189 0.00151 2.04077 R14 2.03760 0.01218 0.00000 -0.00468 -0.00374 2.03386 R15 2.04491 0.04549 0.00000 -0.00254 -0.00204 2.04287 R16 4.54991 0.09035 0.00000 0.05681 0.04542 4.59534 A1 2.09804 0.00190 0.00000 -0.00339 -0.00330 2.09474 A2 2.12371 -0.00656 0.00000 0.00661 0.00542 2.12913 A3 1.97322 0.00862 0.00000 0.00608 0.00501 1.97824 A4 2.19374 0.02897 0.00000 -0.00814 -0.00643 2.18731 A5 1.99320 -0.03112 0.00000 -0.00865 -0.00695 1.98625 A6 2.09552 0.00157 0.00000 0.01699 0.01354 2.10905 A7 1.52987 0.03745 0.00000 -0.00296 -0.00360 1.52626 A8 3.04984 0.02383 0.00000 0.10474 0.08425 3.13409 A9 2.06043 -0.05232 0.00000 0.00450 0.00466 2.06509 A10 1.69811 -0.05906 0.00000 -0.09349 -0.07559 1.62252 A11 2.68959 0.01259 0.00000 -0.00389 -0.00307 2.68652 A12 0.99703 0.07373 0.00000 0.08930 0.07246 1.06949 A13 1.33005 0.01199 0.00000 -0.00615 -0.00414 1.32591 A14 1.95096 -0.02719 0.00000 0.01398 0.01065 1.96161 A15 1.83355 0.00536 0.00000 -0.02957 -0.02368 1.80987 A16 2.12371 -0.00656 0.00000 0.00661 0.00542 2.12913 A17 2.09804 0.00190 0.00000 -0.00339 -0.00330 2.09474 A18 1.97322 0.00862 0.00000 0.00608 0.00501 1.97824 A19 2.19374 0.02897 0.00000 -0.00814 -0.00643 2.18731 A20 1.99320 -0.03112 0.00000 -0.00865 -0.00695 1.98625 A21 2.09552 0.00157 0.00000 0.01699 0.01354 2.10905 A22 3.04984 0.02383 0.00000 0.10474 0.08425 3.13409 A23 2.06043 -0.05232 0.00000 0.00450 0.00466 2.06509 A24 0.99703 0.07373 0.00000 0.08930 0.07246 1.06949 A25 1.33005 0.01199 0.00000 -0.00615 -0.00414 1.32591 A26 1.83355 0.00536 0.00000 -0.02957 -0.02368 1.80987 A27 1.95096 -0.02719 0.00000 0.01398 0.01065 1.96161 A28 1.52987 0.03745 0.00000 -0.00296 -0.00360 1.52626 A29 1.69811 -0.05906 0.00000 -0.09349 -0.07559 1.62252 A30 2.68959 0.01259 0.00000 -0.00389 -0.00307 2.68652 D1 -2.72650 -0.03017 0.00000 -0.01612 -0.01279 -2.73928 D2 0.45621 -0.01352 0.00000 -0.02234 -0.01781 0.43840 D3 -0.05429 -0.01798 0.00000 0.00873 0.00676 -0.04753 D4 3.12842 -0.00133 0.00000 0.00251 0.00173 3.13015 D5 -1.88109 0.04003 0.00000 0.01080 0.00782 -1.87327 D6 1.60330 0.01423 0.00000 -0.05701 -0.04569 1.55761 D7 1.20340 0.02198 0.00000 -0.00968 -0.00779 1.19561 D8 1.21717 0.02184 0.00000 0.01677 0.01269 1.22987 D9 -1.58162 -0.00396 0.00000 -0.05105 -0.04081 -1.62244 D10 -1.98152 0.00379 0.00000 -0.00371 -0.00291 -1.98443 D11 -0.04775 -0.01529 0.00000 -0.03340 -0.02506 -0.07281 D12 2.02853 -0.01690 0.00000 -0.02908 -0.02117 2.00737 D13 -2.10837 -0.01864 0.00000 -0.03278 -0.02438 -2.13275 D14 3.06279 -0.00476 0.00000 0.00823 0.00385 3.06664 D15 -1.14411 -0.00637 0.00000 0.01255 0.00774 -1.13637 D16 1.00216 -0.00811 0.00000 0.00885 0.00453 1.00670 D17 -3.07378 0.02760 0.00000 0.00698 0.00538 -3.06840 D18 -0.99749 0.02599 0.00000 0.01130 0.00927 -0.98822 D19 1.14878 0.02425 0.00000 0.00760 0.00606 1.15485 D20 1.81857 -0.04272 0.00000 0.02126 0.01659 1.83517 D21 -1.28191 -0.02607 0.00000 0.01503 0.01157 -1.27034 D22 -0.05429 -0.01798 0.00000 0.00873 0.00676 -0.04753 D23 3.12842 -0.00133 0.00000 0.00251 0.00173 3.13015 D24 -2.72650 -0.03017 0.00000 -0.01612 -0.01279 -2.73928 D25 0.45621 -0.01352 0.00000 -0.02234 -0.01781 0.43840 D26 1.60330 0.01423 0.00000 -0.05701 -0.04569 1.55761 D27 1.20340 0.02198 0.00000 -0.00968 -0.00779 1.19561 D28 -1.58162 -0.00396 0.00000 -0.05105 -0.04081 -1.62244 D29 -1.98152 0.00379 0.00000 -0.00371 -0.00291 -1.98443 D30 1.81857 -0.04272 0.00000 0.02126 0.01659 1.83517 D31 -1.28191 -0.02607 0.00000 0.01503 0.01157 -1.27034 D32 -0.04775 -0.01529 0.00000 -0.03340 -0.02506 -0.07281 D33 3.06279 -0.00476 0.00000 0.00823 0.00385 3.06664 D34 -3.07378 0.02760 0.00000 0.00698 0.00538 -3.06840 D35 -2.10837 -0.01864 0.00000 -0.03278 -0.02438 -2.13275 D36 1.00216 -0.00811 0.00000 0.00885 0.00453 1.00670 D37 1.14878 0.02425 0.00000 0.00760 0.00606 1.15485 D38 2.02853 -0.01690 0.00000 -0.02908 -0.02117 2.00737 D39 -1.14411 -0.00637 0.00000 0.01255 0.00774 -1.13637 D40 -0.99749 0.02599 0.00000 0.01130 0.00927 -0.98822 D41 -1.88109 0.04003 0.00000 0.01080 0.00782 -1.87327 D42 1.21717 0.02184 0.00000 0.01677 0.01269 1.22987 Item Value Threshold Converged? Maximum Force 0.090349 0.000450 NO RMS Force 0.031447 0.000300 NO Maximum Displacement 0.100935 0.001800 NO RMS Displacement 0.025245 0.001200 NO Predicted change in Energy=-3.577718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090196 -0.345915 0.007590 2 6 0 -0.028806 -0.019214 1.351002 3 6 0 1.150255 0.358400 2.053022 4 6 0 1.076151 -1.820562 3.130067 5 6 0 -0.076951 -1.784744 2.365651 6 6 0 -0.276745 -2.487538 1.144271 7 1 0 -1.023044 -0.258365 -0.527050 8 1 0 -0.974857 -0.106408 1.864453 9 1 0 -0.840380 -1.129890 2.758834 10 1 0 -0.430649 -3.025337 0.224788 11 1 0 -0.347416 -3.565722 1.178612 12 1 0 0.776556 -0.294822 -0.633453 13 1 0 2.040511 0.651681 2.581975 14 1 0 1.607752 1.308132 1.813525 15 1 0 1.919392 -2.439485 2.864204 16 1 0 1.034009 -1.584352 4.181798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383929 0.000000 3 C 2.493706 1.423239 0.000000 4 C 3.644833 2.762400 2.431747 0.000000 5 C 2.762400 2.036891 2.489345 1.383929 0.000000 6 C 2.431747 2.489345 3.310819 2.493706 1.423239 7 H 1.078754 2.138406 3.429344 4.496841 3.404797 8 H 2.070732 1.079930 2.183508 2.957488 1.968310 9 H 2.957488 1.968310 2.583758 2.070732 1.079930 10 H 2.709683 3.235214 4.158289 3.487488 2.499494 11 H 3.435783 3.564961 4.290261 2.979983 2.157335 12 H 1.079261 2.159312 2.789892 4.072066 3.455860 13 H 3.487488 2.499494 1.076273 2.709683 3.235214 14 H 2.979983 2.157335 1.081042 3.435783 3.564961 15 H 4.072066 3.455860 3.012930 1.079261 2.159312 16 H 4.496841 3.404797 2.884352 1.078754 2.138406 6 7 8 9 10 6 C 0.000000 7 H 2.884352 0.000000 8 H 2.583758 2.396810 0.000000 9 H 2.183508 3.404402 1.365840 0.000000 10 H 1.076273 2.927853 3.391874 3.190922 0.000000 11 H 1.081042 3.782111 3.582026 2.945062 1.099420 12 H 3.012930 1.803111 3.056547 3.849601 3.106386 13 H 4.158289 4.458654 3.190922 3.391874 5.018309 14 H 4.290261 3.853997 2.945062 3.582026 5.045603 15 H 2.789892 4.991574 3.849601 3.056547 3.582238 16 H 3.429344 5.306879 3.404402 2.396810 4.458654 11 12 13 14 15 11 H 0.000000 12 H 3.904571 0.000000 13 H 5.045603 3.582238 0.000000 14 H 5.289636 3.041060 1.099420 0.000000 15 H 3.041060 4.259020 3.106386 3.904571 0.000000 16 H 3.853997 4.991574 2.927853 3.782111 1.803111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440950 1.768266 -0.215229 2 6 0 0.440950 0.918038 0.428684 3 6 0 1.615837 0.359793 -0.148906 4 6 0 0.440950 -1.768266 -0.215229 5 6 0 -0.440950 -0.918038 0.428684 6 6 0 -1.615837 -0.359793 -0.148906 7 1 0 -1.072765 2.426915 0.359839 8 1 0 0.146705 0.666976 1.436968 9 1 0 -0.146705 -0.666976 1.436968 10 1 0 -2.508531 0.055937 -0.583221 11 1 0 -2.439476 -1.021771 -0.377064 12 1 0 -0.270096 2.112312 -1.223815 13 1 0 2.508531 -0.055937 -0.583221 14 1 0 2.439476 1.021771 -0.377064 15 1 0 0.270096 -2.112312 -1.223815 16 1 0 1.072765 -2.426915 0.359839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4673334 3.6827493 2.2823037 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1794707499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.039937779 A.U. after 13 cycles Convg = 0.5526D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023183856 0.061181832 0.011480631 2 6 0.001203907 0.075515206 -0.043972807 3 6 0.002387278 0.053540372 -0.015971782 4 6 -0.027813737 -0.059644408 -0.009025144 5 6 -0.001995589 -0.075252316 0.044392681 6 6 -0.012334344 -0.050237294 0.021247271 7 1 -0.002318801 -0.022909613 0.008605801 8 1 0.008416565 0.027422347 -0.030767811 9 1 0.014045446 -0.034881206 0.018854941 10 1 -0.052241145 0.083918976 -0.054342281 11 1 0.069898613 -0.043549450 0.071891323 12 1 0.002343735 -0.001844189 0.006714267 13 1 -0.021471104 -0.059441681 0.093436040 14 1 -0.003451817 0.021484761 -0.107131802 15 1 -0.003213024 0.002132850 -0.006253234 16 1 0.003360161 0.022563813 -0.009158093 ------------------------------------------------------------------- Cartesian Forces: Max 0.107131802 RMS 0.041972500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087514506 RMS 0.030096344 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.36199 -0.08517 -0.05899 -0.05587 -0.04831 Eigenvalues --- -0.04291 -0.02097 -0.01032 0.00663 0.01959 Eigenvalues --- 0.01994 0.02267 0.02409 0.03006 0.03691 Eigenvalues --- 0.04101 0.04379 0.05238 0.06024 0.06045 Eigenvalues --- 0.08069 0.09300 0.10970 0.11716 0.13022 Eigenvalues --- 0.14823 0.15393 0.25648 0.31440 0.31996 Eigenvalues --- 0.32863 0.33500 0.34787 0.38118 0.38187 Eigenvalues --- 0.38559 0.38654 0.39835 0.40144 0.40515 Eigenvalues --- 0.45990 0.707831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25940 -0.00461 -0.00211 -0.23384 -0.04331 R6 R7 R8 R9 R10 1 0.36351 -0.03221 0.00443 -0.25940 0.00211 R11 R12 R13 R14 R15 1 0.00461 0.23384 0.04331 0.03221 -0.00443 R16 A1 A2 A3 A4 1 -0.36351 0.01652 -0.03382 -0.00204 0.01484 A5 A6 A7 A8 A9 1 0.00223 -0.01691 -0.15471 0.21344 0.02450 A10 A11 A12 A13 A14 1 -0.04990 0.13365 0.17496 -0.01069 -0.12810 A15 A16 A17 A18 A19 1 0.09542 0.03382 -0.01652 0.00204 -0.01484 A20 A21 A22 A23 A24 1 -0.00223 0.01691 -0.21344 -0.02450 -0.17496 A25 A26 A27 A28 A29 1 0.01069 -0.09542 0.12810 0.15471 0.04990 A30 D1 D2 D3 D4 1 -0.13365 0.05456 0.04990 0.00350 -0.00116 D5 D6 D7 D8 D9 1 -0.07669 -0.05438 -0.04391 -0.07130 -0.04899 D10 D11 D12 D13 D14 1 -0.03852 -0.05165 -0.01140 -0.01830 0.00916 D15 D16 D17 D18 D19 1 0.04941 0.04251 -0.07960 -0.03935 -0.04625 D20 D21 D22 D23 D24 1 -0.16296 -0.15830 -0.00350 0.00116 -0.05456 D25 D26 D27 D28 D29 1 -0.04990 0.05438 0.04391 0.04899 0.03852 D30 D31 D32 D33 D34 1 0.16296 0.15830 0.05165 -0.00916 0.07960 D35 D36 D37 D38 D39 1 0.01830 -0.04251 0.04625 0.01140 -0.04941 D40 D41 D42 1 0.03935 0.07669 0.07130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00001 0.25940 0.00000 -0.36199 2 R2 0.00212 -0.00461 0.05435 -0.08517 3 R3 0.00176 -0.00211 0.00000 -0.05899 4 R4 -0.05993 -0.23384 -0.04038 -0.05587 5 R5 0.00000 -0.04331 0.00000 -0.04831 6 R6 0.25993 0.36351 -0.03496 -0.04291 7 R7 -0.00199 -0.03221 0.00000 -0.02097 8 R8 -0.00190 0.00443 0.02979 -0.01032 9 R9 -0.00001 -0.25940 0.00000 0.00663 10 R10 -0.00176 0.00211 0.02514 0.01959 11 R11 -0.00212 0.00461 0.00000 0.01994 12 R12 0.05993 0.23384 -0.05349 0.02267 13 R13 0.00000 0.04331 0.00000 0.02409 14 R14 0.00199 0.03221 0.03653 0.03006 15 R15 0.00190 -0.00443 0.00000 0.03691 16 R16 -0.25993 -0.36351 0.07185 0.04101 17 A1 -0.03064 0.01652 0.00964 0.04379 18 A2 0.01184 -0.03382 0.00000 0.05238 19 A3 -0.01420 -0.00204 0.00000 0.06024 20 A4 0.06634 0.01484 0.00488 0.06045 21 A5 -0.04063 0.00223 0.06576 0.08069 22 A6 -0.02583 -0.01691 0.00000 0.09300 23 A7 -0.06040 -0.15471 0.00000 0.10970 24 A8 0.01387 0.21344 0.07802 0.11716 25 A9 0.02688 0.02450 -0.01251 0.13022 26 A10 0.04652 -0.04990 0.00000 0.14823 27 A11 0.01136 0.13365 -0.02782 0.15393 28 A12 -0.01279 0.17496 0.00000 0.25648 29 A13 -0.04242 -0.01069 0.04591 0.31440 30 A14 -0.02010 -0.12810 0.00000 0.31996 31 A15 -0.01239 0.09542 -0.01964 0.32863 32 A16 -0.01184 0.03382 0.00000 0.33500 33 A17 0.03064 -0.01652 0.04810 0.34787 34 A18 0.01420 0.00204 0.00000 0.38118 35 A19 -0.06634 -0.01484 -0.00335 0.38187 36 A20 0.04063 -0.00223 0.00000 0.38559 37 A21 0.02583 0.01691 -0.00699 0.38654 38 A22 -0.01387 -0.21344 0.00000 0.39835 39 A23 -0.02688 -0.02450 0.05637 0.40144 40 A24 0.01279 -0.17496 0.00000 0.40515 41 A25 0.04242 0.01069 -0.06086 0.45990 42 A26 0.01239 -0.09542 -0.19954 0.70783 43 A27 0.02010 0.12810 0.000001000.00000 44 A28 0.06040 0.15471 0.000001000.00000 45 A29 -0.04652 0.04990 0.000001000.00000 46 A30 -0.01136 -0.13365 0.000001000.00000 47 D1 0.08879 0.05456 0.000001000.00000 48 D2 0.09346 0.04990 0.000001000.00000 49 D3 -0.00165 0.00350 0.000001000.00000 50 D4 0.00302 -0.00116 0.000001000.00000 51 D5 0.01209 -0.07669 0.000001000.00000 52 D6 0.28681 -0.05438 0.000001000.00000 53 D7 -0.13849 -0.04391 0.000001000.00000 54 D8 0.00702 -0.07130 0.000001000.00000 55 D9 0.28174 -0.04899 0.000001000.00000 56 D10 -0.14356 -0.03852 0.000001000.00000 57 D11 -0.07007 -0.05165 0.000001000.00000 58 D12 -0.09587 -0.01140 0.000001000.00000 59 D13 -0.09778 -0.01830 0.000001000.00000 60 D14 -0.06810 0.00916 0.000001000.00000 61 D15 -0.09389 0.04941 0.000001000.00000 62 D16 -0.09581 0.04251 0.000001000.00000 63 D17 0.23523 -0.07960 0.000001000.00000 64 D18 0.20944 -0.03935 0.000001000.00000 65 D19 0.20752 -0.04625 0.000001000.00000 66 D20 -0.04578 -0.16296 0.000001000.00000 67 D21 -0.05045 -0.15830 0.000001000.00000 68 D22 0.00165 -0.00350 0.000001000.00000 69 D23 -0.00302 0.00116 0.000001000.00000 70 D24 -0.08879 -0.05456 0.000001000.00000 71 D25 -0.09346 -0.04990 0.000001000.00000 72 D26 -0.28681 0.05438 0.000001000.00000 73 D27 0.13849 0.04391 0.000001000.00000 74 D28 -0.28174 0.04899 0.000001000.00000 75 D29 0.14356 0.03852 0.000001000.00000 76 D30 0.04578 0.16296 0.000001000.00000 77 D31 0.05045 0.15830 0.000001000.00000 78 D32 0.07007 0.05165 0.000001000.00000 79 D33 0.06810 -0.00916 0.000001000.00000 80 D34 -0.23523 0.07960 0.000001000.00000 81 D35 0.09778 0.01830 0.000001000.00000 82 D36 0.09581 -0.04251 0.000001000.00000 83 D37 -0.20752 0.04625 0.000001000.00000 84 D38 0.09587 0.01140 0.000001000.00000 85 D39 0.09389 -0.04941 0.000001000.00000 86 D40 -0.20944 0.03935 0.000001000.00000 87 D41 -0.01209 0.07669 0.000001000.00000 88 D42 -0.00702 0.07130 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.96687534D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.00358749 RMS(Int)= 0.66219017 Iteration 2 RMS(Cart)= 0.03079803 RMS(Int)= 0.65639307 Iteration 3 RMS(Cart)= 0.00081896 RMS(Int)= 0.61376030 Iteration 4 RMS(Cart)= 0.00074651 RMS(Int)= 0.57118766 Iteration 5 RMS(Cart)= 0.00072490 RMS(Int)= 0.52993418 Iteration 6 RMS(Cart)= 0.00073571 RMS(Int)= 0.49377091 Iteration 7 RMS(Cart)= 0.00057002 RMS(Int)= 0.47216735 Iteration 8 RMS(Cart)= 0.00023374 RMS(Int)= 0.46544671 Iteration 9 RMS(Cart)= 0.00015927 RMS(Int)= 0.46108417 Iteration 10 RMS(Cart)= 0.00013915 RMS(Int)= 0.45733687 Iteration 11 RMS(Cart)= 0.00013101 RMS(Int)= 0.45382918 Iteration 12 RMS(Cart)= 0.00012700 RMS(Int)= 0.45043293 Iteration 13 RMS(Cart)= 0.00012503 RMS(Int)= 0.44708286 Iteration 14 RMS(Cart)= 0.00012427 RMS(Int)= 0.44373299 Iteration 15 RMS(Cart)= 0.00012422 RMS(Int)= 0.44033911 Iteration 16 RMS(Cart)= 0.00012432 RMS(Int)= 0.43684535 Iteration 17 RMS(Cart)= 0.00012677 RMS(Int)= 0.43313617 Iteration 18 RMS(Cart)= 0.00012916 RMS(Int)= 0.42894741 Iteration 19 RMS(Cart)= 0.00013325 RMS(Int)= 0.42305072 Iteration 20 RMS(Cart)= 0.00014276 RMS(Int)= 0.23614357 Iteration 21 RMS(Cart)= 0.00105292 RMS(Int)= 0.43475478 Iteration 22 RMS(Cart)= 0.00016942 RMS(Int)= 0.43136215 Iteration 23 RMS(Cart)= 0.00016742 RMS(Int)= 0.42787777 Iteration 24 RMS(Cart)= 0.00016633 RMS(Int)= 0.42421397 Iteration 25 RMS(Cart)= 0.00016632 RMS(Int)= 0.42016730 Iteration 26 RMS(Cart)= 0.00016792 RMS(Int)= 0.41498744 Iteration 27 RMS(Cart)= 0.00017351 RMS(Int)= 0.38262731 Iteration 28 RMS(Cart)= 0.00027722 RMS(Int)= 0.28810300 Iteration 29 RMS(Cart)= 0.00093501 RMS(Int)= 0.38174688 Iteration 30 RMS(Cart)= 0.00032173 RMS(Int)= 0.37649971 Iteration 31 RMS(Cart)= 0.00031998 RMS(Int)= 0.34632684 Iteration 32 RMS(Cart)= 0.00041875 RMS(Int)= 0.32436714 Iteration 33 RMS(Cart)= 0.00083291 RMS(Int)= 0.34419910 Iteration 34 RMS(Cart)= 0.00045438 RMS(Int)= 0.31021439 Iteration 35 RMS(Cart)= 0.00048186 RMS(Int)= 0.36049597 Iteration 36 RMS(Cart)= 0.00039520 RMS(Int)= 0.33217973 Iteration 37 RMS(Cart)= 0.00050492 RMS(Int)= 0.30025680 Iteration 38 RMS(Cart)= 0.00000000 RMS(Int)= 0.30025680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61525 -0.06759 0.00000 -0.04123 -0.03478 2.58047 R2 2.03855 -0.00412 0.00000 -0.00203 -0.00203 2.03652 R3 2.03951 -0.00219 0.00000 -0.00125 -0.00125 2.03826 R4 2.68953 -0.02368 0.00000 0.00751 0.00204 2.69157 R5 2.04077 -0.02422 0.00000 -0.00016 -0.00015 2.04062 R6 4.59534 0.08751 0.00000 0.07829 0.07767 4.67300 R7 2.03386 0.01196 0.00000 0.00022 0.00016 2.03402 R8 2.04287 0.04115 0.00000 0.01281 0.01300 2.05587 R9 2.61525 -0.06759 0.00000 -0.04123 -0.03478 2.58047 R10 2.03951 -0.00219 0.00000 -0.00125 -0.00125 2.03826 R11 2.03855 -0.00412 0.00000 -0.00203 -0.00203 2.03652 R12 2.68953 -0.02368 0.00000 0.00751 0.00204 2.69157 R13 2.04077 -0.02422 0.00000 -0.00016 -0.00015 2.04062 R14 2.03386 0.01196 0.00000 0.00022 0.00016 2.03402 R15 2.04287 0.04115 0.00000 0.01281 0.01300 2.05587 R16 4.59534 0.08751 0.00000 0.07829 0.07767 4.67300 A1 2.09474 0.00112 0.00000 -0.00180 -0.00583 2.08891 A2 2.12913 -0.00551 0.00000 0.00310 0.01047 2.13960 A3 1.97824 0.00821 0.00000 0.00865 0.00662 1.98485 A4 2.18731 0.02682 0.00000 -0.00961 0.00118 2.18850 A5 1.98625 -0.02877 0.00000 -0.00939 -0.01460 1.97165 A6 2.10905 0.00149 0.00000 0.01872 0.01288 2.12193 A7 1.52626 0.03282 0.00000 0.00699 0.02851 1.55478 A8 3.13409 0.03016 0.00000 0.08969 0.00688 3.14097 A9 2.06509 -0.04734 0.00000 -0.02740 -0.05968 2.00541 A10 1.62252 -0.06166 0.00000 -0.09287 -0.03602 1.58650 A11 2.68652 0.01187 0.00000 0.01782 0.02909 2.71561 A12 1.06949 0.07549 0.00000 0.11117 0.06705 1.13653 A13 1.32591 0.01239 0.00000 -0.00089 -0.01204 1.31388 A14 1.96161 -0.02517 0.00000 -0.00046 -0.00489 1.95672 A15 1.80987 0.00304 0.00000 -0.02298 -0.01135 1.79852 A16 2.12913 -0.00551 0.00000 0.00310 0.01047 2.13960 A17 2.09474 0.00112 0.00000 -0.00180 -0.00583 2.08891 A18 1.97824 0.00821 0.00000 0.00865 0.00662 1.98485 A19 2.18731 0.02682 0.00000 -0.00961 0.00118 2.18850 A20 1.98625 -0.02877 0.00000 -0.00939 -0.01460 1.97165 A21 2.10905 0.00149 0.00000 0.01872 0.01288 2.12193 A22 3.13409 0.03016 0.00000 0.08969 0.00688 3.14097 A23 2.06509 -0.04734 0.00000 -0.02740 -0.05968 2.00541 A24 1.06949 0.07549 0.00000 0.11117 0.06705 1.13653 A25 1.32591 0.01239 0.00000 -0.00089 -0.01204 1.31388 A26 1.80987 0.00304 0.00000 -0.02298 -0.01135 1.79852 A27 1.96161 -0.02517 0.00000 -0.00046 -0.00489 1.95672 A28 1.52626 0.03282 0.00000 0.00699 0.02851 1.55478 A29 1.62252 -0.06166 0.00000 -0.09287 -0.03602 1.58650 A30 2.68652 0.01187 0.00000 0.01782 0.02909 2.71561 D1 -2.73928 -0.02826 0.00000 -0.03107 -0.03919 -2.77847 D2 0.43840 -0.01371 0.00000 -0.02256 -0.02514 0.41326 D3 -0.04753 -0.01617 0.00000 -0.00283 -0.00692 -0.05445 D4 3.13015 -0.00161 0.00000 0.00569 0.00713 3.13728 D5 -1.87327 0.03684 0.00000 0.01832 0.01549 -1.85778 D6 1.55761 0.00841 0.00000 -0.01827 1.81940 -2.90618 D7 1.19561 0.02073 0.00000 0.00260 0.00644 1.20206 D8 1.22987 0.02081 0.00000 0.00866 -0.00025 1.22962 D9 -1.62244 -0.00763 0.00000 -0.02793 1.80366 0.18122 D10 -1.98443 0.00469 0.00000 -0.00706 -0.00930 -1.99373 D11 -0.07281 -0.01510 0.00000 -0.02553 -0.02284 -0.09565 D12 2.00737 -0.01554 0.00000 -0.02245 -0.01511 1.99226 D13 -2.13275 -0.01757 0.00000 -0.02706 -0.01702 -2.14978 D14 3.06664 -0.00628 0.00000 0.00036 -0.02123 3.04541 D15 -1.13637 -0.00672 0.00000 0.00345 -0.01351 -1.14987 D16 1.00670 -0.00875 0.00000 -0.00116 -0.01542 0.99128 D17 -3.06840 0.02476 0.00000 0.01372 0.01139 -3.05701 D18 -0.98822 0.02432 0.00000 0.01680 0.01911 -0.96911 D19 1.15485 0.02229 0.00000 0.01219 0.01720 1.17204 D20 1.83517 -0.03842 0.00000 -0.00407 -0.02045 1.81472 D21 -1.27034 -0.02387 0.00000 0.00444 -0.00639 -1.27673 D22 -0.04753 -0.01617 0.00000 -0.00283 -0.00692 -0.05445 D23 3.13015 -0.00161 0.00000 0.00569 0.00713 3.13728 D24 -2.73928 -0.02826 0.00000 -0.03107 -0.03919 -2.77847 D25 0.43840 -0.01371 0.00000 -0.02256 -0.02514 0.41326 D26 1.55761 0.00841 0.00000 -0.01827 1.81940 -2.90618 D27 1.19561 0.02073 0.00000 0.00260 0.00644 1.20206 D28 -1.62244 -0.00763 0.00000 -0.02793 1.80366 0.18122 D29 -1.98443 0.00469 0.00000 -0.00706 -0.00930 -1.99373 D30 1.83517 -0.03842 0.00000 -0.00407 -0.02045 1.81472 D31 -1.27034 -0.02387 0.00000 0.00444 -0.00639 -1.27673 D32 -0.07281 -0.01510 0.00000 -0.02553 -0.02284 -0.09565 D33 3.06664 -0.00628 0.00000 0.00036 -0.02123 3.04541 D34 -3.06840 0.02476 0.00000 0.01372 0.01139 -3.05701 D35 -2.13275 -0.01757 0.00000 -0.02706 -0.01702 -2.14978 D36 1.00670 -0.00875 0.00000 -0.00116 -0.01542 0.99128 D37 1.15485 0.02229 0.00000 0.01219 0.01720 1.17204 D38 2.00737 -0.01554 0.00000 -0.02245 -0.01511 1.99226 D39 -1.13637 -0.00672 0.00000 0.00345 -0.01351 -1.14987 D40 -0.98822 0.02432 0.00000 0.01680 0.01911 -0.96911 D41 -1.87327 0.03684 0.00000 0.01832 0.01549 -1.85778 D42 1.22987 0.02081 0.00000 0.00866 -0.00025 1.22962 Item Value Threshold Converged? Maximum Force 0.087515 0.000450 NO RMS Force 0.030096 0.000300 NO Maximum Displacement 0.117895 0.001800 NO RMS Displacement 0.034233 0.001200 NO Predicted change in Energy=-6.644718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077670 -0.313745 -0.010194 2 6 0 -0.036484 0.003424 1.317346 3 6 0 1.135517 0.358574 2.044647 4 6 0 1.079829 -1.858113 3.139257 5 6 0 -0.065459 -1.808648 2.397284 6 6 0 -0.276888 -2.482771 1.160538 7 1 0 -1.008909 -0.240942 -0.547680 8 1 0 -0.997227 -0.086532 1.802066 9 1 0 -0.812092 -1.151731 2.818083 10 1 0 -0.437209 -2.991835 0.225821 11 1 0 -0.342349 -3.566185 1.234718 12 1 0 0.793776 -0.273266 -0.644481 13 1 0 2.020866 0.626882 2.594841 14 1 0 1.567422 1.320304 1.776121 15 1 0 1.925040 -2.468635 2.863104 16 1 0 1.047600 -1.610982 4.187724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365524 0.000000 3 C 2.479155 1.424319 0.000000 4 C 3.693767 2.833872 2.472848 0.000000 5 C 2.833872 2.109670 2.502709 1.365524 0.000000 6 C 2.472848 2.502709 3.293901 2.479155 1.424319 7 H 1.077681 2.117463 3.417330 4.535590 3.467076 8 H 2.044870 1.079849 2.192160 3.039859 2.046500 9 H 3.039859 2.046500 2.583101 2.044870 1.079849 10 H 2.712405 3.213034 4.123935 3.474887 2.500676 11 H 3.492596 3.583641 4.271277 2.927006 2.125361 12 H 1.078600 2.148175 2.783418 4.112206 3.513974 13 H 3.474887 2.500676 1.076357 2.712405 3.213034 14 H 2.927006 2.125361 1.087921 3.492596 3.583641 15 H 4.112206 3.513974 3.047348 1.078600 2.148175 16 H 4.535590 3.467076 2.911986 1.077681 2.117463 6 7 8 9 10 6 C 0.000000 7 H 2.911986 0.000000 8 H 2.583101 2.354843 0.000000 9 H 2.192160 3.492368 1.483649 0.000000 10 H 1.076357 2.914200 3.352455 3.200991 0.000000 11 H 1.087921 3.831251 3.585907 2.925284 1.164796 12 H 3.047348 1.805572 3.037788 3.916613 3.108596 13 H 4.123935 4.450629 3.200991 3.352455 4.974887 14 H 4.271277 3.804605 2.925284 3.585907 5.001652 15 H 2.783418 5.020370 3.916613 3.037788 3.578997 16 H 3.417330 5.341376 3.492368 2.354843 4.450629 11 12 13 14 15 11 H 0.000000 12 H 3.957964 0.000000 13 H 5.001652 3.578997 0.000000 14 H 5.274288 2.999551 1.164796 0.000000 15 H 2.999551 4.289819 3.108596 3.957964 0.000000 16 H 3.804605 5.020370 2.914200 3.831251 1.805572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431903 1.795672 -0.224122 2 6 0 0.431903 0.962360 0.427097 3 6 0 1.602266 0.381036 -0.139466 4 6 0 0.431903 -1.795672 -0.224122 5 6 0 -0.431903 -0.962360 0.427097 6 6 0 -1.602266 -0.381036 -0.139466 7 1 0 -1.079932 2.442605 0.344149 8 1 0 0.117079 0.732527 1.434141 9 1 0 -0.117079 -0.732527 1.434141 10 1 0 -2.486751 0.058692 -0.567101 11 1 0 -2.404161 -1.083760 -0.355601 12 1 0 -0.266028 2.128348 -1.236639 13 1 0 2.486751 -0.058692 -0.567101 14 1 0 2.404161 1.083760 -0.355601 15 1 0 0.266028 -2.128348 -1.236639 16 1 0 1.079932 -2.442605 0.344149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565062 3.5383709 2.2469757 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3065216897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.089755973 A.U. after 13 cycles Convg = 0.5793D-08 -V/T = 1.9997 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022918948 0.055787465 0.001308073 2 6 -0.001744410 0.055117363 -0.024107747 3 6 0.012257229 0.068516789 -0.021319634 4 6 -0.017600960 -0.057553385 -0.004128502 5 6 -0.008691884 -0.051651829 0.029642702 6 6 -0.011089936 -0.068904406 0.020700553 7 1 -0.002338407 -0.022234505 0.007181490 8 1 0.006413351 0.016465285 -0.019792645 9 1 0.010033045 -0.021926565 0.011070195 10 1 -0.048838772 0.084102250 -0.048244346 11 1 0.064381552 -0.034264372 0.063884841 12 1 0.002113652 -0.001553526 0.006142910 13 1 -0.024719066 -0.059676230 0.087256211 14 1 -0.004192585 0.014277693 -0.095806440 15 1 -0.003016831 0.001853440 -0.005663904 16 1 0.004115074 0.021644535 -0.008123757 ------------------------------------------------------------------- Cartesian Forces: Max 0.095806440 RMS 0.038213735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070531560 RMS 0.025553162 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- -0.28689 -0.07191 -0.05029 -0.04858 -0.02998 Eigenvalues --- -0.02498 -0.01849 -0.01057 0.00617 0.01801 Eigenvalues --- 0.02016 0.02087 0.02410 0.02483 0.03380 Eigenvalues --- 0.03710 0.04160 0.04661 0.05994 0.06043 Eigenvalues --- 0.07982 0.09116 0.10930 0.11257 0.12919 Eigenvalues --- 0.14774 0.15364 0.24938 0.31435 0.31842 Eigenvalues --- 0.32216 0.33396 0.34700 0.38097 0.38185 Eigenvalues --- 0.38185 0.38652 0.38869 0.40092 0.40278 Eigenvalues --- 0.45848 0.694361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22792 -0.00442 -0.00140 -0.26650 -0.04492 R6 R7 R8 R9 R10 1 0.34871 -0.03108 0.01830 -0.22792 0.00140 R11 R12 R13 R14 R15 1 0.00442 0.26650 0.04492 0.03108 -0.01830 R16 A1 A2 A3 A4 1 -0.34871 0.01621 -0.03698 -0.00080 0.01254 A5 A6 A7 A8 A9 1 0.00049 -0.01373 -0.13824 0.06941 -0.07550 A10 A11 A12 A13 A14 1 0.17284 0.22156 0.03605 -0.01731 -0.13788 A15 A16 A17 A18 A19 1 0.10443 0.03698 -0.01621 0.00080 -0.01254 A20 A21 A22 A23 A24 1 -0.00049 0.01373 -0.06941 0.07550 -0.03605 A25 A26 A27 A28 A29 1 0.01731 -0.10443 0.13788 0.13824 -0.17284 A30 D1 D2 D3 D4 1 -0.22156 0.04912 0.06537 -0.01224 0.00401 D5 D6 D7 D8 D9 1 -0.08152 -0.01848 -0.01708 -0.09862 -0.03558 D10 D11 D12 D13 D14 1 -0.03418 -0.04871 -0.00440 -0.01141 0.01146 D15 D16 D17 D18 D19 1 0.05578 0.04876 -0.09666 -0.05235 -0.05936 D20 D21 D22 D23 D24 1 -0.16484 -0.18110 0.01224 -0.00401 -0.04912 D25 D26 D27 D28 D29 1 -0.06537 0.01848 0.01708 0.03558 0.03418 D30 D31 D32 D33 D34 1 0.16484 0.18110 0.04871 -0.01146 0.09666 D35 D36 D37 D38 D39 1 0.01141 -0.04876 0.05936 0.00440 -0.05578 D40 D41 D42 1 0.05235 0.08152 0.09862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00938 0.22792 0.00000 -0.28689 2 R2 0.00203 -0.00442 -0.04104 -0.07191 3 R3 0.00169 -0.00140 0.00000 -0.05029 4 R4 -0.04958 -0.26650 -0.06111 -0.04858 5 R5 0.00000 -0.04492 0.00000 -0.02998 6 R6 0.25378 0.34871 0.05060 -0.02498 7 R7 -0.00190 -0.03108 0.00000 -0.01849 8 R8 -0.00182 0.01830 0.02340 -0.01057 9 R9 -0.00938 -0.22792 0.00000 0.00617 10 R10 -0.00169 0.00140 0.00000 0.01801 11 R11 -0.00203 0.00442 -0.06055 0.02016 12 R12 0.04958 0.26650 0.00000 0.02087 13 R13 0.00000 0.04492 0.00000 0.02410 14 R14 0.00190 0.03108 -0.00339 0.02483 15 R15 0.00182 -0.01830 -0.00661 0.03380 16 R16 -0.25378 -0.34871 0.00000 0.03710 17 A1 -0.01874 0.01621 0.06318 0.04160 18 A2 0.00341 -0.03698 -0.03884 0.04661 19 A3 -0.01338 -0.00080 0.00000 0.05994 20 A4 0.02884 0.01254 0.00699 0.06043 21 A5 -0.02209 0.00049 0.01702 0.07982 22 A6 -0.00695 -0.01373 0.00000 0.09116 23 A7 -0.06256 -0.13824 0.00000 0.10930 24 A8 -0.11075 0.06941 -0.08461 0.11257 25 A9 0.04750 -0.07550 -0.00783 0.12919 26 A10 0.00745 0.17284 0.00000 0.14774 27 A11 -0.00630 0.22156 -0.02587 0.15364 28 A12 0.01536 0.03605 0.00000 0.24938 29 A13 -0.03735 -0.01731 0.03987 0.31435 30 A14 -0.02359 -0.13788 0.00000 0.31842 31 A15 -0.00981 0.10443 0.01172 0.32216 32 A16 -0.00341 0.03698 0.00000 0.33396 33 A17 0.01874 -0.01621 0.04137 0.34700 34 A18 0.01338 0.00080 0.00000 0.38097 35 A19 -0.02884 -0.01254 0.00000 0.38185 36 A20 0.02209 -0.00049 -0.00254 0.38185 37 A21 0.00695 0.01373 -0.00506 0.38652 38 A22 0.11075 -0.06941 0.00000 0.38869 39 A23 -0.04750 0.07550 0.04456 0.40092 40 A24 -0.01536 -0.03605 0.00000 0.40278 41 A25 0.03735 0.01731 -0.03858 0.45848 42 A26 0.00981 -0.10443 -0.15666 0.69436 43 A27 0.02359 0.13788 0.000001000.00000 44 A28 0.06256 0.13824 0.000001000.00000 45 A29 -0.00745 -0.17284 0.000001000.00000 46 A30 0.00630 -0.22156 0.000001000.00000 47 D1 0.08503 0.04912 0.000001000.00000 48 D2 0.09001 0.06537 0.000001000.00000 49 D3 -0.00014 -0.01224 0.000001000.00000 50 D4 0.00484 0.00401 0.000001000.00000 51 D5 0.00425 -0.08152 0.000001000.00000 52 D6 -0.28029 -0.01848 0.000001000.00000 53 D7 -0.11451 -0.01708 0.000001000.00000 54 D8 -0.00142 -0.09862 0.000001000.00000 55 D9 -0.28595 -0.03558 0.000001000.00000 56 D10 -0.12018 -0.03418 0.000001000.00000 57 D11 -0.03599 -0.04871 0.000001000.00000 58 D12 -0.04988 -0.00440 0.000001000.00000 59 D13 -0.05259 -0.01141 0.000001000.00000 60 D14 -0.13207 0.01146 0.000001000.00000 61 D15 -0.14596 0.05578 0.000001000.00000 62 D16 -0.14868 0.04876 0.000001000.00000 63 D17 0.22154 -0.09666 0.000001000.00000 64 D18 0.20766 -0.05235 0.000001000.00000 65 D19 0.20494 -0.05936 0.000001000.00000 66 D20 -0.04962 -0.16484 0.000001000.00000 67 D21 -0.05461 -0.18110 0.000001000.00000 68 D22 0.00014 0.01224 0.000001000.00000 69 D23 -0.00484 -0.00401 0.000001000.00000 70 D24 -0.08503 -0.04912 0.000001000.00000 71 D25 -0.09001 -0.06537 0.000001000.00000 72 D26 0.28029 0.01848 0.000001000.00000 73 D27 0.11451 0.01708 0.000001000.00000 74 D28 0.28595 0.03558 0.000001000.00000 75 D29 0.12018 0.03418 0.000001000.00000 76 D30 0.04962 0.16484 0.000001000.00000 77 D31 0.05461 0.18110 0.000001000.00000 78 D32 0.03599 0.04871 0.000001000.00000 79 D33 0.13207 -0.01146 0.000001000.00000 80 D34 -0.22154 0.09666 0.000001000.00000 81 D35 0.05259 0.01141 0.000001000.00000 82 D36 0.14868 -0.04876 0.000001000.00000 83 D37 -0.20494 0.05936 0.000001000.00000 84 D38 0.04988 0.00440 0.000001000.00000 85 D39 0.14596 -0.05578 0.000001000.00000 86 D40 -0.20766 0.05235 0.000001000.00000 87 D41 -0.00425 0.08152 0.000001000.00000 88 D42 0.00142 0.09862 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.77619095D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03110517 RMS(Int)= 0.00654241 Iteration 2 RMS(Cart)= 0.00153030 RMS(Int)= 0.00072290 Iteration 3 RMS(Cart)= 0.00002813 RMS(Int)= 0.00071487 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00071487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58047 -0.04366 0.00000 -0.02653 -0.02680 2.55366 R2 2.03652 -0.00306 0.00000 -0.00145 -0.00145 2.03507 R3 2.03826 -0.00196 0.00000 -0.00177 -0.00177 2.03649 R4 2.69157 -0.02208 0.00000 -0.00318 -0.00295 2.68862 R5 2.04062 -0.01596 0.00000 0.00183 0.00183 2.04245 R6 4.67300 0.07053 0.00000 0.05549 0.05550 4.72851 R7 2.03402 0.00939 0.00000 0.00109 0.00109 2.03511 R8 2.05587 0.03460 0.00000 0.02171 0.02171 2.07758 R9 2.58047 -0.04366 0.00000 -0.02653 -0.02680 2.55366 R10 2.03826 -0.00196 0.00000 -0.00177 -0.00177 2.03649 R11 2.03652 -0.00306 0.00000 -0.00145 -0.00145 2.03507 R12 2.69157 -0.02208 0.00000 -0.00318 -0.00295 2.68862 R13 2.04062 -0.01596 0.00000 0.00183 0.00183 2.04245 R14 2.03402 0.00939 0.00000 0.00109 0.00109 2.03511 R15 2.05587 0.03460 0.00000 0.02171 0.02171 2.07758 R16 4.67300 0.07053 0.00000 0.05549 0.05550 4.72851 A1 2.08891 -0.00252 0.00000 -0.01331 -0.01331 2.07560 A2 2.13960 -0.00152 0.00000 0.01437 0.01399 2.15359 A3 1.98485 0.00742 0.00000 0.00846 0.00846 1.99331 A4 2.18850 0.02005 0.00000 -0.00890 -0.00942 2.17908 A5 1.97165 -0.02025 0.00000 -0.02570 -0.02551 1.94614 A6 2.12193 -0.00036 0.00000 0.03383 0.03403 2.15596 A7 1.55478 0.02095 0.00000 0.00915 0.00826 1.56304 A8 3.14097 -0.04632 0.00000 -0.09285 -0.09295 3.04802 A9 2.00541 -0.03692 0.00000 -0.02171 -0.02011 1.98530 A10 1.58650 -0.04406 0.00000 -0.05550 -0.05768 1.52883 A11 2.71561 0.01523 0.00000 0.01243 0.01166 2.72727 A12 1.13653 0.06323 0.00000 0.07450 0.07693 1.21347 A13 1.31388 0.01203 0.00000 -0.00716 -0.00667 1.30720 A14 1.95672 -0.02282 0.00000 -0.00413 -0.00391 1.95281 A15 1.79852 0.00134 0.00000 -0.01489 -0.01551 1.78301 A16 2.13960 -0.00152 0.00000 0.01437 0.01399 2.15359 A17 2.08891 -0.00252 0.00000 -0.01331 -0.01331 2.07560 A18 1.98485 0.00742 0.00000 0.00846 0.00846 1.99331 A19 2.18850 0.02005 0.00000 -0.00890 -0.00942 2.17908 A20 1.97165 -0.02025 0.00000 -0.02570 -0.02551 1.94614 A21 2.12193 -0.00036 0.00000 0.03383 0.03403 2.15596 A22 3.14097 -0.04632 0.00000 -0.09285 -0.09295 3.04802 A23 2.00541 -0.03692 0.00000 -0.02171 -0.02011 1.98530 A24 1.13653 0.06323 0.00000 0.07450 0.07693 1.21347 A25 1.31388 0.01203 0.00000 -0.00716 -0.00667 1.30720 A26 1.79852 0.00134 0.00000 -0.01489 -0.01551 1.78301 A27 1.95672 -0.02282 0.00000 -0.00413 -0.00391 1.95281 A28 1.55478 0.02095 0.00000 0.00915 0.00826 1.56304 A29 1.58650 -0.04406 0.00000 -0.05550 -0.05768 1.52883 A30 2.71561 0.01523 0.00000 0.01243 0.01166 2.72727 D1 -2.77847 -0.02565 0.00000 -0.03587 -0.03533 -2.81380 D2 0.41326 -0.01300 0.00000 -0.01938 -0.01936 0.39390 D3 -0.05445 -0.01428 0.00000 -0.00696 -0.00662 -0.06107 D4 3.13728 -0.00162 0.00000 0.00953 0.00935 -3.13655 D5 -1.85778 0.01823 0.00000 -0.00905 -0.00860 -1.86638 D6 -2.90618 0.00709 0.00000 0.02979 0.02957 -2.87661 D7 1.20206 0.01630 0.00000 -0.00819 -0.00815 1.19391 D8 1.22962 0.00410 0.00000 -0.02859 -0.02820 1.20141 D9 0.18122 -0.00704 0.00000 0.01025 0.00996 0.19118 D10 -1.99373 0.00216 0.00000 -0.02773 -0.02775 -2.02148 D11 -0.09565 0.00466 0.00000 0.00513 0.00471 -0.09094 D12 1.99226 0.00847 0.00000 0.01869 0.01804 2.01029 D13 -2.14978 0.00603 0.00000 0.01727 0.01646 -2.13331 D14 3.04541 -0.03549 0.00000 -0.07533 -0.07404 2.97137 D15 -1.14987 -0.03168 0.00000 -0.06177 -0.06071 -1.21059 D16 0.99128 -0.03413 0.00000 -0.06320 -0.06228 0.92899 D17 -3.05701 0.01820 0.00000 0.01005 0.01020 -3.04681 D18 -0.96911 0.02201 0.00000 0.02361 0.02353 -0.94558 D19 1.17204 0.01956 0.00000 0.02218 0.02196 1.19400 D20 1.81472 -0.03423 0.00000 -0.01721 -0.01643 1.79829 D21 -1.27673 -0.02158 0.00000 -0.00072 -0.00046 -1.27719 D22 -0.05445 -0.01428 0.00000 -0.00696 -0.00662 -0.06107 D23 3.13728 -0.00162 0.00000 0.00953 0.00935 -3.13655 D24 -2.77847 -0.02565 0.00000 -0.03587 -0.03533 -2.81380 D25 0.41326 -0.01300 0.00000 -0.01938 -0.01936 0.39390 D26 -2.90618 0.00709 0.00000 0.02979 0.02957 -2.87661 D27 1.20206 0.01630 0.00000 -0.00819 -0.00815 1.19391 D28 0.18122 -0.00704 0.00000 0.01025 0.00996 0.19118 D29 -1.99373 0.00216 0.00000 -0.02773 -0.02775 -2.02148 D30 1.81472 -0.03423 0.00000 -0.01721 -0.01643 1.79829 D31 -1.27673 -0.02158 0.00000 -0.00072 -0.00046 -1.27719 D32 -0.09565 0.00466 0.00000 0.00513 0.00471 -0.09094 D33 3.04541 -0.03549 0.00000 -0.07533 -0.07404 2.97137 D34 -3.05701 0.01820 0.00000 0.01005 0.01020 -3.04681 D35 -2.14978 0.00603 0.00000 0.01727 0.01646 -2.13331 D36 0.99128 -0.03413 0.00000 -0.06320 -0.06228 0.92899 D37 1.17204 0.01956 0.00000 0.02218 0.02196 1.19400 D38 1.99226 0.00847 0.00000 0.01869 0.01804 2.01029 D39 -1.14987 -0.03168 0.00000 -0.06177 -0.06071 -1.21059 D40 -0.96911 0.02201 0.00000 0.02361 0.02353 -0.94558 D41 -1.85778 0.01823 0.00000 -0.00905 -0.00860 -1.86638 D42 1.22962 0.00410 0.00000 -0.02859 -0.02820 1.20141 Item Value Threshold Converged? Maximum Force 0.070532 0.000450 NO RMS Force 0.025553 0.000300 NO Maximum Displacement 0.108293 0.001800 NO RMS Displacement 0.031488 0.001200 NO Predicted change in Energy=-5.603596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074086 -0.293969 -0.017256 2 6 0 -0.036057 0.013059 1.298194 3 6 0 1.141584 0.355260 2.019509 4 6 0 1.077341 -1.878253 3.145738 5 6 0 -0.055271 -1.821808 2.410807 6 6 0 -0.253493 -2.489240 1.170050 7 1 0 -1.015349 -0.239985 -0.537693 8 1 0 -1.007655 -0.096318 1.758844 9 1 0 -0.779035 -1.149460 2.849303 10 1 0 -0.483275 -2.934529 0.216791 11 1 0 -0.305287 -3.583790 1.259390 12 1 0 0.789516 -0.254627 -0.660686 13 1 0 1.980258 0.598357 2.649839 14 1 0 1.573223 1.323676 1.728716 15 1 0 1.926634 -2.486389 2.880723 16 1 0 1.036714 -1.606186 4.186925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351340 0.000000 3 C 2.459220 1.422756 0.000000 4 C 3.720251 2.868821 2.502219 0.000000 5 C 2.868821 2.145929 2.514995 1.351340 0.000000 6 C 2.502219 2.514995 3.280092 2.459220 1.422756 7 H 1.076914 2.096073 3.397934 4.542129 3.481029 8 H 2.016221 1.080816 2.211582 3.073430 2.075910 9 H 3.073430 2.075910 2.577114 2.016221 1.080816 10 H 2.682307 3.171390 4.088114 3.482811 2.497007 11 H 3.536410 3.607119 4.264661 2.894620 2.119634 12 H 1.077664 2.142530 2.771165 4.148237 3.550182 13 H 3.482811 2.497007 1.076934 2.682307 3.171390 14 H 2.894620 2.119634 1.099410 3.536410 3.607119 15 H 4.148237 3.550182 3.071313 1.077664 2.142530 16 H 4.542129 3.481029 2.925058 1.076914 2.096073 6 7 8 9 10 6 C 0.000000 7 H 2.925058 0.000000 8 H 2.577114 2.301038 0.000000 9 H 2.211582 3.514929 1.533126 0.000000 10 H 1.076934 2.848318 3.272360 3.194380 0.000000 11 H 1.099410 3.861959 3.592385 2.945882 1.241061 12 H 3.071313 1.809110 3.018113 3.947290 3.093839 13 H 4.088114 4.453856 3.194380 3.272360 4.946716 14 H 4.264661 3.779199 2.945882 3.592385 4.964616 15 H 2.771165 5.038567 3.947290 3.018113 3.620086 16 H 3.397934 5.329117 3.514929 2.301038 4.453856 11 12 13 14 15 11 H 0.000000 12 H 3.996075 0.000000 13 H 4.964616 3.620086 0.000000 14 H 5.275631 2.968918 1.241061 0.000000 15 H 2.968918 4.337669 3.093839 3.996075 0.000000 16 H 3.779199 5.038567 2.848318 3.861959 1.809110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426341 1.810608 -0.219490 2 6 0 0.426341 0.984625 0.426116 3 6 0 1.589571 0.403750 -0.151564 4 6 0 0.426341 -1.810608 -0.219490 5 6 0 -0.426341 -0.984625 0.426116 6 6 0 -1.589571 -0.403750 -0.151564 7 1 0 -1.088050 2.432286 0.359647 8 1 0 0.081700 0.762197 1.426072 9 1 0 -0.081700 -0.762197 1.426072 10 1 0 -2.471356 0.099503 -0.510700 11 1 0 -2.383038 -1.131018 -0.375604 12 1 0 -0.270774 2.151865 -1.229788 13 1 0 2.471356 -0.099503 -0.510700 14 1 0 2.383038 1.131018 -0.375604 15 1 0 0.270774 -2.151865 -1.229788 16 1 0 1.088050 -2.432286 0.359647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6318594 3.4613631 2.2306819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0777644887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.145051402 A.U. after 13 cycles Convg = 0.2960D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020790731 0.047264468 -0.011750125 2 6 -0.003623402 0.049232105 -0.007772443 3 6 0.021252652 0.077996134 -0.024398053 4 6 -0.004510148 -0.052670688 0.003115615 5 6 -0.019156339 -0.041667739 0.019853823 6 6 -0.009334264 -0.081953820 0.018077060 7 1 -0.001444649 -0.020785507 0.004937709 8 1 0.007187979 0.014273487 -0.013410532 9 1 0.006553013 -0.018836396 0.006122909 10 1 -0.050321741 0.083562862 -0.035248829 11 1 0.064670174 -0.020944520 0.052776359 12 1 0.002285827 -0.001210835 0.005877227 13 1 -0.035015967 -0.055225154 0.080508223 14 1 -0.001955940 0.000119287 -0.086037251 15 1 -0.002902581 0.001415638 -0.005550127 16 1 0.005524653 0.019430679 -0.007101566 ------------------------------------------------------------------- Cartesian Forces: Max 0.086037251 RMS 0.036246072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062109575 RMS 0.022516042 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- -0.28693 -0.07440 -0.05059 -0.03999 -0.02793 Eigenvalues --- -0.02575 -0.01550 0.00117 0.00624 0.01895 Eigenvalues --- 0.02188 0.02415 0.02440 0.02854 0.03383 Eigenvalues --- 0.03714 0.03748 0.04859 0.05991 0.06038 Eigenvalues --- 0.08094 0.09098 0.10915 0.11454 0.13295 Eigenvalues --- 0.14743 0.15290 0.24956 0.31283 0.31849 Eigenvalues --- 0.33383 0.33608 0.35287 0.38097 0.38185 Eigenvalues --- 0.38187 0.38658 0.38869 0.40103 0.40280 Eigenvalues --- 0.46253 0.686331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22755 -0.00449 -0.00139 -0.26652 -0.04564 R6 R7 R8 R9 R10 1 0.34633 -0.03092 0.01828 -0.22755 0.00139 R11 R12 R13 R14 R15 1 0.00449 0.26652 0.04564 0.03092 -0.01828 R16 A1 A2 A3 A4 1 -0.34633 0.01675 -0.03645 -0.00021 0.01019 A5 A6 A7 A8 A9 1 0.00149 -0.01268 -0.14092 0.06081 -0.07331 A10 A11 A12 A13 A14 1 0.16617 0.22223 0.03656 -0.01322 -0.14093 A15 A16 A17 A18 A19 1 0.10579 0.03645 -0.01675 0.00021 -0.01019 A20 A21 A22 A23 A24 1 -0.00149 0.01268 -0.06081 0.07331 -0.03656 A25 A26 A27 A28 A29 1 0.01322 -0.10579 0.14093 0.14092 -0.16617 A30 D1 D2 D3 D4 1 -0.22223 0.04944 0.06649 -0.01131 0.00574 D5 D6 D7 D8 D9 1 -0.08499 -0.00200 -0.02039 -0.10336 -0.02036 D10 D11 D12 D13 D14 1 -0.03876 -0.04935 -0.00315 -0.01011 0.00683 D15 D16 D17 D18 D19 1 0.05303 0.04607 -0.09730 -0.05111 -0.05807 D20 D21 D22 D23 D24 1 -0.16907 -0.18612 0.01131 -0.00574 -0.04944 D25 D26 D27 D28 D29 1 -0.06649 0.00200 0.02039 0.02036 0.03876 D30 D31 D32 D33 D34 1 0.16907 0.18612 0.04935 -0.00683 0.09730 D35 D36 D37 D38 D39 1 0.01011 -0.04607 0.05807 0.00315 -0.05303 D40 D41 D42 1 0.05111 0.08499 0.10336 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00490 0.22755 0.00000 -0.28693 2 R2 0.00203 -0.00449 -0.05316 -0.07440 3 R3 0.00169 -0.00139 0.00000 -0.05059 4 R4 -0.05303 -0.26652 0.07609 -0.03999 5 R5 0.00000 -0.04564 0.00000 -0.02793 6 R6 0.24887 0.34633 0.02767 -0.02575 7 R7 -0.00190 -0.03092 0.00000 -0.01550 8 R8 -0.00182 0.01828 -0.01497 0.00117 9 R9 -0.00490 -0.22755 0.00000 0.00624 10 R10 -0.00169 0.00139 0.00000 0.01895 11 R11 -0.00203 0.00449 0.00000 0.02188 12 R12 0.05303 0.26652 0.00000 0.02415 13 R13 0.00000 0.04564 -0.03074 0.02440 14 R14 0.00190 0.03092 -0.08369 0.02854 15 R15 0.00182 -0.01828 -0.01338 0.03383 16 R16 -0.24887 -0.34633 0.00000 0.03714 17 A1 -0.01744 0.01675 -0.02786 0.03748 18 A2 0.00325 -0.03645 0.02275 0.04859 19 A3 -0.01271 -0.00021 0.00000 0.05991 20 A4 0.02420 0.01019 0.00077 0.06038 21 A5 -0.02032 0.00149 0.01713 0.08094 22 A6 -0.00426 -0.01268 0.00000 0.09098 23 A7 -0.05948 -0.14092 0.00000 0.10915 24 A8 -0.10774 0.06081 -0.07147 0.11454 25 A9 0.04479 -0.07331 -0.03792 0.13295 26 A10 0.02469 0.16617 0.00000 0.14743 27 A11 -0.00632 0.22223 -0.01949 0.15290 28 A12 0.00988 0.03656 0.00000 0.24956 29 A13 -0.03810 -0.01322 0.03203 0.31283 30 A14 -0.02273 -0.14093 0.00000 0.31849 31 A15 -0.01004 0.10579 0.00000 0.33383 32 A16 -0.00325 0.03645 0.01401 0.33608 33 A17 0.01744 -0.01675 0.02876 0.35287 34 A18 0.01271 0.00021 0.00000 0.38097 35 A19 -0.02420 -0.01019 0.00000 0.38185 36 A20 0.02032 -0.00149 -0.00205 0.38187 37 A21 0.00426 0.01268 -0.00398 0.38658 38 A22 0.10774 -0.06081 0.00000 0.38869 39 A23 -0.04479 0.07331 0.03550 0.40103 40 A24 -0.00988 -0.03656 0.00000 0.40280 41 A25 0.03810 0.01322 -0.03363 0.46253 42 A26 0.01004 -0.10579 -0.11793 0.68633 43 A27 0.02273 0.14093 0.000001000.00000 44 A28 0.05948 0.14092 0.000001000.00000 45 A29 -0.02469 -0.16617 0.000001000.00000 46 A30 0.00632 -0.22223 0.000001000.00000 47 D1 0.08422 0.04944 0.000001000.00000 48 D2 0.09091 0.06649 0.000001000.00000 49 D3 -0.00151 -0.01131 0.000001000.00000 50 D4 0.00518 0.00574 0.000001000.00000 51 D5 0.00487 -0.08499 0.000001000.00000 52 D6 -0.28001 -0.00200 0.000001000.00000 53 D7 -0.10832 -0.02039 0.000001000.00000 54 D8 -0.00299 -0.10336 0.000001000.00000 55 D9 -0.28787 -0.02036 0.000001000.00000 56 D10 -0.11618 -0.03876 0.000001000.00000 57 D11 -0.03256 -0.04935 0.000001000.00000 58 D12 -0.04603 -0.00315 0.000001000.00000 59 D13 -0.04868 -0.01011 0.000001000.00000 60 D14 -0.13791 0.00683 0.000001000.00000 61 D15 -0.15137 0.05303 0.000001000.00000 62 D16 -0.15403 0.04607 0.000001000.00000 63 D17 0.22203 -0.09730 0.000001000.00000 64 D18 0.20856 -0.05111 0.000001000.00000 65 D19 0.20590 -0.05807 0.000001000.00000 66 D20 -0.04865 -0.16907 0.000001000.00000 67 D21 -0.05535 -0.18612 0.000001000.00000 68 D22 0.00151 0.01131 0.000001000.00000 69 D23 -0.00518 -0.00574 0.000001000.00000 70 D24 -0.08422 -0.04944 0.000001000.00000 71 D25 -0.09091 -0.06649 0.000001000.00000 72 D26 0.28001 0.00200 0.000001000.00000 73 D27 0.10832 0.02039 0.000001000.00000 74 D28 0.28787 0.02036 0.000001000.00000 75 D29 0.11618 0.03876 0.000001000.00000 76 D30 0.04865 0.16907 0.000001000.00000 77 D31 0.05535 0.18612 0.000001000.00000 78 D32 0.03256 0.04935 0.000001000.00000 79 D33 0.13791 -0.00683 0.000001000.00000 80 D34 -0.22203 0.09730 0.000001000.00000 81 D35 0.04868 0.01011 0.000001000.00000 82 D36 0.15403 -0.04607 0.000001000.00000 83 D37 -0.20590 0.05807 0.000001000.00000 84 D38 0.04603 0.00315 0.000001000.00000 85 D39 0.15137 -0.05303 0.000001000.00000 86 D40 -0.20856 0.05111 0.000001000.00000 87 D41 -0.00487 0.08499 0.000001000.00000 88 D42 0.00299 0.10336 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.73572421D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02958512 RMS(Int)= 0.00330248 Iteration 2 RMS(Cart)= 0.00155660 RMS(Int)= 0.00081785 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00081779 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55366 -0.02568 0.00000 0.00377 0.00335 2.55702 R2 2.03507 -0.00217 0.00000 -0.00129 -0.00129 2.03379 R3 2.03649 -0.00172 0.00000 -0.00170 -0.00170 2.03479 R4 2.68862 -0.02027 0.00000 -0.01587 -0.01549 2.67312 R5 2.04245 -0.01362 0.00000 -0.00184 -0.00184 2.04061 R6 4.72851 0.06211 0.00000 0.05136 0.05137 4.77988 R7 2.03511 0.00739 0.00000 0.00288 0.00288 2.03799 R8 2.07758 0.02209 0.00000 0.00690 0.00690 2.08448 R9 2.55366 -0.02568 0.00000 0.00377 0.00335 2.55702 R10 2.03649 -0.00172 0.00000 -0.00170 -0.00170 2.03479 R11 2.03507 -0.00217 0.00000 -0.00129 -0.00129 2.03379 R12 2.68862 -0.02027 0.00000 -0.01587 -0.01549 2.67312 R13 2.04245 -0.01362 0.00000 -0.00184 -0.00184 2.04061 R14 2.03511 0.00739 0.00000 0.00288 0.00288 2.03799 R15 2.07758 0.02209 0.00000 0.00690 0.00690 2.08448 R16 4.72851 0.06211 0.00000 0.05136 0.05137 4.77988 A1 2.07560 -0.00094 0.00000 0.00120 0.00152 2.07713 A2 2.15359 -0.00201 0.00000 -0.00452 -0.00488 2.14871 A3 1.99331 0.00611 0.00000 0.00844 0.00836 2.00167 A4 2.17908 0.01618 0.00000 -0.00874 -0.00933 2.16975 A5 1.94614 -0.01344 0.00000 0.00834 0.00852 1.95466 A6 2.15596 -0.00341 0.00000 -0.00071 -0.00045 2.15551 A7 1.56304 0.01758 0.00000 -0.00025 -0.00109 1.56195 A8 3.04802 -0.04853 0.00000 -0.10609 -0.10616 2.94186 A9 1.98530 -0.02798 0.00000 0.00073 0.00247 1.98777 A10 1.52883 -0.04282 0.00000 -0.05930 -0.06163 1.46720 A11 2.72727 0.00985 0.00000 -0.00107 -0.00206 2.72521 A12 1.21347 0.05781 0.00000 0.06857 0.07133 1.28480 A13 1.30720 0.00986 0.00000 0.01040 0.01067 1.31787 A14 1.95281 -0.01909 0.00000 -0.01466 -0.01430 1.93851 A15 1.78301 0.00027 0.00000 -0.01028 -0.01086 1.77215 A16 2.15359 -0.00201 0.00000 -0.00452 -0.00488 2.14871 A17 2.07560 -0.00094 0.00000 0.00120 0.00152 2.07713 A18 1.99331 0.00611 0.00000 0.00844 0.00836 2.00167 A19 2.17908 0.01618 0.00000 -0.00874 -0.00933 2.16975 A20 1.94614 -0.01344 0.00000 0.00834 0.00852 1.95466 A21 2.15596 -0.00341 0.00000 -0.00071 -0.00045 2.15551 A22 3.04802 -0.04853 0.00000 -0.10609 -0.10616 2.94186 A23 1.98530 -0.02798 0.00000 0.00073 0.00247 1.98777 A24 1.21347 0.05781 0.00000 0.06857 0.07133 1.28480 A25 1.30720 0.00986 0.00000 0.01040 0.01067 1.31787 A26 1.78301 0.00027 0.00000 -0.01028 -0.01086 1.77215 A27 1.95281 -0.01909 0.00000 -0.01466 -0.01430 1.93851 A28 1.56304 0.01758 0.00000 -0.00025 -0.00109 1.56195 A29 1.52883 -0.04282 0.00000 -0.05930 -0.06163 1.46720 A30 2.72727 0.00985 0.00000 -0.00107 -0.00206 2.72521 D1 -2.81380 -0.02299 0.00000 -0.03097 -0.03068 -2.84448 D2 0.39390 -0.01180 0.00000 -0.01265 -0.01251 0.38139 D3 -0.06107 -0.01195 0.00000 -0.01336 -0.01313 -0.07420 D4 -3.13655 -0.00076 0.00000 0.00497 0.00504 -3.13151 D5 -1.86638 0.01470 0.00000 -0.00217 -0.00149 -1.86787 D6 -2.87661 0.00908 0.00000 0.03903 0.03830 -2.83831 D7 1.19391 0.01317 0.00000 -0.00542 -0.00527 1.18864 D8 1.20141 0.00197 0.00000 -0.02235 -0.02144 1.17998 D9 0.19118 -0.00364 0.00000 0.01885 0.01836 0.20954 D10 -2.02148 0.00045 0.00000 -0.02561 -0.02521 -2.04670 D11 -0.09094 0.00752 0.00000 0.02655 0.02620 -0.06473 D12 2.01029 0.00985 0.00000 0.02600 0.02525 2.03554 D13 -2.13331 0.00752 0.00000 0.02224 0.02150 -2.11181 D14 2.97137 -0.03398 0.00000 -0.06141 -0.05986 2.91151 D15 -1.21059 -0.03166 0.00000 -0.06196 -0.06081 -1.27140 D16 0.92899 -0.03399 0.00000 -0.06573 -0.06456 0.86443 D17 -3.04681 0.01756 0.00000 0.03354 0.03380 -3.01301 D18 -0.94558 0.01989 0.00000 0.03299 0.03284 -0.91274 D19 1.19400 0.01756 0.00000 0.02922 0.02909 1.22309 D20 1.79829 -0.02871 0.00000 -0.02426 -0.02340 1.77490 D21 -1.27719 -0.01752 0.00000 -0.00593 -0.00522 -1.28241 D22 -0.06107 -0.01195 0.00000 -0.01336 -0.01313 -0.07420 D23 -3.13655 -0.00076 0.00000 0.00497 0.00504 -3.13151 D24 -2.81380 -0.02299 0.00000 -0.03097 -0.03068 -2.84448 D25 0.39390 -0.01180 0.00000 -0.01265 -0.01251 0.38139 D26 -2.87661 0.00908 0.00000 0.03903 0.03830 -2.83831 D27 1.19391 0.01317 0.00000 -0.00542 -0.00527 1.18864 D28 0.19118 -0.00364 0.00000 0.01885 0.01836 0.20954 D29 -2.02148 0.00045 0.00000 -0.02561 -0.02521 -2.04670 D30 1.79829 -0.02871 0.00000 -0.02426 -0.02340 1.77490 D31 -1.27719 -0.01752 0.00000 -0.00593 -0.00522 -1.28241 D32 -0.09094 0.00752 0.00000 0.02655 0.02620 -0.06473 D33 2.97137 -0.03398 0.00000 -0.06141 -0.05986 2.91151 D34 -3.04681 0.01756 0.00000 0.03354 0.03380 -3.01301 D35 -2.13331 0.00752 0.00000 0.02224 0.02150 -2.11181 D36 0.92899 -0.03399 0.00000 -0.06573 -0.06456 0.86443 D37 1.19400 0.01756 0.00000 0.02922 0.02909 1.22309 D38 2.01029 0.00985 0.00000 0.02600 0.02525 2.03554 D39 -1.21059 -0.03166 0.00000 -0.06196 -0.06081 -1.27140 D40 -0.94558 0.01989 0.00000 0.03299 0.03284 -0.91274 D41 -1.86638 0.01470 0.00000 -0.00217 -0.00149 -1.86787 D42 1.20141 0.00197 0.00000 -0.02235 -0.02144 1.17998 Item Value Threshold Converged? Maximum Force 0.062110 0.000450 NO RMS Force 0.022516 0.000300 NO Maximum Displacement 0.096963 0.001800 NO RMS Displacement 0.029474 0.001200 NO Predicted change in Energy=-5.206731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081151 -0.285032 -0.018495 2 6 0 -0.030183 0.032891 1.295753 3 6 0 1.156859 0.361868 1.991222 4 6 0 1.070931 -1.882716 3.154123 5 6 0 -0.060308 -1.841918 2.412803 6 6 0 -0.228405 -2.509251 1.176931 7 1 0 -1.028878 -0.251001 -0.527350 8 1 0 -0.991726 -0.074303 1.775341 9 1 0 -0.795152 -1.171412 2.832906 10 1 0 -0.522118 -2.883219 0.208970 11 1 0 -0.253980 -3.608672 1.262737 12 1 0 0.778468 -0.249745 -0.665977 13 1 0 1.944746 0.571737 2.697094 14 1 0 1.604981 1.320975 1.681315 15 1 0 1.923506 -2.486563 2.893532 16 1 0 1.028173 -1.587841 4.188288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353115 0.000000 3 C 2.447470 1.414557 0.000000 4 C 3.734353 2.887133 2.529403 0.000000 5 C 2.887133 2.182571 2.552626 1.353115 0.000000 6 C 2.529403 2.552626 3.290190 2.447470 1.414557 7 H 1.076233 2.098021 3.390613 4.541468 3.480466 8 H 2.022721 1.079842 2.203013 3.070171 2.097227 9 H 3.070171 2.097227 2.621016 2.022721 1.079842 10 H 2.645140 3.150681 4.065215 3.494673 2.480818 11 H 3.566231 3.648582 4.276253 2.882994 2.116975 12 H 1.076765 2.140604 2.752809 4.164768 3.566153 13 H 3.494673 2.480818 1.078456 2.645140 3.150681 14 H 2.882994 2.116975 1.103060 3.566231 3.648582 15 H 4.164768 3.566153 3.084716 1.076765 2.140604 16 H 4.541468 3.480466 2.940242 1.076233 2.098021 6 7 8 9 10 6 C 0.000000 7 H 2.940242 0.000000 8 H 2.621016 2.309759 0.000000 9 H 2.203013 3.491862 1.536468 0.000000 10 H 1.078456 2.779846 3.250240 3.144816 0.000000 11 H 1.103060 3.883147 3.646751 2.949327 1.307136 12 H 3.084716 1.812654 3.020662 3.945621 3.064676 13 H 4.065215 4.462777 3.144816 3.250240 4.920661 14 H 4.276253 3.779752 2.949327 3.646751 4.936355 15 H 2.752809 5.041502 3.945621 3.020662 3.653120 16 H 3.390613 5.315622 3.491862 2.309759 4.462777 11 12 13 14 15 11 H 0.000000 12 H 4.008525 0.000000 13 H 4.936355 3.653120 0.000000 14 H 5.285108 2.942799 1.307136 0.000000 15 H 2.942799 4.357129 3.064676 4.008525 0.000000 16 H 3.779752 5.041502 2.779846 3.883147 1.812654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436022 1.815553 -0.207987 2 6 0 0.436022 1.000394 0.429177 3 6 0 1.585981 0.437037 -0.171816 4 6 0 0.436022 -1.815553 -0.207987 5 6 0 -0.436022 -1.000394 0.429177 6 6 0 -1.585981 -0.437037 -0.171816 7 1 0 -1.114353 2.412919 0.376220 8 1 0 0.108273 0.760566 1.429738 9 1 0 -0.108273 -0.760566 1.429738 10 1 0 -2.456990 0.128166 -0.463289 11 1 0 -2.366866 -1.175175 -0.421042 12 1 0 -0.289591 2.159232 -1.217871 13 1 0 2.456990 -0.128166 -0.463289 14 1 0 2.366866 1.175175 -0.421042 15 1 0 0.289591 -2.159232 -1.217871 16 1 0 1.114353 -2.412919 0.376220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6419109 3.4077922 2.2119427 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5238477138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.196138394 A.U. after 12 cycles Convg = 0.9687D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018838800 0.041808454 -0.009912949 2 6 -0.006819285 0.043549098 -0.004095626 3 6 0.030977480 0.078692731 -0.020377348 4 6 -0.004160083 -0.046682750 0.002127998 5 6 -0.020644135 -0.034429444 0.018661024 6 6 -0.008479335 -0.086163588 0.008445314 7 1 -0.000998983 -0.018811813 0.004342732 8 1 0.007248796 0.013977982 -0.013125655 9 1 0.006503490 -0.018544642 0.005832043 10 1 -0.051255978 0.079785264 -0.021247187 11 1 0.065858866 -0.012701137 0.042842939 12 1 0.002242490 -0.001038824 0.005151170 13 1 -0.044294385 -0.048056285 0.071922928 14 1 0.002201369 -0.009899319 -0.078939116 15 1 -0.002450184 0.001107793 -0.005041018 16 1 0.005231077 0.017406480 -0.006587250 ------------------------------------------------------------------- Cartesian Forces: Max 0.086163588 RMS 0.034359272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055208675 RMS 0.020667430 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 --- -0.28820 -0.06889 -0.05085 -0.02765 -0.02713 Eigenvalues --- -0.01813 -0.01183 0.00161 0.00634 0.01943 Eigenvalues --- 0.02352 0.02480 0.02483 0.03270 0.03379 Eigenvalues --- 0.03679 0.03721 0.05244 0.05992 0.06052 Eigenvalues --- 0.08138 0.09087 0.10897 0.11386 0.13397 Eigenvalues --- 0.14708 0.15329 0.24994 0.31489 0.31858 Eigenvalues --- 0.33377 0.33705 0.35194 0.38105 0.38186 Eigenvalues --- 0.38222 0.38658 0.38892 0.40230 0.40290 Eigenvalues --- 0.46332 0.694831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22798 -0.00456 -0.00139 -0.26610 -0.04628 R6 R7 R8 R9 R10 1 0.34544 -0.03076 0.01802 -0.22798 0.00139 R11 R12 R13 R14 R15 1 0.00456 0.26610 0.04628 0.03076 -0.01802 R16 A1 A2 A3 A4 1 -0.34544 0.01782 -0.03594 -0.00035 0.01002 A5 A6 A7 A8 A9 1 0.00134 -0.01268 -0.14424 0.05146 -0.06867 A10 A11 A12 A13 A14 1 0.15432 0.22111 0.03840 -0.00884 -0.14548 A15 A16 A17 A18 A19 1 0.10713 0.03594 -0.01782 0.00035 -0.01002 A20 A21 A22 A23 A24 1 -0.00134 0.01268 -0.05146 0.06867 -0.03840 A25 A26 A27 A28 A29 1 0.00884 -0.10713 0.14548 0.14424 -0.15432 A30 D1 D2 D3 D4 1 -0.22111 0.04945 0.06716 -0.00946 0.00825 D5 D6 D7 D8 D9 1 -0.08828 0.01307 -0.02356 -0.10715 -0.00580 D10 D11 D12 D13 D14 1 -0.04243 -0.05100 -0.00423 -0.01179 0.00568 D15 D16 D17 D18 D19 1 0.05245 0.04489 -0.09571 -0.04894 -0.05649 D20 D21 D22 D23 D24 1 -0.17295 -0.19066 0.00946 -0.00825 -0.04945 D25 D26 D27 D28 D29 1 -0.06716 -0.01307 0.02356 0.00580 0.04243 D30 D31 D32 D33 D34 1 0.17295 0.19066 0.05100 -0.00568 0.09571 D35 D36 D37 D38 D39 1 0.01179 -0.04489 0.05649 0.00423 -0.05245 D40 D41 D42 1 0.04894 0.08828 0.10715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00075 0.22798 0.00000 -0.28820 2 R2 0.00203 -0.00456 -0.03417 -0.06889 3 R3 0.00169 -0.00139 0.00000 -0.05085 4 R4 -0.05610 -0.26610 -0.00420 -0.02765 5 R5 0.00000 -0.04628 0.00000 -0.02713 6 R6 0.24418 0.34544 0.07436 -0.01813 7 R7 -0.00190 -0.03076 0.00000 -0.01183 8 R8 -0.00182 0.01802 -0.02197 0.00161 9 R9 -0.00075 -0.22798 0.00000 0.00634 10 R10 -0.00169 0.00139 0.00000 0.01943 11 R11 -0.00203 0.00456 0.00000 0.02352 12 R12 0.05610 0.26610 0.00000 0.02480 13 R13 0.00000 0.04628 -0.01017 0.02483 14 R14 0.00190 0.03076 -0.09250 0.03270 15 R15 0.00182 -0.01802 -0.02519 0.03379 16 R16 -0.24418 -0.34544 0.01642 0.03679 17 A1 -0.01642 0.01782 0.00000 0.03721 18 A2 0.00256 -0.03594 0.04832 0.05244 19 A3 -0.01209 -0.00035 0.00000 0.05992 20 A4 0.01913 0.01002 0.00886 0.06052 21 A5 -0.01836 0.00134 0.01880 0.08138 22 A6 -0.00137 -0.01268 0.00000 0.09087 23 A7 -0.05570 -0.14424 0.00000 0.10897 24 A8 -0.10383 0.05146 -0.06540 0.11386 25 A9 0.04113 -0.06867 -0.04024 0.13397 26 A10 0.04351 0.15432 0.00000 0.14708 27 A11 -0.00705 0.22111 -0.02213 0.15329 28 A12 0.00448 0.03840 0.00000 0.24994 29 A13 -0.03930 -0.00884 0.03009 0.31489 30 A14 -0.02172 -0.14548 0.00000 0.31858 31 A15 -0.01045 0.10713 0.00000 0.33377 32 A16 -0.00256 0.03594 0.01091 0.33705 33 A17 0.01642 -0.01782 0.02178 0.35194 34 A18 0.01209 0.00035 0.00000 0.38105 35 A19 -0.01913 -0.01002 -0.00163 0.38186 36 A20 0.01836 -0.00134 0.00000 0.38222 37 A21 0.00137 0.01268 -0.00320 0.38658 38 A22 0.10383 -0.05146 0.00000 0.38892 39 A23 -0.04113 0.06867 0.03094 0.40230 40 A24 -0.00448 -0.03840 0.00000 0.40290 41 A25 0.03930 0.00884 -0.02909 0.46332 42 A26 0.01045 -0.10713 -0.09144 0.69483 43 A27 0.02172 0.14548 0.000001000.00000 44 A28 0.05570 0.14424 0.000001000.00000 45 A29 -0.04351 -0.15432 0.000001000.00000 46 A30 0.00705 -0.22111 0.000001000.00000 47 D1 0.08331 0.04945 0.000001000.00000 48 D2 0.09136 0.06716 0.000001000.00000 49 D3 -0.00273 -0.00946 0.000001000.00000 50 D4 0.00532 0.00825 0.000001000.00000 51 D5 0.00574 -0.08828 0.000001000.00000 52 D6 -0.27711 0.01307 0.000001000.00000 53 D7 -0.10622 -0.02356 0.000001000.00000 54 D8 -0.00384 -0.10715 0.000001000.00000 55 D9 -0.28669 -0.00580 0.000001000.00000 56 D10 -0.11579 -0.04243 0.000001000.00000 57 D11 -0.02832 -0.05100 0.000001000.00000 58 D12 -0.04105 -0.00423 0.000001000.00000 59 D13 -0.04350 -0.01179 0.000001000.00000 60 D14 -0.14547 0.00568 0.000001000.00000 61 D15 -0.15821 0.05245 0.000001000.00000 62 D16 -0.16066 0.04489 0.000001000.00000 63 D17 0.22196 -0.09571 0.000001000.00000 64 D18 0.20922 -0.04894 0.000001000.00000 65 D19 0.20677 -0.05649 0.000001000.00000 66 D20 -0.04680 -0.17295 0.000001000.00000 67 D21 -0.05486 -0.19066 0.000001000.00000 68 D22 0.00273 0.00946 0.000001000.00000 69 D23 -0.00532 -0.00825 0.000001000.00000 70 D24 -0.08331 -0.04945 0.000001000.00000 71 D25 -0.09136 -0.06716 0.000001000.00000 72 D26 0.27711 -0.01307 0.000001000.00000 73 D27 0.10622 0.02356 0.000001000.00000 74 D28 0.28669 0.00580 0.000001000.00000 75 D29 0.11579 0.04243 0.000001000.00000 76 D30 0.04680 0.17295 0.000001000.00000 77 D31 0.05486 0.19066 0.000001000.00000 78 D32 0.02832 0.05100 0.000001000.00000 79 D33 0.14547 -0.00568 0.000001000.00000 80 D34 -0.22196 0.09571 0.000001000.00000 81 D35 0.04350 0.01179 0.000001000.00000 82 D36 0.16066 -0.04489 0.000001000.00000 83 D37 -0.20677 0.05649 0.000001000.00000 84 D38 0.04105 0.00423 0.000001000.00000 85 D39 0.15821 -0.05245 0.000001000.00000 86 D40 -0.20922 0.04894 0.000001000.00000 87 D41 -0.00574 0.08828 0.000001000.00000 88 D42 0.00384 0.10715 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.57829040D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03047857 RMS(Int)= 0.00172920 Iteration 2 RMS(Cart)= 0.00146789 RMS(Int)= 0.00051352 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00051351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55702 -0.02295 0.00000 -0.00399 -0.00420 2.55282 R2 2.03379 -0.00177 0.00000 -0.00115 -0.00115 2.03264 R3 2.03479 -0.00134 0.00000 -0.00122 -0.00122 2.03357 R4 2.67312 -0.01571 0.00000 -0.01271 -0.01252 2.66060 R5 2.04061 -0.01367 0.00000 -0.00457 -0.00457 2.03604 R6 4.77988 0.05521 0.00000 0.04842 0.04842 4.82830 R7 2.03799 0.00536 0.00000 0.00289 0.00289 2.04088 R8 2.08448 0.01446 0.00000 -0.00027 -0.00027 2.08421 R9 2.55702 -0.02295 0.00000 -0.00399 -0.00420 2.55282 R10 2.03479 -0.00134 0.00000 -0.00122 -0.00122 2.03357 R11 2.03379 -0.00177 0.00000 -0.00115 -0.00115 2.03264 R12 2.67312 -0.01571 0.00000 -0.01271 -0.01252 2.66060 R13 2.04061 -0.01367 0.00000 -0.00457 -0.00457 2.03604 R14 2.03799 0.00536 0.00000 0.00289 0.00289 2.04088 R15 2.08448 0.01446 0.00000 -0.00027 -0.00027 2.08421 R16 4.77988 0.05521 0.00000 0.04842 0.04842 4.82830 A1 2.07713 -0.00040 0.00000 0.00095 0.00111 2.07823 A2 2.14871 -0.00239 0.00000 -0.00322 -0.00339 2.14532 A3 2.00167 0.00544 0.00000 0.00668 0.00660 2.00827 A4 2.16975 0.01391 0.00000 -0.00500 -0.00532 2.16443 A5 1.95466 -0.01181 0.00000 0.00122 0.00131 1.95597 A6 2.15551 -0.00286 0.00000 0.00267 0.00281 2.15831 A7 1.56195 0.01462 0.00000 0.00338 0.00295 1.56490 A8 2.94186 -0.04873 0.00000 -0.10608 -0.10578 2.83608 A9 1.98777 -0.01943 0.00000 0.01109 0.01221 1.99998 A10 1.46720 -0.04113 0.00000 -0.06715 -0.06809 1.39911 A11 2.72521 0.00419 0.00000 -0.01604 -0.01687 2.70834 A12 1.28480 0.05197 0.00000 0.06616 0.06827 1.35307 A13 1.31787 0.01010 0.00000 0.01072 0.01094 1.32881 A14 1.93851 -0.01799 0.00000 -0.01739 -0.01723 1.92128 A15 1.77215 0.00011 0.00000 -0.00604 -0.00639 1.76576 A16 2.14871 -0.00239 0.00000 -0.00322 -0.00339 2.14532 A17 2.07713 -0.00040 0.00000 0.00095 0.00111 2.07823 A18 2.00167 0.00544 0.00000 0.00668 0.00660 2.00827 A19 2.16975 0.01391 0.00000 -0.00500 -0.00532 2.16443 A20 1.95466 -0.01181 0.00000 0.00122 0.00131 1.95597 A21 2.15551 -0.00286 0.00000 0.00267 0.00281 2.15831 A22 2.94186 -0.04873 0.00000 -0.10608 -0.10578 2.83608 A23 1.98777 -0.01943 0.00000 0.01109 0.01221 1.99998 A24 1.28480 0.05197 0.00000 0.06616 0.06827 1.35307 A25 1.31787 0.01010 0.00000 0.01072 0.01094 1.32881 A26 1.77215 0.00011 0.00000 -0.00604 -0.00639 1.76576 A27 1.93851 -0.01799 0.00000 -0.01739 -0.01723 1.92128 A28 1.56195 0.01462 0.00000 0.00338 0.00295 1.56490 A29 1.46720 -0.04113 0.00000 -0.06715 -0.06809 1.39911 A30 2.72521 0.00419 0.00000 -0.01604 -0.01687 2.70834 D1 -2.84448 -0.02073 0.00000 -0.02764 -0.02745 -2.87193 D2 0.38139 -0.01066 0.00000 -0.01341 -0.01335 0.36804 D3 -0.07420 -0.01109 0.00000 -0.01207 -0.01193 -0.08613 D4 -3.13151 -0.00103 0.00000 0.00216 0.00217 -3.12934 D5 -1.86787 0.01327 0.00000 0.00291 0.00350 -1.86437 D6 -2.83831 0.01020 0.00000 0.03070 0.03013 -2.80818 D7 1.18864 0.01090 0.00000 -0.00687 -0.00686 1.18178 D8 1.17998 0.00180 0.00000 -0.01304 -0.01234 1.16764 D9 0.20954 -0.00127 0.00000 0.01475 0.01429 0.22383 D10 -2.04670 -0.00057 0.00000 -0.02283 -0.02270 -2.06940 D11 -0.06473 0.00862 0.00000 0.02217 0.02203 -0.04271 D12 2.03554 0.01036 0.00000 0.02316 0.02279 2.05833 D13 -2.11181 0.00808 0.00000 0.01903 0.01869 -2.09313 D14 2.91151 -0.03262 0.00000 -0.06326 -0.06243 2.84909 D15 -1.27140 -0.03087 0.00000 -0.06227 -0.06166 -1.33306 D16 0.86443 -0.03315 0.00000 -0.06641 -0.06577 0.79867 D17 -3.01301 0.01759 0.00000 0.03657 0.03663 -2.97638 D18 -0.91274 0.01933 0.00000 0.03756 0.03740 -0.87534 D19 1.22309 0.01705 0.00000 0.03342 0.03329 1.25638 D20 1.77490 -0.02631 0.00000 -0.02613 -0.02565 1.74925 D21 -1.28241 -0.01625 0.00000 -0.01190 -0.01155 -1.29396 D22 -0.07420 -0.01109 0.00000 -0.01207 -0.01193 -0.08613 D23 -3.13151 -0.00103 0.00000 0.00216 0.00217 -3.12934 D24 -2.84448 -0.02073 0.00000 -0.02764 -0.02745 -2.87193 D25 0.38139 -0.01066 0.00000 -0.01341 -0.01335 0.36804 D26 -2.83831 0.01020 0.00000 0.03070 0.03013 -2.80818 D27 1.18864 0.01090 0.00000 -0.00687 -0.00686 1.18178 D28 0.20954 -0.00127 0.00000 0.01475 0.01429 0.22383 D29 -2.04670 -0.00057 0.00000 -0.02283 -0.02270 -2.06940 D30 1.77490 -0.02631 0.00000 -0.02613 -0.02565 1.74925 D31 -1.28241 -0.01625 0.00000 -0.01190 -0.01155 -1.29396 D32 -0.06473 0.00862 0.00000 0.02217 0.02203 -0.04271 D33 2.91151 -0.03262 0.00000 -0.06326 -0.06243 2.84909 D34 -3.01301 0.01759 0.00000 0.03657 0.03663 -2.97638 D35 -2.11181 0.00808 0.00000 0.01903 0.01869 -2.09313 D36 0.86443 -0.03315 0.00000 -0.06641 -0.06577 0.79867 D37 1.22309 0.01705 0.00000 0.03342 0.03329 1.25638 D38 2.03554 0.01036 0.00000 0.02316 0.02279 2.05833 D39 -1.27140 -0.03087 0.00000 -0.06227 -0.06166 -1.33306 D40 -0.91274 0.01933 0.00000 0.03756 0.03740 -0.87534 D41 -1.86787 0.01327 0.00000 0.00291 0.00350 -1.86437 D42 1.17998 0.00180 0.00000 -0.01304 -0.01234 1.16764 Item Value Threshold Converged? Maximum Force 0.055209 0.000450 NO RMS Force 0.020667 0.000300 NO Maximum Displacement 0.114703 0.001800 NO RMS Displacement 0.030498 0.001200 NO Predicted change in Energy=-4.951111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088616 -0.278344 -0.020939 2 6 0 -0.025678 0.052904 1.287201 3 6 0 1.168422 0.368133 1.963237 4 6 0 1.066338 -1.885399 3.162962 5 6 0 -0.061371 -1.863074 2.419530 6 6 0 -0.205008 -2.527125 1.186374 7 1 0 -1.041532 -0.259939 -0.519521 8 1 0 -0.980545 -0.046328 1.776307 9 1 0 -0.804351 -1.200046 2.830888 10 1 0 -0.562936 -2.822521 0.211183 11 1 0 -0.201723 -3.627916 1.254762 12 1 0 0.767415 -0.252672 -0.672541 13 1 0 1.896243 0.540700 2.742254 14 1 0 1.643094 1.310211 1.641362 15 1 0 1.925073 -2.480486 2.905126 16 1 0 1.020938 -1.572298 4.191007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350896 0.000000 3 C 2.436193 1.407931 0.000000 4 C 3.748837 2.909983 2.555028 0.000000 5 C 2.909983 2.225851 2.588219 1.350896 0.000000 6 C 2.555028 2.588219 3.297324 2.436193 1.407931 7 H 1.075625 2.096205 3.382671 4.543778 3.488377 8 H 2.019767 1.077424 2.196538 3.081351 2.135224 9 H 3.081351 2.135224 2.665302 2.019767 1.077424 10 H 2.598402 3.116814 4.030827 3.499391 2.459451 11 H 3.586062 3.685170 4.283415 2.878467 2.119209 12 H 1.076120 2.136109 2.737431 4.179263 3.583459 13 H 3.499391 2.459451 1.079986 2.598402 3.116814 14 H 2.878467 2.119209 1.102918 3.586062 3.685170 15 H 4.179263 3.583459 3.094237 1.076120 2.136109 16 H 4.543778 3.488377 2.958037 1.075625 2.096205 6 7 8 9 10 6 C 0.000000 7 H 2.958037 0.000000 8 H 2.665302 2.306550 0.000000 9 H 2.196538 3.487878 1.572975 0.000000 10 H 1.079986 2.707361 3.214227 3.090884 0.000000 11 H 1.102918 3.898285 3.702208 2.956668 1.366819 12 H 3.094237 1.815422 3.015758 3.954994 3.025710 13 H 4.030827 4.462143 3.090884 3.214227 4.874950 14 H 4.283415 3.787083 2.956668 3.702208 4.898107 15 H 2.737431 5.045769 3.954994 3.015758 3.683003 16 H 3.382671 5.307084 3.487878 2.306550 4.462143 11 12 13 14 15 11 H 0.000000 12 H 4.005745 0.000000 13 H 4.898107 3.683003 0.000000 14 H 5.285632 2.926356 1.366819 0.000000 15 H 2.926356 4.370701 3.025710 4.005745 0.000000 16 H 3.787083 5.045769 2.707361 3.898285 1.815422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444281 1.821005 -0.197497 2 6 0 0.444281 1.020401 0.430525 3 6 0 1.581086 0.467176 -0.189058 4 6 0 0.444281 -1.821005 -0.197497 5 6 0 -0.444281 -1.020401 0.430525 6 6 0 -1.581086 -0.467176 -0.189058 7 1 0 -1.134519 2.398781 0.391329 8 1 0 0.131231 0.775462 1.431947 9 1 0 -0.131231 -0.775462 1.431947 10 1 0 -2.432160 0.160872 -0.407227 11 1 0 -2.353551 -1.202195 -0.470966 12 1 0 -0.310175 2.163226 -1.208899 13 1 0 2.432160 -0.160872 -0.407227 14 1 0 2.353551 1.202195 -0.470966 15 1 0 0.310175 -2.163226 -1.208899 16 1 0 1.134519 -2.398781 0.391329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6609641 3.3515291 2.1934580 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0641545907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.244974669 A.U. after 12 cycles Convg = 0.5755D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017549212 0.036132346 -0.012482258 2 6 -0.007163805 0.038207223 0.001673397 3 6 0.037249009 0.075862885 -0.013155487 4 6 -0.000056499 -0.041941073 0.003204887 5 6 -0.022642773 -0.028309486 0.014134711 6 6 -0.009891427 -0.084947394 -0.001353780 7 1 -0.000673053 -0.017065719 0.003646011 8 1 0.006335586 0.011863303 -0.009351341 9 1 0.004236452 -0.015373912 0.003744394 10 1 -0.049858227 0.073840897 -0.007706528 11 1 0.065190909 -0.007178742 0.034403085 12 1 0.002100184 -0.000991889 0.004431528 13 1 -0.051167637 -0.040293693 0.061286235 14 1 0.005707000 -0.016364008 -0.072004240 15 1 -0.001986257 0.000954058 -0.004491949 16 1 0.005071326 0.015605204 -0.005978663 ------------------------------------------------------------------- Cartesian Forces: Max 0.084947394 RMS 0.032067630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047214680 RMS 0.018360025 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.29028 -0.06389 -0.05102 -0.02820 -0.02701 Eigenvalues --- -0.01331 -0.00912 0.00579 0.00643 0.01963 Eigenvalues --- 0.02386 0.02458 0.02740 0.03267 0.03378 Eigenvalues --- 0.03732 0.04089 0.05657 0.05992 0.06047 Eigenvalues --- 0.08448 0.09074 0.10878 0.11492 0.13378 Eigenvalues --- 0.14662 0.15345 0.25034 0.31463 0.31866 Eigenvalues --- 0.33376 0.33887 0.35228 0.38110 0.38186 Eigenvalues --- 0.38270 0.38659 0.38926 0.40236 0.40298 Eigenvalues --- 0.46587 0.697521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22882 -0.00462 -0.00142 -0.26583 -0.04675 R6 R7 R8 R9 R10 1 0.34551 -0.03062 0.01758 -0.22882 0.00142 R11 R12 R13 R14 R15 1 0.00462 0.26583 0.04675 0.03062 -0.01758 R16 A1 A2 A3 A4 1 -0.34551 0.01810 -0.03454 -0.00069 0.01255 A5 A6 A7 A8 A9 1 -0.00013 -0.01395 -0.14757 0.04348 -0.06254 A10 A11 A12 A13 A14 1 0.13935 0.21879 0.04016 -0.00435 -0.14945 A15 A16 A17 A18 A19 1 0.10815 0.03454 -0.01810 0.00069 -0.01255 A20 A21 A22 A23 A24 1 0.00013 0.01395 -0.04348 0.06254 -0.04016 A25 A26 A27 A28 A29 1 0.00435 -0.10815 0.14945 0.14757 -0.13935 A30 D1 D2 D3 D4 1 -0.21879 0.04971 0.06734 -0.00733 0.01030 D5 D6 D7 D8 D9 1 -0.09128 0.02364 -0.02596 -0.10991 0.00500 D10 D11 D12 D13 D14 1 -0.04459 -0.05425 -0.00787 -0.01615 0.00833 D15 D16 D17 D18 D19 1 0.05470 0.04643 -0.09236 -0.04598 -0.05426 D20 D21 D22 D23 D24 1 -0.17651 -0.19414 0.00733 -0.01030 -0.04971 D25 D26 D27 D28 D29 1 -0.06734 -0.02364 0.02596 -0.00500 0.04459 D30 D31 D32 D33 D34 1 0.17651 0.19414 0.05425 -0.00833 0.09236 D35 D36 D37 D38 D39 1 0.01615 -0.04643 0.05426 0.00787 -0.05470 D40 D41 D42 1 0.04598 0.09128 0.10991 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00261 0.22882 0.00000 -0.29028 2 R2 0.00203 -0.00462 -0.02338 -0.06389 3 R3 0.00169 -0.00142 0.00000 -0.05102 4 R4 -0.05874 -0.26583 0.01770 -0.02820 5 R5 0.00000 -0.04675 0.00000 -0.02701 6 R6 0.24015 0.34551 0.06229 -0.01331 7 R7 -0.00190 -0.03062 0.00000 -0.00912 8 R8 -0.00181 0.01758 0.02321 0.00579 9 R9 0.00261 -0.22882 0.00000 0.00643 10 R10 -0.00169 0.00142 0.00000 0.01963 11 R11 -0.00203 0.00462 0.00000 0.02386 12 R12 0.05874 0.26583 -0.02008 0.02458 13 R13 0.00000 0.04675 0.00000 0.02740 14 R14 0.00190 0.03062 -0.06736 0.03267 15 R15 0.00181 -0.01758 0.01836 0.03378 16 R16 -0.24015 -0.34551 0.00000 0.03732 17 A1 -0.01548 0.01810 -0.04553 0.04089 18 A2 0.00189 -0.03454 0.06120 0.05657 19 A3 -0.01149 -0.00069 0.00000 0.05992 20 A4 0.01408 0.01255 0.00705 0.06047 21 A5 -0.01629 -0.00013 0.02943 0.08448 22 A6 0.00137 -0.01395 0.00000 0.09074 23 A7 -0.05232 -0.14757 0.00000 0.10878 24 A8 -0.10001 0.04348 -0.06216 0.11492 25 A9 0.03767 -0.06254 -0.03639 0.13378 26 A10 0.06242 0.13935 0.00000 0.14662 27 A11 -0.00921 0.21879 -0.02179 0.15345 28 A12 0.00065 0.04016 0.00000 0.25034 29 A13 -0.04059 -0.00435 0.02233 0.31463 30 A14 -0.02043 -0.14945 0.00000 0.31866 31 A15 -0.01104 0.10815 0.00000 0.33376 32 A16 -0.00189 0.03454 0.00814 0.33887 33 A17 0.01548 -0.01810 0.01678 0.35228 34 A18 0.01149 0.00069 0.00000 0.38110 35 A19 -0.01408 -0.01255 -0.00127 0.38186 36 A20 0.01629 0.00013 0.00000 0.38270 37 A21 -0.00137 0.01395 -0.00248 0.38659 38 A22 0.10001 -0.04348 0.00000 0.38926 39 A23 -0.03767 0.06254 0.02404 0.40236 40 A24 -0.00065 -0.04016 0.00000 0.40298 41 A25 0.04059 0.00435 -0.02391 0.46587 42 A26 0.01104 -0.10815 -0.06860 0.69752 43 A27 0.02043 0.14945 0.000001000.00000 44 A28 0.05232 0.14757 0.000001000.00000 45 A29 -0.06242 -0.13935 0.000001000.00000 46 A30 0.00921 -0.21879 0.000001000.00000 47 D1 0.08235 0.04971 0.000001000.00000 48 D2 0.09168 0.06734 0.000001000.00000 49 D3 -0.00401 -0.00733 0.000001000.00000 50 D4 0.00532 0.01030 0.000001000.00000 51 D5 0.00668 -0.09128 0.000001000.00000 52 D6 -0.27122 0.02364 0.000001000.00000 53 D7 -0.10821 -0.02596 0.000001000.00000 54 D8 -0.00454 -0.10991 0.000001000.00000 55 D9 -0.28244 0.00500 0.000001000.00000 56 D10 -0.11943 -0.04459 0.000001000.00000 57 D11 -0.02380 -0.05425 0.000001000.00000 58 D12 -0.03568 -0.00787 0.000001000.00000 59 D13 -0.03792 -0.01615 0.000001000.00000 60 D14 -0.15331 0.00833 0.000001000.00000 61 D15 -0.16519 0.05470 0.000001000.00000 62 D16 -0.16743 0.04643 0.000001000.00000 63 D17 0.22154 -0.09236 0.000001000.00000 64 D18 0.20966 -0.04598 0.000001000.00000 65 D19 0.20742 -0.05426 0.000001000.00000 66 D20 -0.04474 -0.17651 0.000001000.00000 67 D21 -0.05406 -0.19414 0.000001000.00000 68 D22 0.00401 0.00733 0.000001000.00000 69 D23 -0.00532 -0.01030 0.000001000.00000 70 D24 -0.08235 -0.04971 0.000001000.00000 71 D25 -0.09168 -0.06734 0.000001000.00000 72 D26 0.27122 -0.02364 0.000001000.00000 73 D27 0.10821 0.02596 0.000001000.00000 74 D28 0.28244 -0.00500 0.000001000.00000 75 D29 0.11943 0.04459 0.000001000.00000 76 D30 0.04474 0.17651 0.000001000.00000 77 D31 0.05406 0.19414 0.000001000.00000 78 D32 0.02380 0.05425 0.000001000.00000 79 D33 0.15331 -0.00833 0.000001000.00000 80 D34 -0.22154 0.09236 0.000001000.00000 81 D35 0.03792 0.01615 0.000001000.00000 82 D36 0.16743 -0.04643 0.000001000.00000 83 D37 -0.20742 0.05426 0.000001000.00000 84 D38 0.03568 0.00787 0.000001000.00000 85 D39 0.16519 -0.05470 0.000001000.00000 86 D40 -0.20966 0.04598 0.000001000.00000 87 D41 -0.00668 0.09128 0.000001000.00000 88 D42 0.00454 0.10991 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.40358420D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.03224884 RMS(Int)= 0.00137041 Iteration 2 RMS(Cart)= 0.00132021 RMS(Int)= 0.00036723 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00036723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55282 -0.01498 0.00000 0.00330 0.00318 2.55600 R2 2.03264 -0.00139 0.00000 -0.00131 -0.00131 2.03133 R3 2.03357 -0.00104 0.00000 -0.00098 -0.00098 2.03259 R4 2.66060 -0.01243 0.00000 -0.01270 -0.01259 2.64801 R5 2.03604 -0.01095 0.00000 -0.00480 -0.00480 2.03124 R6 4.82830 0.04721 0.00000 0.04841 0.04840 4.87671 R7 2.04088 0.00329 0.00000 0.00084 0.00084 2.04172 R8 2.08421 0.00949 0.00000 -0.00220 -0.00220 2.08201 R9 2.55282 -0.01498 0.00000 0.00330 0.00318 2.55600 R10 2.03357 -0.00104 0.00000 -0.00098 -0.00098 2.03259 R11 2.03264 -0.00139 0.00000 -0.00131 -0.00131 2.03133 R12 2.66060 -0.01243 0.00000 -0.01270 -0.01259 2.64801 R13 2.03604 -0.01095 0.00000 -0.00480 -0.00480 2.03124 R14 2.04088 0.00329 0.00000 0.00084 0.00084 2.04172 R15 2.08421 0.00949 0.00000 -0.00220 -0.00220 2.08201 R16 4.82830 0.04721 0.00000 0.04841 0.04840 4.87671 A1 2.07823 0.00045 0.00000 0.00517 0.00530 2.08354 A2 2.14532 -0.00285 0.00000 -0.00901 -0.00903 2.13629 A3 2.00827 0.00470 0.00000 0.00749 0.00733 2.01560 A4 2.16443 0.01089 0.00000 -0.00382 -0.00399 2.16045 A5 1.95597 -0.00772 0.00000 0.01191 0.01193 1.96790 A6 2.15831 -0.00395 0.00000 -0.00937 -0.00931 2.14900 A7 1.56490 0.01091 0.00000 -0.00264 -0.00285 1.56205 A8 2.83608 -0.04702 0.00000 -0.10487 -0.10438 2.73170 A9 1.99998 -0.01200 0.00000 0.02037 0.02109 2.02107 A10 1.39911 -0.03700 0.00000 -0.06174 -0.06181 1.33730 A11 2.70834 0.00035 0.00000 -0.02016 -0.02088 2.68746 A12 1.35307 0.04569 0.00000 0.06204 0.06375 1.41682 A13 1.32881 0.00967 0.00000 0.01909 0.01920 1.34801 A14 1.92128 -0.01562 0.00000 -0.01985 -0.01975 1.90152 A15 1.76576 -0.00097 0.00000 -0.00997 -0.01023 1.75553 A16 2.14532 -0.00285 0.00000 -0.00901 -0.00903 2.13629 A17 2.07823 0.00045 0.00000 0.00517 0.00530 2.08354 A18 2.00827 0.00470 0.00000 0.00749 0.00733 2.01560 A19 2.16443 0.01089 0.00000 -0.00382 -0.00399 2.16045 A20 1.95597 -0.00772 0.00000 0.01191 0.01193 1.96790 A21 2.15831 -0.00395 0.00000 -0.00937 -0.00931 2.14900 A22 2.83608 -0.04702 0.00000 -0.10487 -0.10438 2.73170 A23 1.99998 -0.01200 0.00000 0.02037 0.02109 2.02107 A24 1.35307 0.04569 0.00000 0.06204 0.06375 1.41682 A25 1.32881 0.00967 0.00000 0.01909 0.01920 1.34801 A26 1.76576 -0.00097 0.00000 -0.00997 -0.01023 1.75553 A27 1.92128 -0.01562 0.00000 -0.01985 -0.01975 1.90152 A28 1.56490 0.01091 0.00000 -0.00264 -0.00285 1.56205 A29 1.39911 -0.03700 0.00000 -0.06174 -0.06181 1.33730 A30 2.70834 0.00035 0.00000 -0.02016 -0.02088 2.68746 D1 -2.87193 -0.01823 0.00000 -0.02734 -0.02728 -2.89921 D2 0.36804 -0.00931 0.00000 -0.01280 -0.01272 0.35532 D3 -0.08613 -0.00961 0.00000 -0.01352 -0.01347 -0.09961 D4 -3.12934 -0.00069 0.00000 0.00101 0.00109 -3.12826 D5 -1.86437 0.01148 0.00000 0.00845 0.00895 -1.85542 D6 -2.80818 0.01006 0.00000 0.02686 0.02644 -2.78174 D7 1.18178 0.00827 0.00000 -0.00564 -0.00580 1.17598 D8 1.16764 0.00148 0.00000 -0.00653 -0.00589 1.16175 D9 0.22383 0.00006 0.00000 0.01188 0.01160 0.23542 D10 -2.06940 -0.00173 0.00000 -0.02062 -0.02064 -2.09004 D11 -0.04271 0.00963 0.00000 0.02664 0.02671 -0.01599 D12 2.05833 0.01040 0.00000 0.02378 0.02366 2.08199 D13 -2.09313 0.00808 0.00000 0.01775 0.01776 -2.07537 D14 2.84909 -0.03030 0.00000 -0.05752 -0.05711 2.79198 D15 -1.33306 -0.02953 0.00000 -0.06038 -0.06016 -1.39322 D16 0.79867 -0.03185 0.00000 -0.06642 -0.06606 0.73260 D17 -2.97638 0.01802 0.00000 0.04651 0.04646 -2.92992 D18 -0.87534 0.01880 0.00000 0.04365 0.04341 -0.83193 D19 1.25638 0.01648 0.00000 0.03762 0.03751 1.29389 D20 1.74925 -0.02219 0.00000 -0.02497 -0.02478 1.72447 D21 -1.29396 -0.01327 0.00000 -0.01044 -0.01022 -1.30419 D22 -0.08613 -0.00961 0.00000 -0.01352 -0.01347 -0.09961 D23 -3.12934 -0.00069 0.00000 0.00101 0.00109 -3.12826 D24 -2.87193 -0.01823 0.00000 -0.02734 -0.02728 -2.89921 D25 0.36804 -0.00931 0.00000 -0.01280 -0.01272 0.35532 D26 -2.80818 0.01006 0.00000 0.02686 0.02644 -2.78174 D27 1.18178 0.00827 0.00000 -0.00564 -0.00580 1.17598 D28 0.22383 0.00006 0.00000 0.01188 0.01160 0.23542 D29 -2.06940 -0.00173 0.00000 -0.02062 -0.02064 -2.09004 D30 1.74925 -0.02219 0.00000 -0.02497 -0.02478 1.72447 D31 -1.29396 -0.01327 0.00000 -0.01044 -0.01022 -1.30419 D32 -0.04271 0.00963 0.00000 0.02664 0.02671 -0.01599 D33 2.84909 -0.03030 0.00000 -0.05752 -0.05711 2.79198 D34 -2.97638 0.01802 0.00000 0.04651 0.04646 -2.92992 D35 -2.09313 0.00808 0.00000 0.01775 0.01776 -2.07537 D36 0.79867 -0.03185 0.00000 -0.06642 -0.06606 0.73260 D37 1.25638 0.01648 0.00000 0.03762 0.03751 1.29389 D38 2.05833 0.01040 0.00000 0.02378 0.02366 2.08199 D39 -1.33306 -0.02953 0.00000 -0.06038 -0.06016 -1.39322 D40 -0.87534 0.01880 0.00000 0.04365 0.04341 -0.83193 D41 -1.86437 0.01148 0.00000 0.00845 0.00895 -1.85542 D42 1.16764 0.00148 0.00000 -0.00653 -0.00589 1.16175 Item Value Threshold Converged? Maximum Force 0.047215 0.000450 NO RMS Force 0.018360 0.000300 NO Maximum Displacement 0.099425 0.001800 NO RMS Displacement 0.032295 0.001200 NO Predicted change in Energy=-4.481351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097042 -0.275114 -0.019291 2 6 0 -0.017930 0.077201 1.284199 3 6 0 1.183842 0.380792 1.937752 4 6 0 1.059856 -1.883679 3.169220 5 6 0 -0.067291 -1.887977 2.421562 6 6 0 -0.184881 -2.551588 1.193007 7 1 0 -1.054224 -0.274846 -0.508454 8 1 0 -0.959665 -0.007041 1.795487 9 1 0 -0.828591 -1.238216 2.813490 10 1 0 -0.602220 -2.769907 0.220640 11 1 0 -0.149312 -3.651886 1.237032 12 1 0 0.756861 -0.260319 -0.673162 13 1 0 1.846747 0.517567 2.779882 14 1 0 1.690965 1.300880 1.605907 15 1 0 1.924582 -2.469171 2.911606 16 1 0 1.014066 -1.550895 4.190316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352580 0.000000 3 C 2.429175 1.401269 0.000000 4 C 3.753998 2.925744 2.580642 0.000000 5 C 2.925744 2.271113 2.635663 1.352580 0.000000 6 C 2.580642 2.635663 3.320677 2.429175 1.401269 7 H 1.074932 2.100345 3.379752 4.536846 3.487295 8 H 2.027166 1.074884 2.182951 3.080159 2.173988 9 H 3.080159 2.173988 2.727268 2.027166 1.074884 10 H 2.556709 3.094927 4.008166 3.498861 2.430640 11 H 3.603285 3.731698 4.304741 2.884787 2.126314 12 H 1.075601 2.132015 2.722170 4.182225 3.592467 13 H 3.498861 2.430640 1.080432 2.556709 3.094927 14 H 2.884787 2.126314 1.101752 3.603285 3.731698 15 H 4.182225 3.592467 3.101512 1.075601 2.132015 16 H 4.536846 3.487295 2.972252 1.074932 2.100345 6 7 8 9 10 6 C 0.000000 7 H 2.972252 0.000000 8 H 2.727268 2.321380 0.000000 9 H 2.182951 3.466166 1.602905 0.000000 10 H 1.080432 2.638412 3.200209 3.019966 0.000000 11 H 1.101752 3.907683 3.775372 2.961830 1.419882 12 H 3.101512 1.818617 3.017423 3.953061 2.990655 13 H 4.008166 4.456086 3.019966 3.200209 4.832664 14 H 4.304741 3.806507 2.961830 3.775372 4.873292 15 H 2.722170 5.038369 3.953061 3.017423 3.703576 16 H 3.379752 5.290044 3.466166 2.321380 4.456086 11 12 13 14 15 11 H 0.000000 12 H 3.996588 0.000000 13 H 4.873292 3.703576 0.000000 14 H 5.296468 2.916170 1.419882 0.000000 15 H 2.916170 4.369573 2.990655 3.996588 0.000000 16 H 3.806507 5.038369 2.638412 3.907683 1.818617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457516 1.820386 -0.185824 2 6 0 0.457516 1.039311 0.432327 3 6 0 1.582639 0.501975 -0.207144 4 6 0 0.457516 -1.820386 -0.185824 5 6 0 -0.457516 -1.039311 0.432327 6 6 0 -1.582639 -0.501975 -0.207144 7 1 0 -1.162455 2.375888 0.405748 8 1 0 0.174059 0.782323 1.436810 9 1 0 -0.174059 -0.782323 1.436810 10 1 0 -2.409776 0.177877 -0.351983 11 1 0 -2.345429 -1.229678 -0.527233 12 1 0 -0.335761 2.158832 -1.199503 13 1 0 2.409776 -0.177877 -0.351983 14 1 0 2.345429 1.229678 -0.527233 15 1 0 0.335761 -2.158832 -1.199503 16 1 0 1.162455 -2.375888 0.405748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6478847 3.3043606 2.1728636 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4452451730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.289283740 A.U. after 12 cycles Convg = 0.3704D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016351221 0.031679105 -0.010817218 2 6 -0.006464747 0.033264349 0.003201010 3 6 0.040825262 0.070548653 -0.004860147 4 6 0.000275852 -0.037200382 0.001998944 5 6 -0.021142497 -0.024096936 0.011440667 6 6 -0.012114594 -0.080082475 -0.010366738 7 1 -0.000494202 -0.015157874 0.003311254 8 1 0.005235136 0.010025576 -0.007146286 9 1 0.002951541 -0.012744089 0.002804430 10 1 -0.047248783 0.065974540 0.003350472 11 1 0.063646183 -0.002501531 0.027467607 12 1 0.001738908 -0.001037086 0.003534321 13 1 -0.054700601 -0.032120666 0.050719030 14 1 0.008085918 -0.021318225 -0.065511182 15 1 -0.001438754 0.000937415 -0.003693510 16 1 0.004494158 0.013829627 -0.005432656 ------------------------------------------------------------------- Cartesian Forces: Max 0.080082475 RMS 0.029621471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043609662 RMS 0.016326285 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.29263 -0.06266 -0.05106 -0.02713 -0.02710 Eigenvalues --- -0.00734 -0.00584 0.00650 0.00932 0.01971 Eigenvalues --- 0.02390 0.02460 0.03011 0.03294 0.03461 Eigenvalues --- 0.03747 0.04143 0.05899 0.05994 0.06089 Eigenvalues --- 0.08645 0.09065 0.10854 0.11479 0.13316 Eigenvalues --- 0.14603 0.15344 0.25073 0.31441 0.31872 Eigenvalues --- 0.33382 0.33931 0.35250 0.38113 0.38186 Eigenvalues --- 0.38324 0.38659 0.38975 0.40254 0.40306 Eigenvalues --- 0.46629 0.700421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23020 -0.00467 -0.00145 -0.26536 -0.04705 R6 R7 R8 R9 R10 1 0.34682 -0.03050 0.01707 -0.23020 0.00145 R11 R12 R13 R14 R15 1 0.00467 0.26536 0.04705 0.03050 -0.01707 R16 A1 A2 A3 A4 1 -0.34682 0.01833 -0.03340 -0.00086 0.01682 A5 A6 A7 A8 A9 1 -0.00246 -0.01602 -0.15062 0.03650 -0.05580 A10 A11 A12 A13 A14 1 0.12266 0.21566 0.04125 -0.00039 -0.15323 A15 A16 A17 A18 A19 1 0.10872 0.03340 -0.01833 0.00086 -0.01682 A20 A21 A22 A23 A24 1 0.00246 0.01602 -0.03650 0.05580 -0.04125 A25 A26 A27 A28 A29 1 0.00039 -0.10872 0.15323 0.15062 -0.12266 A30 D1 D2 D3 D4 1 -0.21566 0.04998 0.06712 -0.00509 0.01204 D5 D6 D7 D8 D9 1 -0.09366 0.02990 -0.02763 -0.11137 0.01218 D10 D11 D12 D13 D14 1 -0.04535 -0.05804 -0.01324 -0.02205 0.01336 D15 D16 D17 D18 D19 1 0.05817 0.04936 -0.08769 -0.04288 -0.05169 D20 D21 D22 D23 D24 1 -0.17927 -0.19640 0.00509 -0.01204 -0.04998 D25 D26 D27 D28 D29 1 -0.06712 -0.02990 0.02763 -0.01218 0.04535 D30 D31 D32 D33 D34 1 0.17927 0.19640 0.05804 -0.01336 0.08769 D35 D36 D37 D38 D39 1 0.02205 -0.04936 0.05169 0.01324 -0.05817 D40 D41 D42 1 0.04288 0.09366 0.11137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00484 0.23020 0.00000 -0.29263 2 R2 0.00203 -0.00467 -0.02180 -0.06266 3 R3 0.00169 -0.00145 0.00000 -0.05106 4 R4 -0.06048 -0.26536 -0.00072 -0.02713 5 R5 0.00000 -0.04705 0.00000 -0.02710 6 R6 0.23725 0.34682 0.00000 -0.00734 7 R7 -0.00190 -0.03050 0.04520 -0.00584 8 R8 -0.00181 0.01707 0.00000 0.00650 9 R9 0.00484 -0.23020 0.02558 0.00932 10 R10 -0.00169 0.00145 0.00000 0.01971 11 R11 -0.00203 0.00467 0.00000 0.02390 12 R12 0.06048 0.26536 -0.01883 0.02460 13 R13 0.00000 0.04705 0.00000 0.03011 14 R14 0.00190 0.03050 0.04363 0.03294 15 R15 0.00181 -0.01707 0.04394 0.03461 16 R16 -0.23725 -0.34682 0.00000 0.03747 17 A1 -0.01464 0.01833 -0.04793 0.04143 18 A2 0.00115 -0.03340 0.05698 0.05899 19 A3 -0.01088 -0.00086 0.00000 0.05994 20 A4 0.00972 0.01682 0.03290 0.06089 21 A5 -0.01458 -0.00246 -0.03504 0.08645 22 A6 0.00378 -0.01602 0.00000 0.09065 23 A7 -0.04965 -0.15062 0.00000 0.10854 24 A8 -0.09644 0.03650 -0.05703 0.11479 25 A9 0.03507 -0.05580 -0.02813 0.13316 26 A10 0.08052 0.12266 0.00000 0.14603 27 A11 -0.01258 0.21566 -0.01878 0.15344 28 A12 -0.00129 0.04125 0.00000 0.25073 29 A13 -0.04179 -0.00039 0.01789 0.31441 30 A14 -0.01966 -0.15323 0.00000 0.31872 31 A15 -0.01131 0.10872 0.00000 0.33382 32 A16 -0.00115 0.03340 0.00537 0.33931 33 A17 0.01464 -0.01833 0.01183 0.35250 34 A18 0.01088 0.00086 0.00000 0.38113 35 A19 -0.00972 -0.01682 -0.00092 0.38186 36 A20 0.01458 0.00246 0.00000 0.38324 37 A21 -0.00378 0.01602 -0.00189 0.38659 38 A22 0.09644 -0.03650 0.00000 0.38975 39 A23 -0.03507 0.05580 0.01857 0.40254 40 A24 0.00129 -0.04125 0.00000 0.40306 41 A25 0.04179 0.00039 -0.01833 0.46629 42 A26 0.01131 -0.10872 -0.05168 0.70042 43 A27 0.01966 0.15323 0.000001000.00000 44 A28 0.04965 0.15062 0.000001000.00000 45 A29 -0.08052 -0.12266 0.000001000.00000 46 A30 0.01258 -0.21566 0.000001000.00000 47 D1 0.08177 0.04998 0.000001000.00000 48 D2 0.09204 0.06712 0.000001000.00000 49 D3 -0.00493 -0.00509 0.000001000.00000 50 D4 0.00534 0.01204 0.000001000.00000 51 D5 0.00703 -0.09366 0.000001000.00000 52 D6 -0.26343 0.02990 0.000001000.00000 53 D7 -0.11259 -0.02763 0.000001000.00000 54 D8 -0.00536 -0.11137 0.000001000.00000 55 D9 -0.27583 0.01218 0.000001000.00000 56 D10 -0.12499 -0.04535 0.000001000.00000 57 D11 -0.01971 -0.05804 0.000001000.00000 58 D12 -0.03079 -0.01324 0.000001000.00000 59 D13 -0.03275 -0.02205 0.000001000.00000 60 D14 -0.16044 0.01336 0.000001000.00000 61 D15 -0.17153 0.05817 0.000001000.00000 62 D16 -0.17348 0.04936 0.000001000.00000 63 D17 0.22088 -0.08769 0.000001000.00000 64 D18 0.20979 -0.04288 0.000001000.00000 65 D19 0.20783 -0.05169 0.000001000.00000 66 D20 -0.04326 -0.17927 0.000001000.00000 67 D21 -0.05353 -0.19640 0.000001000.00000 68 D22 0.00493 0.00509 0.000001000.00000 69 D23 -0.00534 -0.01204 0.000001000.00000 70 D24 -0.08177 -0.04998 0.000001000.00000 71 D25 -0.09204 -0.06712 0.000001000.00000 72 D26 0.26343 -0.02990 0.000001000.00000 73 D27 0.11259 0.02763 0.000001000.00000 74 D28 0.27583 -0.01218 0.000001000.00000 75 D29 0.12499 0.04535 0.000001000.00000 76 D30 0.04326 0.17927 0.000001000.00000 77 D31 0.05353 0.19640 0.000001000.00000 78 D32 0.01971 0.05804 0.000001000.00000 79 D33 0.16044 -0.01336 0.000001000.00000 80 D34 -0.22088 0.08769 0.000001000.00000 81 D35 0.03275 0.02205 0.000001000.00000 82 D36 0.17348 -0.04936 0.000001000.00000 83 D37 -0.20783 0.05169 0.000001000.00000 84 D38 0.03079 0.01324 0.000001000.00000 85 D39 0.17153 -0.05817 0.000001000.00000 86 D40 -0.20979 0.04288 0.000001000.00000 87 D41 -0.00703 0.09366 0.000001000.00000 88 D42 0.00536 0.11137 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.23708808D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.03269501 RMS(Int)= 0.00149833 Iteration 2 RMS(Cart)= 0.00130295 RMS(Int)= 0.00042618 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00042618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55600 -0.01148 0.00000 0.00292 0.00299 2.55900 R2 2.03133 -0.00107 0.00000 -0.00110 -0.00110 2.03023 R3 2.03259 -0.00078 0.00000 -0.00071 -0.00071 2.03188 R4 2.64801 -0.00960 0.00000 -0.01267 -0.01274 2.63527 R5 2.03124 -0.00877 0.00000 -0.00313 -0.00313 2.02811 R6 4.87671 0.04000 0.00000 0.04244 0.04245 4.91915 R7 2.04172 0.00190 0.00000 0.00047 0.00047 2.04219 R8 2.08201 0.00565 0.00000 -0.00430 -0.00430 2.07771 R9 2.55600 -0.01148 0.00000 0.00292 0.00299 2.55900 R10 2.03259 -0.00078 0.00000 -0.00071 -0.00071 2.03188 R11 2.03133 -0.00107 0.00000 -0.00110 -0.00110 2.03023 R12 2.64801 -0.00960 0.00000 -0.01267 -0.01274 2.63527 R13 2.03124 -0.00877 0.00000 -0.00313 -0.00313 2.02811 R14 2.04172 0.00190 0.00000 0.00047 0.00047 2.04219 R15 2.08201 0.00565 0.00000 -0.00430 -0.00430 2.07771 R16 4.87671 0.04000 0.00000 0.04244 0.04245 4.91915 A1 2.08354 0.00089 0.00000 0.00492 0.00489 2.08843 A2 2.13629 -0.00295 0.00000 -0.00804 -0.00792 2.12837 A3 2.01560 0.00399 0.00000 0.00630 0.00615 2.02175 A4 2.16045 0.00907 0.00000 -0.00033 -0.00034 2.16011 A5 1.96790 -0.00551 0.00000 0.00904 0.00901 1.97690 A6 2.14900 -0.00433 0.00000 -0.01008 -0.01012 2.13888 A7 1.56205 0.00809 0.00000 -0.00013 -0.00022 1.56183 A8 2.73170 -0.04361 0.00000 -0.09850 -0.09770 2.63400 A9 2.02107 -0.00611 0.00000 0.02876 0.02897 2.05003 A10 1.33730 -0.03207 0.00000 -0.05696 -0.05565 1.28165 A11 2.68746 -0.00295 0.00000 -0.03328 -0.03391 2.65355 A12 1.41682 0.03927 0.00000 0.05346 0.05509 1.47191 A13 1.34801 0.00951 0.00000 0.01973 0.01997 1.36798 A14 1.90152 -0.01392 0.00000 -0.02000 -0.02015 1.88137 A15 1.75553 -0.00159 0.00000 -0.00929 -0.00940 1.74613 A16 2.13629 -0.00295 0.00000 -0.00804 -0.00792 2.12837 A17 2.08354 0.00089 0.00000 0.00492 0.00489 2.08843 A18 2.01560 0.00399 0.00000 0.00630 0.00615 2.02175 A19 2.16045 0.00907 0.00000 -0.00033 -0.00034 2.16011 A20 1.96790 -0.00551 0.00000 0.00904 0.00901 1.97690 A21 2.14900 -0.00433 0.00000 -0.01008 -0.01012 2.13888 A22 2.73170 -0.04361 0.00000 -0.09850 -0.09770 2.63400 A23 2.02107 -0.00611 0.00000 0.02876 0.02897 2.05003 A24 1.41682 0.03927 0.00000 0.05346 0.05509 1.47191 A25 1.34801 0.00951 0.00000 0.01973 0.01997 1.36798 A26 1.75553 -0.00159 0.00000 -0.00929 -0.00940 1.74613 A27 1.90152 -0.01392 0.00000 -0.02000 -0.02015 1.88137 A28 1.56205 0.00809 0.00000 -0.00013 -0.00022 1.56183 A29 1.33730 -0.03207 0.00000 -0.05696 -0.05565 1.28165 A30 2.68746 -0.00295 0.00000 -0.03328 -0.03391 2.65355 D1 -2.89921 -0.01592 0.00000 -0.02507 -0.02507 -2.92428 D2 0.35532 -0.00806 0.00000 -0.01126 -0.01121 0.34412 D3 -0.09961 -0.00847 0.00000 -0.01277 -0.01284 -0.11244 D4 -3.12826 -0.00061 0.00000 0.00104 0.00103 -3.12723 D5 -1.85542 0.01032 0.00000 0.01428 0.01471 -1.84071 D6 -2.78174 0.00902 0.00000 0.01716 0.01717 -2.76457 D7 1.17598 0.00595 0.00000 -0.01035 -0.01110 1.16488 D8 1.16175 0.00172 0.00000 0.00035 0.00086 1.16261 D9 0.23542 0.00041 0.00000 0.00322 0.00333 0.23875 D10 -2.09004 -0.00266 0.00000 -0.02429 -0.02495 -2.11498 D11 -0.01599 0.00975 0.00000 0.02194 0.02227 0.00628 D12 2.08199 0.01001 0.00000 0.01990 0.02023 2.10222 D13 -2.07537 0.00772 0.00000 0.01361 0.01405 -2.06132 D14 2.79198 -0.02802 0.00000 -0.06058 -0.06071 2.73126 D15 -1.39322 -0.02776 0.00000 -0.06261 -0.06276 -1.45598 D16 0.73260 -0.03005 0.00000 -0.06890 -0.06893 0.66367 D17 -2.92992 0.01820 0.00000 0.05450 0.05409 -2.87583 D18 -0.83193 0.01846 0.00000 0.05247 0.05205 -0.77989 D19 1.29389 0.01617 0.00000 0.04618 0.04587 1.33976 D20 1.72447 -0.01910 0.00000 -0.02416 -0.02431 1.70016 D21 -1.30419 -0.01124 0.00000 -0.01035 -0.01044 -1.31463 D22 -0.09961 -0.00847 0.00000 -0.01277 -0.01284 -0.11244 D23 -3.12826 -0.00061 0.00000 0.00104 0.00103 -3.12723 D24 -2.89921 -0.01592 0.00000 -0.02507 -0.02507 -2.92428 D25 0.35532 -0.00806 0.00000 -0.01126 -0.01121 0.34412 D26 -2.78174 0.00902 0.00000 0.01716 0.01717 -2.76457 D27 1.17598 0.00595 0.00000 -0.01035 -0.01110 1.16488 D28 0.23542 0.00041 0.00000 0.00322 0.00333 0.23875 D29 -2.09004 -0.00266 0.00000 -0.02429 -0.02495 -2.11498 D30 1.72447 -0.01910 0.00000 -0.02416 -0.02431 1.70016 D31 -1.30419 -0.01124 0.00000 -0.01035 -0.01044 -1.31463 D32 -0.01599 0.00975 0.00000 0.02194 0.02227 0.00628 D33 2.79198 -0.02802 0.00000 -0.06058 -0.06071 2.73126 D34 -2.92992 0.01820 0.00000 0.05450 0.05409 -2.87583 D35 -2.07537 0.00772 0.00000 0.01361 0.01405 -2.06132 D36 0.73260 -0.03005 0.00000 -0.06890 -0.06893 0.66367 D37 1.29389 0.01617 0.00000 0.04618 0.04587 1.33976 D38 2.08199 0.01001 0.00000 0.01990 0.02023 2.10222 D39 -1.39322 -0.02776 0.00000 -0.06261 -0.06276 -1.45598 D40 -0.83193 0.01846 0.00000 0.05247 0.05205 -0.77989 D41 -1.85542 0.01032 0.00000 0.01428 0.01471 -1.84071 D42 1.16175 0.00172 0.00000 0.00035 0.00086 1.16261 Item Value Threshold Converged? Maximum Force 0.043610 0.000450 NO RMS Force 0.016326 0.000300 NO Maximum Displacement 0.110870 0.001800 NO RMS Displacement 0.032829 0.001200 NO Predicted change in Energy=-4.000111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103913 -0.274157 -0.018173 2 6 0 -0.009876 0.101725 1.279373 3 6 0 1.195843 0.393821 1.916257 4 6 0 1.055543 -1.880922 3.174034 5 6 0 -0.071795 -1.913681 2.424506 6 6 0 -0.169467 -2.573721 1.199962 7 1 0 -1.064554 -0.289322 -0.498970 8 1 0 -0.941122 0.034981 1.808659 9 1 0 -0.850579 -1.279095 2.802145 10 1 0 -0.645835 -2.719350 0.240936 11 1 0 -0.096796 -3.670762 1.208135 12 1 0 0.748295 -0.273781 -0.673803 13 1 0 1.788077 0.500975 2.813833 14 1 0 1.744964 1.284386 1.578313 15 1 0 1.927749 -2.453917 2.915110 16 1 0 1.009229 -1.531383 4.188876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354162 0.000000 3 C 2.424372 1.394525 0.000000 4 C 3.757156 2.942066 2.603103 0.000000 5 C 2.942066 2.318841 2.681378 1.354162 0.000000 6 C 2.603103 2.681378 3.344167 2.424372 1.394525 7 H 1.074350 2.104226 3.377780 4.529786 3.488671 8 H 2.033174 1.073227 2.169553 3.085710 2.220874 9 H 3.085710 2.220874 2.787703 2.033174 1.073227 10 H 2.517894 3.072664 3.986266 3.492952 2.397208 11 H 3.611206 3.774161 4.323562 2.897614 2.137175 12 H 1.075225 2.128550 2.711900 4.181286 3.600186 13 H 3.492952 2.397208 1.080678 2.517894 3.072664 14 H 2.897614 2.137175 1.099475 3.611206 3.774161 15 H 4.181286 3.600186 3.105319 1.075225 2.128550 16 H 4.529786 3.488671 2.984298 1.074350 2.104226 6 7 8 9 10 6 C 0.000000 7 H 2.984298 0.000000 8 H 2.787703 2.333572 0.000000 9 H 2.169553 3.452940 1.649851 0.000000 10 H 1.080678 2.574456 3.182969 2.945514 0.000000 11 H 1.099475 3.909591 3.847862 2.971385 1.463592 12 H 3.105319 1.821326 3.018622 3.955916 2.959925 13 H 3.986266 4.442604 2.945514 3.182969 4.786880 14 H 4.323562 3.832108 2.971385 3.847862 4.851227 15 H 2.711900 5.029442 3.955916 3.018622 3.720887 16 H 3.377780 5.274390 3.452940 2.333572 4.442604 11 12 13 14 15 11 H 0.000000 12 H 3.974336 0.000000 13 H 4.851227 3.720887 0.000000 14 H 5.299302 2.914319 1.463592 0.000000 15 H 2.914319 4.361697 2.959925 3.974336 0.000000 16 H 3.832108 5.029442 2.574456 3.909591 1.821326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470670 1.818660 -0.176690 2 6 0 0.470670 1.059588 0.432770 3 6 0 1.584647 0.533628 -0.220777 4 6 0 0.470670 -1.818660 -0.176690 5 6 0 -0.470670 -1.059588 0.432770 6 6 0 -1.584647 -0.533628 -0.220777 7 1 0 -1.187830 2.354540 0.417230 8 1 0 0.215273 0.796342 1.441378 9 1 0 -0.215273 -0.796342 1.441378 10 1 0 -2.386033 0.188159 -0.289117 11 1 0 -2.339504 -1.243935 -0.587522 12 1 0 -0.363089 2.150411 -1.193783 13 1 0 2.386033 -0.188159 -0.289117 14 1 0 2.339504 1.243935 -0.587522 15 1 0 0.363089 -2.150411 -1.193783 16 1 0 1.187830 -2.354540 0.417230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6325050 3.2601900 2.1529781 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.8582936295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.328917841 A.U. after 12 cycles Convg = 0.2652D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015435336 0.027317140 -0.009634034 2 6 -0.005597077 0.028786790 0.003732978 3 6 0.042444526 0.063920702 0.004380521 4 6 0.001055290 -0.032793108 0.000888126 5 6 -0.019031635 -0.020608444 0.009329016 6 6 -0.015287050 -0.072938763 -0.018783660 7 1 -0.000360731 -0.013357447 0.002997436 8 1 0.004337802 0.007606599 -0.004443722 9 1 0.001653622 -0.009596145 0.001266132 10 1 -0.043958576 0.057377411 0.012261389 11 1 0.061536938 0.001115261 0.022220109 12 1 0.001334461 -0.001089429 0.002735241 13 1 -0.055951270 -0.024200798 0.040726431 14 1 0.009437426 -0.024683398 -0.059861813 15 1 -0.000981515 0.000972228 -0.002922428 16 1 0.003932454 0.012171402 -0.004891722 ------------------------------------------------------------------- Cartesian Forces: Max 0.072938763 RMS 0.027240335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039249936 RMS 0.014368141 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 --- -0.29450 -0.05802 -0.05087 -0.02726 -0.02720 Eigenvalues --- -0.00637 -0.00433 0.00655 0.01249 0.01975 Eigenvalues --- 0.02390 0.02431 0.03219 0.03229 0.03422 Eigenvalues --- 0.03767 0.04301 0.05995 0.06015 0.06238 Eigenvalues --- 0.08993 0.09057 0.10822 0.11425 0.13271 Eigenvalues --- 0.14531 0.15316 0.25100 0.31403 0.31877 Eigenvalues --- 0.33389 0.33947 0.35266 0.38114 0.38187 Eigenvalues --- 0.38365 0.38659 0.39025 0.40257 0.40308 Eigenvalues --- 0.46705 0.699141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23157 -0.00471 -0.00149 -0.26532 -0.04723 R6 R7 R8 R9 R10 1 0.34873 -0.03037 0.01662 -0.23157 0.00149 R11 R12 R13 R14 R15 1 0.00471 0.26532 0.04723 0.03037 -0.01662 R16 A1 A2 A3 A4 1 -0.34873 0.01810 -0.03198 -0.00101 0.02260 A5 A6 A7 A8 A9 1 -0.00550 -0.01882 -0.15331 0.03099 -0.04848 A10 A11 A12 A13 A14 1 0.10532 0.21201 0.04012 0.00324 -0.15654 A15 A16 A17 A18 A19 1 0.10909 0.03198 -0.01810 0.00101 -0.02260 A20 A21 A22 A23 A24 1 0.00550 0.01882 -0.03099 0.04848 -0.04012 A25 A26 A27 A28 A29 1 -0.00324 -0.10909 0.15654 0.15331 -0.10532 A30 D1 D2 D3 D4 1 -0.21201 0.05033 0.06675 -0.00301 0.01342 D5 D6 D7 D8 D9 1 -0.09588 0.03276 -0.02797 -0.11247 0.01617 D10 D11 D12 D13 D14 1 -0.04455 -0.06220 -0.01966 -0.02890 0.01932 D15 D16 D17 D18 D19 1 0.06186 0.05262 -0.08124 -0.03870 -0.04794 D20 D21 D22 D23 D24 1 -0.18163 -0.19806 0.00301 -0.01342 -0.05033 D25 D26 D27 D28 D29 1 -0.06675 -0.03276 0.02797 -0.01617 0.04455 D30 D31 D32 D33 D34 1 0.18163 0.19806 0.06220 -0.01932 0.08124 D35 D36 D37 D38 D39 1 0.02890 -0.05262 0.04794 0.01966 -0.06186 D40 D41 D42 1 0.03870 0.09588 0.11247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00560 0.23157 0.00000 -0.29450 2 R2 0.00203 -0.00471 -0.01925 -0.05802 3 R3 0.00169 -0.00149 0.00000 -0.05087 4 R4 -0.06135 -0.26532 0.00000 -0.02726 5 R5 0.00000 -0.04723 0.00072 -0.02720 6 R6 0.23600 0.34873 0.00000 -0.00637 7 R7 -0.00190 -0.03037 0.03957 -0.00433 8 R8 -0.00182 0.01662 0.00000 0.00655 9 R9 0.00560 -0.23157 0.02193 0.01249 10 R10 -0.00169 0.00149 0.00000 0.01975 11 R11 -0.00203 0.00471 0.00000 0.02390 12 R12 0.06135 0.26532 -0.02257 0.02431 13 R13 0.00000 0.04723 -0.04704 0.03219 14 R14 0.00190 0.03037 0.00000 0.03229 15 R15 0.00182 -0.01662 0.02652 0.03422 16 R16 -0.23600 -0.34873 0.00000 0.03767 17 A1 -0.01401 0.01810 -0.04057 0.04301 18 A2 0.00056 -0.03198 0.00000 0.05995 19 A3 -0.01030 -0.00101 -0.02224 0.06015 20 A4 0.00647 0.02260 -0.05776 0.06238 21 A5 -0.01331 -0.00550 -0.04102 0.08993 22 A6 0.00556 -0.01882 0.00000 0.09057 23 A7 -0.04786 -0.15331 0.00000 0.10822 24 A8 -0.09340 0.03099 -0.05033 0.11425 25 A9 0.03301 -0.04848 -0.01882 0.13271 26 A10 0.09829 0.10532 0.00000 0.14531 27 A11 -0.01834 0.21201 -0.01329 0.15316 28 A12 0.00023 0.04012 0.00000 0.25100 29 A13 -0.04301 0.00324 0.01354 0.31403 30 A14 -0.01867 -0.15654 0.00000 0.31877 31 A15 -0.01176 0.10909 0.00000 0.33389 32 A16 -0.00056 0.03198 0.00361 0.33947 33 A17 0.01401 -0.01810 0.00864 0.35266 34 A18 0.01030 0.00101 0.00000 0.38114 35 A19 -0.00647 -0.02260 -0.00069 0.38187 36 A20 0.01331 0.00550 0.00000 0.38365 37 A21 -0.00556 0.01882 -0.00140 0.38659 38 A22 0.09340 -0.03099 0.00000 0.39025 39 A23 -0.03301 0.04848 0.01386 0.40257 40 A24 -0.00023 -0.04012 0.00000 0.40308 41 A25 0.04301 -0.00324 -0.01363 0.46705 42 A26 0.01176 -0.10909 -0.03808 0.69914 43 A27 0.01867 0.15654 0.000001000.00000 44 A28 0.04786 0.15331 0.000001000.00000 45 A29 -0.09829 -0.10532 0.000001000.00000 46 A30 0.01834 -0.21201 0.000001000.00000 47 D1 0.08136 0.05033 0.000001000.00000 48 D2 0.09216 0.06675 0.000001000.00000 49 D3 -0.00573 -0.00301 0.000001000.00000 50 D4 0.00507 0.01342 0.000001000.00000 51 D5 0.00780 -0.09588 0.000001000.00000 52 D6 -0.25483 0.03276 0.000001000.00000 53 D7 -0.12082 -0.02797 0.000001000.00000 54 D8 -0.00528 -0.11247 0.000001000.00000 55 D9 -0.26791 0.01617 0.000001000.00000 56 D10 -0.13390 -0.04455 0.000001000.00000 57 D11 -0.01633 -0.06220 0.000001000.00000 58 D12 -0.02679 -0.01966 0.000001000.00000 59 D13 -0.02844 -0.02890 0.000001000.00000 60 D14 -0.16549 0.01932 0.000001000.00000 61 D15 -0.17594 0.06186 0.000001000.00000 62 D16 -0.17759 0.05262 0.000001000.00000 63 D17 0.21945 -0.08124 0.000001000.00000 64 D18 0.20899 -0.03870 0.000001000.00000 65 D19 0.20734 -0.04794 0.000001000.00000 66 D20 -0.04171 -0.18163 0.000001000.00000 67 D21 -0.05251 -0.19806 0.000001000.00000 68 D22 0.00573 0.00301 0.000001000.00000 69 D23 -0.00507 -0.01342 0.000001000.00000 70 D24 -0.08136 -0.05033 0.000001000.00000 71 D25 -0.09216 -0.06675 0.000001000.00000 72 D26 0.25483 -0.03276 0.000001000.00000 73 D27 0.12082 0.02797 0.000001000.00000 74 D28 0.26791 -0.01617 0.000001000.00000 75 D29 0.13390 0.04455 0.000001000.00000 76 D30 0.04171 0.18163 0.000001000.00000 77 D31 0.05251 0.19806 0.000001000.00000 78 D32 0.01633 0.06220 0.000001000.00000 79 D33 0.16549 -0.01932 0.000001000.00000 80 D34 -0.21945 0.08124 0.000001000.00000 81 D35 0.02844 0.02890 0.000001000.00000 82 D36 0.17759 -0.05262 0.000001000.00000 83 D37 -0.20734 0.04794 0.000001000.00000 84 D38 0.02679 0.01966 0.000001000.00000 85 D39 0.17594 -0.06186 0.000001000.00000 86 D40 -0.20899 0.03870 0.000001000.00000 87 D41 -0.00780 0.09588 0.000001000.00000 88 D42 0.00528 0.11247 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.08930918D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03362946 RMS(Int)= 0.00162551 Iteration 2 RMS(Cart)= 0.00131377 RMS(Int)= 0.00059840 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00059839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 -0.00772 0.00000 0.00480 0.00497 2.56397 R2 2.03023 -0.00083 0.00000 -0.00108 -0.00108 2.02915 R3 2.03188 -0.00061 0.00000 -0.00059 -0.00059 2.03129 R4 2.63527 -0.00715 0.00000 -0.01172 -0.01190 2.62337 R5 2.02811 -0.00643 0.00000 -0.00175 -0.00175 2.02636 R6 4.91915 0.03282 0.00000 0.03610 0.03611 4.95526 R7 2.04219 0.00076 0.00000 -0.00057 -0.00057 2.04162 R8 2.07771 0.00312 0.00000 -0.00484 -0.00484 2.07287 R9 2.55900 -0.00772 0.00000 0.00480 0.00497 2.56397 R10 2.03188 -0.00061 0.00000 -0.00059 -0.00059 2.03129 R11 2.03023 -0.00083 0.00000 -0.00108 -0.00108 2.02915 R12 2.63527 -0.00715 0.00000 -0.01172 -0.01190 2.62337 R13 2.02811 -0.00643 0.00000 -0.00175 -0.00175 2.02636 R14 2.04219 0.00076 0.00000 -0.00057 -0.00057 2.04162 R15 2.07771 0.00312 0.00000 -0.00484 -0.00484 2.07287 R16 4.91915 0.03282 0.00000 0.03610 0.03611 4.95526 A1 2.08843 0.00120 0.00000 0.00591 0.00581 2.09424 A2 2.12837 -0.00288 0.00000 -0.00896 -0.00875 2.11962 A3 2.02175 0.00330 0.00000 0.00578 0.00562 2.02736 A4 2.16011 0.00740 0.00000 0.00186 0.00190 2.16201 A5 1.97690 -0.00315 0.00000 0.01237 0.01233 1.98923 A6 2.13888 -0.00500 0.00000 -0.01573 -0.01581 2.12307 A7 1.56183 0.00563 0.00000 -0.00086 -0.00098 1.56085 A8 2.63400 -0.03925 0.00000 -0.09010 -0.08925 2.54474 A9 2.05003 -0.00170 0.00000 0.03328 0.03306 2.08310 A10 1.28165 -0.02619 0.00000 -0.04513 -0.04292 1.23873 A11 2.65355 -0.00534 0.00000 -0.03990 -0.04049 2.61306 A12 1.47191 0.03330 0.00000 0.04619 0.04796 1.51987 A13 1.36798 0.00909 0.00000 0.02300 0.02337 1.39135 A14 1.88137 -0.01206 0.00000 -0.02045 -0.02074 1.86064 A15 1.74613 -0.00222 0.00000 -0.01094 -0.01103 1.73510 A16 2.12837 -0.00288 0.00000 -0.00896 -0.00875 2.11962 A17 2.08843 0.00120 0.00000 0.00591 0.00581 2.09424 A18 2.02175 0.00330 0.00000 0.00578 0.00562 2.02736 A19 2.16011 0.00740 0.00000 0.00186 0.00190 2.16201 A20 1.97690 -0.00315 0.00000 0.01237 0.01233 1.98923 A21 2.13888 -0.00500 0.00000 -0.01573 -0.01581 2.12307 A22 2.63400 -0.03925 0.00000 -0.09010 -0.08925 2.54474 A23 2.05003 -0.00170 0.00000 0.03328 0.03306 2.08310 A24 1.47191 0.03330 0.00000 0.04619 0.04796 1.51987 A25 1.36798 0.00909 0.00000 0.02300 0.02337 1.39135 A26 1.74613 -0.00222 0.00000 -0.01094 -0.01103 1.73510 A27 1.88137 -0.01206 0.00000 -0.02045 -0.02074 1.86064 A28 1.56183 0.00563 0.00000 -0.00086 -0.00098 1.56085 A29 1.28165 -0.02619 0.00000 -0.04513 -0.04292 1.23873 A30 2.65355 -0.00534 0.00000 -0.03990 -0.04049 2.61306 D1 -2.92428 -0.01374 0.00000 -0.02412 -0.02415 -2.94844 D2 0.34412 -0.00683 0.00000 -0.01000 -0.00994 0.33418 D3 -0.11244 -0.00731 0.00000 -0.01321 -0.01336 -0.12580 D4 -3.12723 -0.00040 0.00000 0.00091 0.00086 -3.12637 D5 -1.84071 0.00924 0.00000 0.01941 0.01984 -1.82086 D6 -2.76457 0.00750 0.00000 0.00951 0.00979 -2.75478 D7 1.16488 0.00331 0.00000 -0.01519 -0.01643 1.14845 D8 1.16261 0.00195 0.00000 0.00614 0.00668 1.16929 D9 0.23875 0.00020 0.00000 -0.00376 -0.00338 0.23538 D10 -2.11498 -0.00399 0.00000 -0.02846 -0.02959 -2.14458 D11 0.00628 0.00935 0.00000 0.02015 0.02064 0.02692 D12 2.10222 0.00924 0.00000 0.01758 0.01814 2.12036 D13 -2.06132 0.00700 0.00000 0.01052 0.01121 -2.05011 D14 2.73126 -0.02591 0.00000 -0.06078 -0.06109 2.67017 D15 -1.45598 -0.02602 0.00000 -0.06336 -0.06360 -1.51957 D16 0.66367 -0.02826 0.00000 -0.07041 -0.07052 0.59315 D17 -2.87583 0.01842 0.00000 0.06272 0.06198 -2.81385 D18 -0.77989 0.01831 0.00000 0.06014 0.05947 -0.72041 D19 1.33976 0.01607 0.00000 0.05308 0.05255 1.39231 D20 1.70016 -0.01601 0.00000 -0.02322 -0.02356 1.67660 D21 -1.31463 -0.00909 0.00000 -0.00910 -0.00934 -1.32397 D22 -0.11244 -0.00731 0.00000 -0.01321 -0.01336 -0.12580 D23 -3.12723 -0.00040 0.00000 0.00091 0.00086 -3.12637 D24 -2.92428 -0.01374 0.00000 -0.02412 -0.02415 -2.94844 D25 0.34412 -0.00683 0.00000 -0.01000 -0.00994 0.33418 D26 -2.76457 0.00750 0.00000 0.00951 0.00979 -2.75478 D27 1.16488 0.00331 0.00000 -0.01519 -0.01643 1.14845 D28 0.23875 0.00020 0.00000 -0.00376 -0.00338 0.23538 D29 -2.11498 -0.00399 0.00000 -0.02846 -0.02959 -2.14458 D30 1.70016 -0.01601 0.00000 -0.02322 -0.02356 1.67660 D31 -1.31463 -0.00909 0.00000 -0.00910 -0.00934 -1.32397 D32 0.00628 0.00935 0.00000 0.02015 0.02064 0.02692 D33 2.73126 -0.02591 0.00000 -0.06078 -0.06109 2.67017 D34 -2.87583 0.01842 0.00000 0.06272 0.06198 -2.81385 D35 -2.06132 0.00700 0.00000 0.01052 0.01121 -2.05011 D36 0.66367 -0.02826 0.00000 -0.07041 -0.07052 0.59315 D37 1.33976 0.01607 0.00000 0.05308 0.05255 1.39231 D38 2.10222 0.00924 0.00000 0.01758 0.01814 2.12036 D39 -1.45598 -0.02602 0.00000 -0.06336 -0.06360 -1.51957 D40 -0.77989 0.01831 0.00000 0.06014 0.05947 -0.72041 D41 -1.84071 0.00924 0.00000 0.01941 0.01984 -1.82086 D42 1.16261 0.00195 0.00000 0.00614 0.00668 1.16929 Item Value Threshold Converged? Maximum Force 0.039250 0.000450 NO RMS Force 0.014368 0.000300 NO Maximum Displacement 0.114351 0.001800 NO RMS Displacement 0.033835 0.001200 NO Predicted change in Energy=-3.527216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109671 -0.275272 -0.014887 2 6 0 -0.000561 0.127327 1.276197 3 6 0 1.207539 0.408679 1.899508 4 6 0 1.051052 -1.876404 3.176183 5 6 0 -0.077519 -1.940475 2.425778 6 6 0 -0.158677 -2.596046 1.204786 7 1 0 -1.073043 -0.305229 -0.488190 8 1 0 -0.920043 0.081688 1.826018 9 1 0 -0.876886 -1.324066 2.787559 10 1 0 -0.691638 -2.678817 0.268669 11 1 0 -0.043577 -3.686387 1.171219 12 1 0 0.741473 -0.291056 -0.671199 13 1 0 1.727564 0.495745 2.842485 14 1 0 1.803831 1.262791 1.555783 15 1 0 1.931027 -2.435465 2.914386 16 1 0 1.004892 -1.511217 4.184899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356793 0.000000 3 C 2.422341 1.388230 0.000000 4 C 3.754175 2.954789 2.622212 0.000000 5 C 2.954789 2.367121 2.728893 1.356793 0.000000 6 C 2.622212 2.728893 3.373063 2.422341 1.388230 7 H 1.073778 2.109593 3.378139 4.517522 3.486590 8 H 2.042805 1.072303 2.153818 3.089060 2.271278 9 H 3.089060 2.271278 2.852344 2.042805 1.072303 10 H 2.489200 3.060579 3.974813 3.483457 2.361231 11 H 3.612052 3.815401 4.343415 2.914469 2.150181 12 H 1.074915 2.125561 2.704696 4.172711 3.603137 13 H 3.483457 2.361231 1.080377 2.489200 3.060579 14 H 2.914469 2.150181 1.096913 3.612052 3.815401 15 H 4.172711 3.603137 3.105248 1.074915 2.125561 16 H 4.517522 3.486590 2.991668 1.073778 2.109593 6 7 8 9 10 6 C 0.000000 7 H 2.991668 0.000000 8 H 2.852344 2.351313 0.000000 9 H 2.153818 3.436137 1.703692 0.000000 10 H 1.080377 2.520362 3.177718 2.866091 0.000000 11 H 1.096913 3.904571 3.923690 2.981195 1.499926 12 H 3.105248 1.823777 3.022527 3.955908 2.939143 13 H 3.974813 4.424744 2.866091 3.177718 4.749202 14 H 4.343415 3.861725 2.981195 3.923690 4.839453 15 H 2.704696 5.013967 3.955908 3.022527 3.733284 16 H 3.378139 5.254520 3.436137 2.351313 4.424744 11 12 13 14 15 11 H 0.000000 12 H 3.941964 0.000000 13 H 4.839453 3.733284 0.000000 14 H 5.296713 2.915903 1.499926 0.000000 15 H 2.915903 4.343955 2.939143 3.941964 0.000000 16 H 3.861725 5.013967 2.520362 3.904571 1.823777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485019 1.813343 -0.168616 2 6 0 0.485019 1.079617 0.432682 3 6 0 1.589388 0.564122 -0.232011 4 6 0 0.485019 -1.813343 -0.168616 5 6 0 -0.485019 -1.079617 0.432682 6 6 0 -1.589388 -0.564122 -0.232011 7 1 0 -1.214159 2.329874 0.426825 8 1 0 0.262400 0.810425 1.446491 9 1 0 -0.262400 -0.810425 1.446491 10 1 0 -2.367344 0.185504 -0.224381 11 1 0 -2.333782 -1.251901 -0.651603 12 1 0 -0.392179 2.136278 -1.189663 13 1 0 2.367344 -0.185504 -0.224381 14 1 0 2.333782 1.251901 -0.651603 15 1 0 0.392179 -2.136278 -1.189663 16 1 0 1.214159 -2.329874 0.426825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6053979 3.2226754 2.1338829 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.2559561365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.363905719 A.U. after 12 cycles Convg = 0.2155D-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 0.014656574 0.023328683 -0.007354958 2 6 -0.004594682 0.024846000 0.002932033 3 6 0.042329879 0.056814712 0.012862527 4 6 0.000881076 -0.028488200 -0.000885533 5 6 -0.016102026 -0.017973337 0.008044597 6 6 -0.018411218 -0.064757274 -0.025547940 7 1 -0.000303946 -0.011569822 0.002784997 8 1 0.003460690 0.005103593 -0.002575431 9 1 0.001040578 -0.006598309 0.000188155 10 1 -0.040471916 0.048612379 0.018527752 11 1 0.059077302 0.004286548 0.018265410 12 1 0.000882870 -0.001160778 0.001960086 13 1 -0.055020079 -0.016902782 0.032117034 14 1 0.009862904 -0.027179212 -0.054828285 15 1 -0.000554056 0.001051590 -0.002134475 16 1 0.003266052 0.010586209 -0.004355969 ------------------------------------------------------------------- Cartesian Forces: Max 0.064757274 RMS 0.025020177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034457397 RMS 0.012646370 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 --- -0.29574 -0.05469 -0.05035 -0.02738 -0.02712 Eigenvalues --- -0.00588 -0.00190 0.00657 0.01495 0.01977 Eigenvalues --- 0.02388 0.02427 0.03204 0.03380 0.03465 Eigenvalues --- 0.03797 0.04288 0.05996 0.06015 0.06358 Eigenvalues --- 0.09047 0.09205 0.10782 0.11346 0.13259 Eigenvalues --- 0.14443 0.15291 0.25115 0.31387 0.31880 Eigenvalues --- 0.33397 0.33930 0.35350 0.38115 0.38189 Eigenvalues --- 0.38394 0.38659 0.39072 0.40254 0.40301 Eigenvalues --- 0.46728 0.696711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23300 -0.00475 -0.00153 -0.26549 -0.04737 R6 R7 R8 R9 R10 1 0.35128 -0.03019 0.01626 -0.23300 0.00153 R11 R12 R13 R14 R15 1 0.00475 0.26549 0.04737 0.03019 -0.01626 R16 A1 A2 A3 A4 1 -0.35128 0.01784 -0.03082 -0.00101 0.02908 A5 A6 A7 A8 A9 1 -0.00882 -0.02197 -0.15552 0.02695 -0.04083 A10 A11 A12 A13 A14 1 0.08800 0.20769 0.03687 0.00641 -0.15945 A15 A16 A17 A18 A19 1 0.10915 0.03082 -0.01784 0.00101 -0.02908 A20 A21 A22 A23 A24 1 0.00882 0.02197 -0.02695 0.04083 -0.03687 A25 A26 A27 A28 A29 1 -0.00641 -0.10915 0.15945 0.15552 -0.08800 A30 D1 D2 D3 D4 1 -0.20769 0.05061 0.06624 -0.00116 0.01447 D5 D6 D7 D8 D9 1 -0.09793 0.03343 -0.02789 -0.11326 0.01811 D10 D11 D12 D13 D14 1 -0.04322 -0.06605 -0.02635 -0.03582 0.02492 D15 D16 D17 D18 D19 1 0.06463 0.05515 -0.07347 -0.03376 -0.04324 D20 D21 D22 D23 D24 1 -0.18341 -0.19904 0.00116 -0.01447 -0.05061 D25 D26 D27 D28 D29 1 -0.06624 -0.03343 0.02789 -0.01811 0.04322 D30 D31 D32 D33 D34 1 0.18341 0.19904 0.06605 -0.02492 0.07347 D35 D36 D37 D38 D39 1 0.03582 -0.05515 0.04324 0.02635 -0.06463 D40 D41 D42 1 0.03376 0.09793 0.11326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00491 0.23300 0.00000 -0.29574 2 R2 0.00203 -0.00475 -0.02080 -0.05469 3 R3 0.00169 -0.00153 0.00000 -0.05035 4 R4 -0.06127 -0.26549 0.00000 -0.02738 5 R5 0.00000 -0.04737 -0.00285 -0.02712 6 R6 0.23650 0.35128 0.00000 -0.00588 7 R7 -0.00190 -0.03019 0.03265 -0.00190 8 R8 -0.00182 0.01626 0.00000 0.00657 9 R9 0.00491 -0.23300 0.01799 0.01495 10 R10 -0.00169 0.00153 0.00000 0.01977 11 R11 -0.00203 0.00475 0.00000 0.02388 12 R12 0.06127 0.26549 -0.02207 0.02427 13 R13 0.00000 0.04737 0.04036 0.03204 14 R14 0.00190 0.03019 0.00000 0.03380 15 R15 0.00182 -0.01626 0.02876 0.03465 16 R16 -0.23650 -0.35128 0.00000 0.03797 17 A1 -0.01355 0.01784 -0.03761 0.04288 18 A2 0.00005 -0.03082 0.00000 0.05996 19 A3 -0.00972 -0.00101 -0.01643 0.06015 20 A4 0.00434 0.02908 -0.05353 0.06358 21 A5 -0.01249 -0.00882 0.00000 0.09047 22 A6 0.00672 -0.02197 -0.04115 0.09205 23 A7 -0.04691 -0.15552 0.00000 0.10782 24 A8 -0.09116 0.02695 -0.04158 0.11346 25 A9 0.03083 -0.04083 -0.01053 0.13259 26 A10 0.11543 0.08800 0.00000 0.14443 27 A11 -0.02571 0.20769 -0.00904 0.15291 28 A12 0.00525 0.03687 0.00000 0.25115 29 A13 -0.04422 0.00641 0.01050 0.31387 30 A14 -0.01768 -0.15945 0.00000 0.31880 31 A15 -0.01224 0.10915 0.00000 0.33397 32 A16 -0.00005 0.03082 0.00265 0.33930 33 A17 0.01355 -0.01784 0.00608 0.35350 34 A18 0.00972 0.00101 0.00000 0.38115 35 A19 -0.00434 -0.02908 -0.00053 0.38189 36 A20 0.01249 0.00882 0.00000 0.38394 37 A21 -0.00672 0.02197 -0.00104 0.38659 38 A22 0.09116 -0.02695 0.00000 0.39072 39 A23 -0.03083 0.04083 0.01020 0.40254 40 A24 -0.00525 -0.03687 0.00000 0.40301 41 A25 0.04422 -0.00641 -0.00986 0.46728 42 A26 0.01224 -0.10915 -0.02788 0.69671 43 A27 0.01768 0.15945 0.000001000.00000 44 A28 0.04691 0.15552 0.000001000.00000 45 A29 -0.11543 -0.08800 0.000001000.00000 46 A30 0.02571 -0.20769 0.000001000.00000 47 D1 0.08122 0.05061 0.000001000.00000 48 D2 0.09211 0.06624 0.000001000.00000 49 D3 -0.00633 -0.00116 0.000001000.00000 50 D4 0.00456 0.01447 0.000001000.00000 51 D5 0.00882 -0.09793 0.000001000.00000 52 D6 -0.24686 0.03343 0.000001000.00000 53 D7 -0.13130 -0.02789 0.000001000.00000 54 D8 -0.00437 -0.11326 0.000001000.00000 55 D9 -0.26004 0.01811 0.000001000.00000 56 D10 -0.14448 -0.04322 0.000001000.00000 57 D11 -0.01382 -0.06605 0.000001000.00000 58 D12 -0.02381 -0.02635 0.000001000.00000 59 D13 -0.02512 -0.03582 0.000001000.00000 60 D14 -0.16807 0.02492 0.000001000.00000 61 D15 -0.17806 0.06463 0.000001000.00000 62 D16 -0.17937 0.05515 0.000001000.00000 63 D17 0.21697 -0.07347 0.000001000.00000 64 D18 0.20697 -0.03376 0.000001000.00000 65 D19 0.20566 -0.04324 0.000001000.00000 66 D20 -0.04030 -0.18341 0.000001000.00000 67 D21 -0.05119 -0.19904 0.000001000.00000 68 D22 0.00633 0.00116 0.000001000.00000 69 D23 -0.00456 -0.01447 0.000001000.00000 70 D24 -0.08122 -0.05061 0.000001000.00000 71 D25 -0.09211 -0.06624 0.000001000.00000 72 D26 0.24686 -0.03343 0.000001000.00000 73 D27 0.13130 0.02789 0.000001000.00000 74 D28 0.26004 -0.01811 0.000001000.00000 75 D29 0.14448 0.04322 0.000001000.00000 76 D30 0.04030 0.18341 0.000001000.00000 77 D31 0.05119 0.19904 0.000001000.00000 78 D32 0.01382 0.06605 0.000001000.00000 79 D33 0.16807 -0.02492 0.000001000.00000 80 D34 -0.21697 0.07347 0.000001000.00000 81 D35 0.02512 0.03582 0.000001000.00000 82 D36 0.17937 -0.05515 0.000001000.00000 83 D37 -0.20566 0.04324 0.000001000.00000 84 D38 0.02381 0.02635 0.000001000.00000 85 D39 0.17806 -0.06463 0.000001000.00000 86 D40 -0.20697 0.03376 0.000001000.00000 87 D41 -0.00882 0.09793 0.000001000.00000 88 D42 0.00437 0.11326 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-9.68699568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03342917 RMS(Int)= 0.00189292 Iteration 2 RMS(Cart)= 0.00144185 RMS(Int)= 0.00088284 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00088284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56397 -0.00555 0.00000 0.00540 0.00570 2.56967 R2 2.02915 -0.00063 0.00000 -0.00082 -0.00082 2.02833 R3 2.03129 -0.00048 0.00000 -0.00045 -0.00045 2.03084 R4 2.62337 -0.00512 0.00000 -0.01153 -0.01186 2.61151 R5 2.02636 -0.00451 0.00000 0.00050 0.00050 2.02686 R6 4.95526 0.02616 0.00000 0.02332 0.02334 4.97860 R7 2.04162 0.00019 0.00000 -0.00019 -0.00019 2.04143 R8 2.07287 0.00138 0.00000 -0.00491 -0.00491 2.06796 R9 2.56397 -0.00555 0.00000 0.00540 0.00570 2.56967 R10 2.03129 -0.00048 0.00000 -0.00045 -0.00045 2.03084 R11 2.02915 -0.00063 0.00000 -0.00082 -0.00082 2.02833 R12 2.62337 -0.00512 0.00000 -0.01153 -0.01186 2.61151 R13 2.02636 -0.00451 0.00000 0.00050 0.00050 2.02686 R14 2.04162 0.00019 0.00000 -0.00019 -0.00019 2.04143 R15 2.07287 0.00138 0.00000 -0.00491 -0.00491 2.06796 R16 4.95526 0.02616 0.00000 0.02332 0.02334 4.97860 A1 2.09424 0.00122 0.00000 0.00397 0.00371 2.09794 A2 2.11962 -0.00254 0.00000 -0.00626 -0.00599 2.11363 A3 2.02736 0.00266 0.00000 0.00429 0.00420 2.03156 A4 2.16201 0.00614 0.00000 0.00416 0.00423 2.16624 A5 1.98923 -0.00180 0.00000 0.00835 0.00833 1.99756 A6 2.12307 -0.00504 0.00000 -0.01417 -0.01429 2.10878 A7 1.56085 0.00385 0.00000 0.00377 0.00349 1.56434 A8 2.54474 -0.03446 0.00000 -0.07565 -0.07491 2.46983 A9 2.08310 0.00142 0.00000 0.03607 0.03516 2.11826 A10 1.23873 -0.02022 0.00000 -0.03078 -0.02756 1.21117 A11 2.61306 -0.00736 0.00000 -0.05244 -0.05300 2.56006 A12 1.51987 0.02795 0.00000 0.03547 0.03784 1.55771 A13 1.39135 0.00863 0.00000 0.02201 0.02277 1.41412 A14 1.86064 -0.01051 0.00000 -0.01969 -0.02024 1.84039 A15 1.73510 -0.00256 0.00000 -0.00871 -0.00879 1.72631 A16 2.11962 -0.00254 0.00000 -0.00626 -0.00599 2.11363 A17 2.09424 0.00122 0.00000 0.00397 0.00371 2.09794 A18 2.02736 0.00266 0.00000 0.00429 0.00420 2.03156 A19 2.16201 0.00614 0.00000 0.00416 0.00423 2.16624 A20 1.98923 -0.00180 0.00000 0.00835 0.00833 1.99756 A21 2.12307 -0.00504 0.00000 -0.01417 -0.01429 2.10878 A22 2.54474 -0.03446 0.00000 -0.07565 -0.07491 2.46983 A23 2.08310 0.00142 0.00000 0.03607 0.03516 2.11826 A24 1.51987 0.02795 0.00000 0.03547 0.03784 1.55771 A25 1.39135 0.00863 0.00000 0.02201 0.02277 1.41412 A26 1.73510 -0.00256 0.00000 -0.00871 -0.00879 1.72631 A27 1.86064 -0.01051 0.00000 -0.01969 -0.02024 1.84039 A28 1.56085 0.00385 0.00000 0.00377 0.00349 1.56434 A29 1.23873 -0.02022 0.00000 -0.03078 -0.02756 1.21117 A30 2.61306 -0.00736 0.00000 -0.05244 -0.05300 2.56006 D1 -2.94844 -0.01177 0.00000 -0.02094 -0.02093 -2.96936 D2 0.33418 -0.00569 0.00000 -0.00666 -0.00660 0.32757 D3 -0.12580 -0.00633 0.00000 -0.01275 -0.01299 -0.13879 D4 -3.12637 -0.00025 0.00000 0.00153 0.00133 -3.12504 D5 -1.82086 0.00850 0.00000 0.02573 0.02636 -1.79451 D6 -2.75478 0.00578 0.00000 -0.00008 0.00037 -2.75441 D7 1.14845 0.00060 0.00000 -0.02464 -0.02663 1.12182 D8 1.16929 0.00231 0.00000 0.01228 0.01303 1.18233 D9 0.23538 -0.00040 0.00000 -0.01353 -0.01295 0.22242 D10 -2.14458 -0.00558 0.00000 -0.03809 -0.03995 -2.18453 D11 0.02692 0.00843 0.00000 0.01228 0.01287 0.03979 D12 2.12036 0.00824 0.00000 0.01176 0.01258 2.13294 D13 -2.05011 0.00612 0.00000 0.00527 0.00613 -2.04397 D14 2.67017 -0.02405 0.00000 -0.06446 -0.06476 2.60541 D15 -1.51957 -0.02424 0.00000 -0.06499 -0.06505 -1.58463 D16 0.59315 -0.02636 0.00000 -0.07148 -0.07150 0.52165 D17 -2.81385 0.01835 0.00000 0.06794 0.06662 -2.74723 D18 -0.72041 0.01816 0.00000 0.06742 0.06633 -0.65408 D19 1.39231 0.01604 0.00000 0.06092 0.05988 1.45219 D20 1.67660 -0.01350 0.00000 -0.02270 -0.02318 1.65342 D21 -1.32397 -0.00742 0.00000 -0.00842 -0.00886 -1.33282 D22 -0.12580 -0.00633 0.00000 -0.01275 -0.01299 -0.13879 D23 -3.12637 -0.00025 0.00000 0.00153 0.00133 -3.12504 D24 -2.94844 -0.01177 0.00000 -0.02094 -0.02093 -2.96936 D25 0.33418 -0.00569 0.00000 -0.00666 -0.00660 0.32757 D26 -2.75478 0.00578 0.00000 -0.00008 0.00037 -2.75441 D27 1.14845 0.00060 0.00000 -0.02464 -0.02663 1.12182 D28 0.23538 -0.00040 0.00000 -0.01353 -0.01295 0.22242 D29 -2.14458 -0.00558 0.00000 -0.03809 -0.03995 -2.18453 D30 1.67660 -0.01350 0.00000 -0.02270 -0.02318 1.65342 D31 -1.32397 -0.00742 0.00000 -0.00842 -0.00886 -1.33282 D32 0.02692 0.00843 0.00000 0.01228 0.01287 0.03979 D33 2.67017 -0.02405 0.00000 -0.06446 -0.06476 2.60541 D34 -2.81385 0.01835 0.00000 0.06794 0.06662 -2.74723 D35 -2.05011 0.00612 0.00000 0.00527 0.00613 -2.04397 D36 0.59315 -0.02636 0.00000 -0.07148 -0.07150 0.52165 D37 1.39231 0.01604 0.00000 0.06092 0.05988 1.45219 D38 2.12036 0.00824 0.00000 0.01176 0.01258 2.13294 D39 -1.51957 -0.02424 0.00000 -0.06499 -0.06505 -1.58463 D40 -0.72041 0.01816 0.00000 0.06742 0.06633 -0.65408 D41 -1.82086 0.00850 0.00000 0.02573 0.02636 -1.79451 D42 1.16929 0.00231 0.00000 0.01228 0.01303 1.18233 Item Value Threshold Converged? Maximum Force 0.034457 0.000450 NO RMS Force 0.012646 0.000300 NO Maximum Displacement 0.121120 0.001800 NO RMS Displacement 0.033755 0.001200 NO Predicted change in Energy=-3.066638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112321 -0.278834 -0.012332 2 6 0 0.007551 0.151663 1.271954 3 6 0 1.213979 0.421828 1.889478 4 6 0 1.049646 -1.871496 3.175780 5 6 0 -0.082353 -1.965900 2.428282 6 6 0 -0.154491 -2.612724 1.209180 7 1 0 -1.077314 -0.318811 -0.480583 8 1 0 -0.904974 0.128068 1.835108 9 1 0 -0.899362 -1.367986 2.782396 10 1 0 -0.742499 -2.646904 0.303597 11 1 0 0.009896 -3.691427 1.126074 12 1 0 0.738650 -0.314119 -0.667718 13 1 0 1.663471 0.502005 2.868524 14 1 0 1.864029 1.230085 1.540642 15 1 0 1.938146 -2.413828 2.908627 16 1 0 1.003708 -1.495823 4.180184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359811 0.000000 3 C 2.422164 1.381953 0.000000 4 C 3.748439 2.967101 2.634561 0.000000 5 C 2.967101 2.414384 2.769843 1.359811 0.000000 6 C 2.634561 2.769843 3.397650 2.422164 1.381953 7 H 1.073344 2.114157 3.378721 4.505971 3.487742 8 H 2.051074 1.072567 2.139910 3.100999 2.326642 9 H 3.100999 2.326642 2.909802 2.051074 1.072567 10 H 2.470767 3.054876 3.969879 3.473107 2.326767 11 H 3.599542 3.845858 4.353329 2.931641 2.163723 12 H 1.074675 2.124567 2.703111 4.158680 3.603837 13 H 3.473107 2.326767 1.080278 2.470767 3.054876 14 H 2.931641 2.163723 1.094317 3.599542 3.845858 15 H 4.158680 3.603837 3.099037 1.074675 2.124567 16 H 4.505971 3.487742 2.994818 1.073344 2.114157 6 7 8 9 10 6 C 0.000000 7 H 2.994818 0.000000 8 H 2.909802 2.364704 0.000000 9 H 2.139910 3.432123 1.770752 0.000000 10 H 1.080278 2.479326 3.173703 2.793686 0.000000 11 H 1.094317 3.890747 3.991022 2.994750 1.527611 12 H 3.099037 1.825586 3.026742 3.961945 2.929016 13 H 3.969879 4.404787 2.793686 3.173703 4.720504 14 H 4.353329 3.890491 2.994750 3.991022 4.832733 15 H 2.703111 4.996883 3.961945 3.026742 3.745178 16 H 3.378721 5.238201 3.432123 2.364704 4.404787 11 12 13 14 15 11 H 0.000000 12 H 3.892940 0.000000 13 H 4.832733 3.745178 0.000000 14 H 5.275505 2.920257 1.527611 0.000000 15 H 2.920257 4.317154 2.929016 3.892940 0.000000 16 H 3.890491 4.996883 2.479326 3.890747 1.825586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426384 1.215783 -0.164961 2 6 0 1.207112 0.013855 0.432011 3 6 0 1.207112 -1.195360 -0.237015 4 6 0 -1.426384 -1.215783 -0.164961 5 6 0 -1.207112 -0.013855 0.432011 6 6 0 -1.207112 1.195360 -0.237015 7 1 0 1.569548 2.096713 0.431305 8 1 0 0.881973 0.077555 1.452122 9 1 0 -0.881973 -0.077555 1.452122 10 1 0 -0.836857 2.206912 -0.155316 11 1 0 -2.111759 1.580574 -0.717385 12 1 0 1.740328 1.276993 -1.190933 13 1 0 0.836857 -2.206912 -0.155316 14 1 0 2.111759 -1.580574 -0.717385 15 1 0 -1.740328 -1.276993 -1.190933 16 1 0 -1.569548 -2.096713 0.431305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780841 3.1924734 2.1181357 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.7285630810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.394294236 A.U. after 13 cycles Convg = 0.8125D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014051911 0.019454530 -0.004969893 2 6 -0.004455730 0.021237872 0.001219137 3 6 0.041845683 0.049953008 0.020642577 4 6 0.000647642 -0.024335744 -0.002826108 5 6 -0.013013585 -0.015436915 0.008045824 6 6 -0.021278490 -0.056782664 -0.031550518 7 1 -0.000265206 -0.010015810 0.002550826 8 1 0.003025830 0.002701009 -0.000994127 9 1 0.000791738 -0.003968692 -0.001030544 10 1 -0.037138299 0.040583970 0.022883344 11 1 0.056458756 0.007078891 0.015559896 12 1 0.000506024 -0.001154795 0.001397399 13 1 -0.053050874 -0.010635257 0.024949055 14 1 0.009447556 -0.028964103 -0.050513726 15 1 -0.000292776 0.001083983 -0.001510496 16 1 0.002719819 0.009200718 -0.003852645 ------------------------------------------------------------------- Cartesian Forces: Max 0.056782664 RMS 0.023186875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029844591 RMS 0.011229493 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.29608 -0.04930 -0.04670 -0.02742 -0.02698 Eigenvalues --- -0.00577 -0.00126 0.00658 0.01586 0.01978 Eigenvalues --- 0.02373 0.02385 0.03105 0.03449 0.03471 Eigenvalues --- 0.03836 0.04256 0.05997 0.06021 0.06438 Eigenvalues --- 0.09032 0.09418 0.10727 0.11229 0.13243 Eigenvalues --- 0.14340 0.15269 0.25116 0.31398 0.31880 Eigenvalues --- 0.33403 0.33944 0.35403 0.38115 0.38189 Eigenvalues --- 0.38412 0.38660 0.39109 0.40249 0.40284 Eigenvalues --- 0.46748 0.694081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23428 -0.00479 -0.00157 -0.26617 -0.04752 R6 R7 R8 R9 R10 1 0.35418 -0.02993 0.01602 -0.23428 0.00157 R11 R12 R13 R14 R15 1 0.00479 0.26617 0.04752 0.02993 -0.01602 R16 A1 A2 A3 A4 1 -0.35418 0.01737 -0.02965 -0.00105 0.03602 A5 A6 A7 A8 A9 1 -0.01228 -0.02541 -0.15738 0.02497 -0.03270 A10 A11 A12 A13 A14 1 0.07162 0.20246 0.03099 0.00923 -0.16184 A15 A16 A17 A18 A19 1 0.10916 0.02965 -0.01737 0.00105 -0.03602 A20 A21 A22 A23 A24 1 0.01228 0.02541 -0.02497 0.03270 -0.03099 A25 A26 A27 A28 A29 1 -0.00923 -0.10916 0.16184 0.15738 -0.07162 A30 D1 D2 D3 D4 1 -0.20246 0.05084 0.06574 0.00032 0.01523 D5 D6 D7 D8 D9 1 -0.09986 0.03318 -0.02787 -0.11409 0.01895 D10 D11 D12 D13 D14 1 -0.04210 -0.06925 -0.03263 -0.04229 0.02913 D15 D16 D17 D18 D19 1 0.06575 0.05610 -0.06416 -0.02753 -0.03719 D20 D21 D22 D23 D24 1 -0.18478 -0.19969 -0.00032 -0.01523 -0.05084 D25 D26 D27 D28 D29 1 -0.06574 -0.03318 0.02787 -0.01895 0.04210 D30 D31 D32 D33 D34 1 0.18478 0.19969 0.06925 -0.02913 0.06416 D35 D36 D37 D38 D39 1 0.04229 -0.05610 0.03719 0.03263 -0.06575 D40 D41 D42 1 0.02753 0.09986 0.11409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00279 0.23428 0.00000 -0.29608 2 R2 0.00203 -0.00479 0.00000 -0.04930 3 R3 0.00169 -0.00157 -0.02137 -0.04670 4 R4 -0.06038 -0.26617 0.00000 -0.02742 5 R5 0.00000 -0.04752 -0.00278 -0.02698 6 R6 0.23895 0.35418 0.00000 -0.00577 7 R7 -0.00190 -0.02993 0.03322 -0.00126 8 R8 -0.00182 0.01602 0.00000 0.00658 9 R9 0.00279 -0.23428 0.01848 0.01586 10 R10 -0.00169 0.00157 0.00000 0.01978 11 R11 -0.00203 0.00479 -0.02584 0.02373 12 R12 0.06038 0.26617 0.00000 0.02385 13 R13 0.00000 0.04752 0.03954 0.03105 14 R14 0.00190 0.02993 0.02115 0.03449 15 R15 0.00182 -0.01602 0.00000 0.03471 16 R16 -0.23895 -0.35418 0.00000 0.03836 17 A1 -0.01335 0.01737 -0.03145 0.04256 18 A2 -0.00032 -0.02965 0.00000 0.05997 19 A3 -0.00921 -0.00105 -0.01164 0.06021 20 A4 0.00322 0.03602 -0.04664 0.06438 21 A5 -0.01198 -0.01228 0.00000 0.09032 22 A6 0.00725 -0.02541 -0.03980 0.09418 23 A7 -0.04665 -0.15738 0.00000 0.10727 24 A8 -0.09013 0.02497 -0.03128 0.11229 25 A9 0.02697 -0.03270 -0.00508 0.13243 26 A10 0.13241 0.07162 0.00000 0.14340 27 A11 -0.03466 0.20246 -0.00518 0.15269 28 A12 0.01500 0.03099 0.00000 0.25116 29 A13 -0.04556 0.00923 0.00798 0.31398 30 A14 -0.01618 -0.16184 0.00000 0.31880 31 A15 -0.01314 0.10916 0.00000 0.33403 32 A16 0.00032 0.02965 0.00213 0.33944 33 A17 0.01335 -0.01737 0.00447 0.35403 34 A18 0.00921 0.00105 0.00000 0.38115 35 A19 -0.00322 -0.03602 -0.00044 0.38189 36 A20 0.01198 0.01228 0.00000 0.38412 37 A21 -0.00725 0.02541 -0.00081 0.38660 38 A22 0.09013 -0.02497 0.00000 0.39109 39 A23 -0.02697 0.03270 0.00745 0.40249 40 A24 -0.01500 -0.03099 0.00000 0.40284 41 A25 0.04556 -0.00923 -0.00698 0.46748 42 A26 0.01314 -0.10916 -0.02001 0.69408 43 A27 0.01618 0.16184 0.000001000.00000 44 A28 0.04665 0.15738 0.000001000.00000 45 A29 -0.13241 -0.07162 0.000001000.00000 46 A30 0.03466 -0.20246 0.000001000.00000 47 D1 0.08120 0.05084 0.000001000.00000 48 D2 0.09174 0.06574 0.000001000.00000 49 D3 -0.00692 0.00032 0.000001000.00000 50 D4 0.00362 0.01523 0.000001000.00000 51 D5 0.01068 -0.09986 0.000001000.00000 52 D6 -0.24070 0.03318 0.000001000.00000 53 D7 -0.14417 -0.02787 0.000001000.00000 54 D8 -0.00213 -0.11409 0.000001000.00000 55 D9 -0.25352 0.01895 0.000001000.00000 56 D10 -0.15698 -0.04210 0.000001000.00000 57 D11 -0.01194 -0.06925 0.000001000.00000 58 D12 -0.02161 -0.03263 0.000001000.00000 59 D13 -0.02259 -0.04229 0.000001000.00000 60 D14 -0.16754 0.02913 0.000001000.00000 61 D15 -0.17722 0.06575 0.000001000.00000 62 D16 -0.17819 0.05610 0.000001000.00000 63 D17 0.21263 -0.06416 0.000001000.00000 64 D18 0.20296 -0.02753 0.000001000.00000 65 D19 0.20198 -0.03719 0.000001000.00000 66 D20 -0.03854 -0.18478 0.000001000.00000 67 D21 -0.04908 -0.19969 0.000001000.00000 68 D22 0.00692 -0.00032 0.000001000.00000 69 D23 -0.00362 -0.01523 0.000001000.00000 70 D24 -0.08120 -0.05084 0.000001000.00000 71 D25 -0.09174 -0.06574 0.000001000.00000 72 D26 0.24070 -0.03318 0.000001000.00000 73 D27 0.14417 0.02787 0.000001000.00000 74 D28 0.25352 -0.01895 0.000001000.00000 75 D29 0.15698 0.04210 0.000001000.00000 76 D30 0.03854 0.18478 0.000001000.00000 77 D31 0.04908 0.19969 0.000001000.00000 78 D32 0.01194 0.06925 0.000001000.00000 79 D33 0.16754 -0.02913 0.000001000.00000 80 D34 -0.21263 0.06416 0.000001000.00000 81 D35 0.02259 0.04229 0.000001000.00000 82 D36 0.17819 -0.05610 0.000001000.00000 83 D37 -0.20198 0.03719 0.000001000.00000 84 D38 0.02161 0.03263 0.000001000.00000 85 D39 0.17722 -0.06575 0.000001000.00000 86 D40 -0.20296 0.02753 0.000001000.00000 87 D41 -0.01068 0.09986 0.000001000.00000 88 D42 0.00213 0.11409 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-8.77128534D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03397804 RMS(Int)= 0.00192750 Iteration 2 RMS(Cart)= 0.00148331 RMS(Int)= 0.00099497 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00099496 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56967 -0.00408 0.00000 0.00448 0.00479 2.57446 R2 2.02833 -0.00050 0.00000 -0.00077 -0.00077 2.02755 R3 2.03084 -0.00041 0.00000 -0.00045 -0.00045 2.03039 R4 2.61151 -0.00317 0.00000 -0.00859 -0.00894 2.60257 R5 2.02686 -0.00316 0.00000 0.00094 0.00094 2.02780 R6 4.97860 0.01992 0.00000 0.01244 0.01246 4.99106 R7 2.04143 -0.00025 0.00000 -0.00062 -0.00062 2.04081 R8 2.06796 0.00032 0.00000 -0.00477 -0.00477 2.06319 R9 2.56967 -0.00408 0.00000 0.00448 0.00479 2.57446 R10 2.03084 -0.00041 0.00000 -0.00045 -0.00045 2.03039 R11 2.02833 -0.00050 0.00000 -0.00077 -0.00077 2.02755 R12 2.61151 -0.00317 0.00000 -0.00859 -0.00894 2.60257 R13 2.02686 -0.00316 0.00000 0.00094 0.00094 2.02780 R14 2.04143 -0.00025 0.00000 -0.00062 -0.00062 2.04081 R15 2.06796 0.00032 0.00000 -0.00477 -0.00477 2.06319 R16 4.97860 0.01992 0.00000 0.01244 0.01246 4.99106 A1 2.09794 0.00111 0.00000 0.00357 0.00328 2.10123 A2 2.11363 -0.00215 0.00000 -0.00563 -0.00533 2.10830 A3 2.03156 0.00213 0.00000 0.00362 0.00352 2.03508 A4 2.16624 0.00486 0.00000 0.00376 0.00380 2.17005 A5 1.99756 -0.00057 0.00000 0.01026 0.01026 2.00782 A6 2.10878 -0.00497 0.00000 -0.01583 -0.01594 2.09284 A7 1.56434 0.00247 0.00000 0.00379 0.00339 1.56773 A8 2.46983 -0.02984 0.00000 -0.06519 -0.06478 2.40504 A9 2.11826 0.00327 0.00000 0.03389 0.03245 2.15071 A10 1.21117 -0.01434 0.00000 -0.01492 -0.01143 1.19974 A11 2.56006 -0.00890 0.00000 -0.05616 -0.05668 2.50337 A12 1.55771 0.02376 0.00000 0.03189 0.03471 1.59242 A13 1.41412 0.00827 0.00000 0.02466 0.02559 1.43971 A14 1.84039 -0.00922 0.00000 -0.02043 -0.02105 1.81935 A15 1.72631 -0.00278 0.00000 -0.00937 -0.00951 1.71679 A16 2.11363 -0.00215 0.00000 -0.00563 -0.00533 2.10830 A17 2.09794 0.00111 0.00000 0.00357 0.00328 2.10123 A18 2.03156 0.00213 0.00000 0.00362 0.00352 2.03508 A19 2.16624 0.00486 0.00000 0.00376 0.00380 2.17005 A20 1.99756 -0.00057 0.00000 0.01026 0.01026 2.00782 A21 2.10878 -0.00497 0.00000 -0.01583 -0.01594 2.09284 A22 2.46983 -0.02984 0.00000 -0.06519 -0.06478 2.40504 A23 2.11826 0.00327 0.00000 0.03389 0.03245 2.15071 A24 1.55771 0.02376 0.00000 0.03189 0.03471 1.59242 A25 1.41412 0.00827 0.00000 0.02466 0.02559 1.43971 A26 1.72631 -0.00278 0.00000 -0.00937 -0.00951 1.71679 A27 1.84039 -0.00922 0.00000 -0.02043 -0.02105 1.81935 A28 1.56434 0.00247 0.00000 0.00379 0.00339 1.56773 A29 1.21117 -0.01434 0.00000 -0.01492 -0.01143 1.19974 A30 2.56006 -0.00890 0.00000 -0.05616 -0.05668 2.50337 D1 -2.96936 -0.01007 0.00000 -0.02027 -0.02024 -2.98960 D2 0.32757 -0.00469 0.00000 -0.00572 -0.00565 0.32192 D3 -0.13879 -0.00554 0.00000 -0.01373 -0.01400 -0.15279 D4 -3.12504 -0.00017 0.00000 0.00082 0.00059 -3.12445 D5 -1.79451 0.00805 0.00000 0.03062 0.03130 -1.76320 D6 -2.75441 0.00407 0.00000 -0.00576 -0.00537 -2.75978 D7 1.12182 -0.00229 0.00000 -0.03169 -0.03384 1.08798 D8 1.18233 0.00280 0.00000 0.01751 0.01836 1.20069 D9 0.22242 -0.00119 0.00000 -0.01886 -0.01831 0.20412 D10 -2.18453 -0.00754 0.00000 -0.04480 -0.04678 -2.23131 D11 0.03979 0.00719 0.00000 0.00885 0.00943 0.04922 D12 2.13294 0.00706 0.00000 0.00910 0.00991 2.14285 D13 -2.04397 0.00505 0.00000 0.00210 0.00297 -2.04100 D14 2.60541 -0.02251 0.00000 -0.06458 -0.06460 2.54081 D15 -1.58463 -0.02263 0.00000 -0.06433 -0.06412 -1.64874 D16 0.52165 -0.02464 0.00000 -0.07133 -0.07106 0.45059 D17 -2.74723 0.01814 0.00000 0.07024 0.06862 -2.67861 D18 -0.65408 0.01801 0.00000 0.07049 0.06910 -0.58499 D19 1.45219 0.01601 0.00000 0.06350 0.06215 1.51435 D20 1.65342 -0.01143 0.00000 -0.02307 -0.02356 1.62986 D21 -1.33282 -0.00606 0.00000 -0.00852 -0.00897 -1.34180 D22 -0.13879 -0.00554 0.00000 -0.01373 -0.01400 -0.15279 D23 -3.12504 -0.00017 0.00000 0.00082 0.00059 -3.12445 D24 -2.96936 -0.01007 0.00000 -0.02027 -0.02024 -2.98960 D25 0.32757 -0.00469 0.00000 -0.00572 -0.00565 0.32192 D26 -2.75441 0.00407 0.00000 -0.00576 -0.00537 -2.75978 D27 1.12182 -0.00229 0.00000 -0.03169 -0.03384 1.08798 D28 0.22242 -0.00119 0.00000 -0.01886 -0.01831 0.20412 D29 -2.18453 -0.00754 0.00000 -0.04480 -0.04678 -2.23131 D30 1.65342 -0.01143 0.00000 -0.02307 -0.02356 1.62986 D31 -1.33282 -0.00606 0.00000 -0.00852 -0.00897 -1.34180 D32 0.03979 0.00719 0.00000 0.00885 0.00943 0.04922 D33 2.60541 -0.02251 0.00000 -0.06458 -0.06460 2.54081 D34 -2.74723 0.01814 0.00000 0.07024 0.06862 -2.67861 D35 -2.04397 0.00505 0.00000 0.00210 0.00297 -2.04100 D36 0.52165 -0.02464 0.00000 -0.07133 -0.07106 0.45059 D37 1.45219 0.01601 0.00000 0.06350 0.06215 1.51435 D38 2.13294 0.00706 0.00000 0.00910 0.00991 2.14285 D39 -1.58463 -0.02263 0.00000 -0.06433 -0.06412 -1.64874 D40 -0.65408 0.01801 0.00000 0.07049 0.06910 -0.58499 D41 -1.79451 0.00805 0.00000 0.03062 0.03130 -1.76320 D42 1.18233 0.00280 0.00000 0.01751 0.01836 1.20069 Item Value Threshold Converged? Maximum Force 0.029845 0.000450 NO RMS Force 0.011229 0.000300 NO Maximum Displacement 0.115811 0.001800 NO RMS Displacement 0.034387 0.001200 NO Predicted change in Energy=-2.748547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112821 -0.284168 -0.006621 2 6 0 0.015137 0.175809 1.269325 3 6 0 1.219788 0.434704 1.884572 4 6 0 1.047620 -1.865323 3.171408 5 6 0 -0.088556 -1.990504 2.430177 6 6 0 -0.154357 -2.627573 1.210934 7 1 0 -1.078443 -0.332823 -0.471803 8 1 0 -0.890708 0.177237 1.844575 9 1 0 -0.923806 -1.413775 2.778328 10 1 0 -0.794763 -2.626677 0.341352 11 1 0 0.064614 -3.688878 1.077895 12 1 0 0.738938 -0.340391 -0.659125 13 1 0 1.602186 0.519484 2.890990 14 1 0 1.923463 1.189630 1.528280 15 1 0 1.944261 -2.389683 2.896638 16 1 0 1.003210 -1.481270 4.172267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362347 0.000000 3 C 2.422650 1.377222 0.000000 4 C 3.734507 2.974921 2.641157 0.000000 5 C 2.974921 2.459927 2.809107 1.362347 0.000000 6 C 2.641157 2.809107 3.423390 2.422650 1.377222 7 H 1.072934 2.118053 3.379862 4.487949 3.485580 8 H 2.060323 1.073065 2.126519 3.112820 2.384424 9 H 3.112820 2.384424 2.968277 2.060323 1.073065 10 H 2.464443 3.061209 3.976430 3.461684 2.294915 11 H 3.577668 3.869741 4.357646 2.945242 2.176373 12 H 1.074438 2.123505 2.702292 4.134451 3.598807 13 H 3.461684 2.294915 1.079951 2.464443 3.061209 14 H 2.945242 2.176373 1.091795 3.577668 3.869741 15 H 4.134451 3.598807 3.086470 1.074438 2.123505 16 H 4.487949 3.485580 2.991891 1.072934 2.118053 6 7 8 9 10 6 C 0.000000 7 H 2.991891 0.000000 8 H 2.968277 2.379288 0.000000 9 H 2.126519 3.428662 1.845077 0.000000 10 H 1.079951 2.450196 3.182895 2.725186 0.000000 11 H 1.091795 3.869269 4.055525 3.007414 1.552190 12 H 3.086470 1.827025 3.031864 3.966479 2.929214 13 H 3.976430 4.384128 2.725186 3.182895 4.705779 14 H 4.357646 3.915308 3.007414 4.055525 4.833400 15 H 2.702292 4.971298 3.966479 3.031864 3.753386 16 H 3.379862 5.217240 3.428662 2.379288 4.384128 11 12 13 14 15 11 H 0.000000 12 H 3.832012 0.000000 13 H 4.833400 3.753386 0.000000 14 H 5.240039 2.920412 1.552190 0.000000 15 H 2.920412 4.277365 2.929214 3.832012 0.000000 16 H 3.915308 4.971298 2.450196 3.869269 1.827025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409910 1.224250 -0.162856 2 6 0 1.229907 0.011831 0.431810 3 6 0 1.229907 -1.190474 -0.239905 4 6 0 -1.409910 -1.224250 -0.162856 5 6 0 -1.229907 -0.011831 0.431810 6 6 0 -1.229907 1.190474 -0.239905 7 1 0 1.537391 2.107446 0.432881 8 1 0 0.921126 0.051032 1.458741 9 1 0 -0.921126 -0.051032 1.458741 10 1 0 -0.855368 2.191902 -0.087727 11 1 0 -2.096231 1.571725 -0.784099 12 1 0 1.703575 1.292980 -1.194095 13 1 0 0.855368 -2.191902 -0.087727 14 1 0 2.096231 -1.571725 -0.784099 15 1 0 -1.703575 -1.292980 -1.194095 16 1 0 -1.537391 -2.107446 0.432881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472073 3.1708180 2.1061777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.2701209456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.421534011 A.U. after 11 cycles Convg = 0.8106D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013269666 0.015634983 -0.002868647 2 6 -0.003675791 0.018235092 -0.000106698 3 6 0.040024210 0.043307914 0.026682834 4 6 0.000526841 -0.020216327 -0.004448418 5 6 -0.010228819 -0.013617850 0.007481096 6 6 -0.023507701 -0.048792477 -0.035442469 7 1 -0.000255837 -0.008578310 0.002299778 8 1 0.002448914 0.000600047 -0.000083445 9 1 0.000848017 -0.001694844 -0.001665104 10 1 -0.033780967 0.033102296 0.025401319 11 1 0.053423528 0.009699776 0.013434339 12 1 0.000178799 -0.001142065 0.000894169 13 1 -0.049931502 -0.005304274 0.018996119 14 1 0.008489770 -0.030259046 -0.046270449 15 1 -0.000058341 0.001102065 -0.000958054 16 1 0.002229214 0.007923020 -0.003346371 ------------------------------------------------------------------- Cartesian Forces: Max 0.053423528 RMS 0.021469473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025465782 RMS 0.010051880 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 10 11 12 Eigenvalues --- -0.29599 -0.04779 -0.04239 -0.02730 -0.02697 Eigenvalues --- -0.00583 0.00043 0.00657 0.01677 0.01977 Eigenvalues --- 0.02369 0.02381 0.03089 0.03514 0.03521 Eigenvalues --- 0.03883 0.04169 0.05997 0.06020 0.06523 Eigenvalues --- 0.09011 0.09498 0.10658 0.11149 0.13251 Eigenvalues --- 0.14218 0.15225 0.25108 0.31418 0.31879 Eigenvalues --- 0.33408 0.33953 0.35442 0.38115 0.38190 Eigenvalues --- 0.38427 0.38661 0.39143 0.40237 0.40258 Eigenvalues --- 0.46757 0.692181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23572 -0.00484 -0.00160 -0.26689 -0.04770 R6 R7 R8 R9 R10 1 0.35773 -0.02962 0.01587 -0.23572 0.00160 R11 R12 R13 R14 R15 1 0.00484 0.26689 0.04770 0.02962 -0.01587 R16 A1 A2 A3 A4 1 -0.35773 0.01712 -0.02890 -0.00102 0.04279 A5 A6 A7 A8 A9 1 -0.01554 -0.02885 -0.15892 0.02489 -0.02465 A10 A11 A12 A13 A14 1 0.05629 0.19617 0.02377 0.01175 -0.16369 A15 A16 A17 A18 A19 1 0.10879 0.02890 -0.01712 0.00102 -0.04279 A20 A21 A22 A23 A24 1 0.01554 0.02885 -0.02489 0.02465 -0.02377 A25 A26 A27 A28 A29 1 -0.01175 -0.10879 0.16369 0.15892 -0.05629 A30 D1 D2 D3 D4 1 -0.19617 0.05090 0.06508 0.00150 0.01567 D5 D6 D7 D8 D9 1 -0.10138 0.03250 -0.02915 -0.11454 0.01934 D10 D11 D12 D13 D14 1 -0.04231 -0.07144 -0.03811 -0.04782 0.03192 D15 D16 D17 D18 D19 1 0.06525 0.05554 -0.05436 -0.02103 -0.03074 D20 D21 D22 D23 D24 1 -0.18542 -0.19959 -0.00150 -0.01567 -0.05090 D25 D26 D27 D28 D29 1 -0.06508 -0.03250 0.02915 -0.01934 0.04231 D30 D31 D32 D33 D34 1 0.18542 0.19959 0.07144 -0.03192 0.05436 D35 D36 D37 D38 D39 1 0.04782 -0.05554 0.03074 0.03811 -0.06525 D40 D41 D42 1 0.02103 0.10138 0.11454 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00017 0.23572 0.00000 -0.29599 2 R2 0.00204 -0.00484 0.00000 -0.04779 3 R3 0.00170 -0.00160 -0.02452 -0.04239 4 R4 -0.05897 -0.26689 0.00000 -0.02730 5 R5 0.00000 -0.04770 -0.00482 -0.02697 6 R6 0.24271 0.35773 0.00000 -0.00583 7 R7 -0.00191 -0.02962 0.03019 0.00043 8 R8 -0.00183 0.01587 0.00000 0.00657 9 R9 -0.00017 -0.23572 0.01698 0.01677 10 R10 -0.00170 0.00160 0.00000 0.01977 11 R11 -0.00204 0.00484 -0.02469 0.02369 12 R12 0.05897 0.26689 0.00000 0.02381 13 R13 0.00000 0.04770 0.03482 0.03089 14 R14 0.00191 0.02962 0.02397 0.03514 15 R15 0.00183 -0.01587 0.00000 0.03521 16 R16 -0.24271 -0.35773 0.00000 0.03883 17 A1 -0.01332 0.01712 -0.02720 0.04169 18 A2 -0.00062 -0.02890 0.00000 0.05997 19 A3 -0.00874 -0.00102 -0.00948 0.06020 20 A4 0.00263 0.04279 -0.04108 0.06523 21 A5 -0.01168 -0.01554 0.00000 0.09011 22 A6 0.00749 -0.02885 -0.03560 0.09498 23 A7 -0.04695 -0.15892 0.00000 0.10658 24 A8 -0.09041 0.02489 -0.02390 0.11149 25 A9 0.02077 -0.02465 -0.00147 0.13251 26 A10 0.14878 0.05629 0.00000 0.14218 27 A11 -0.04332 0.19617 -0.00312 0.15225 28 A12 0.02822 0.02377 0.00000 0.25108 29 A13 -0.04681 0.01175 0.00595 0.31418 30 A14 -0.01486 -0.16369 0.00000 0.31879 31 A15 -0.01399 0.10879 0.00000 0.33408 32 A16 0.00062 0.02890 0.00159 0.33953 33 A17 0.01332 -0.01712 -0.00339 0.35442 34 A18 0.00874 0.00102 0.00000 0.38115 35 A19 -0.00263 -0.04279 -0.00037 0.38190 36 A20 0.01168 0.01554 0.00000 0.38427 37 A21 -0.00749 0.02885 -0.00063 0.38661 38 A22 0.09041 -0.02489 0.00000 0.39143 39 A23 -0.02077 0.02465 0.00544 0.40237 40 A24 -0.02822 -0.02377 0.00000 0.40258 41 A25 0.04681 -0.01175 -0.00486 0.46757 42 A26 0.01399 -0.10879 -0.01415 0.69218 43 A27 0.01486 0.16369 0.000001000.00000 44 A28 0.04695 0.15892 0.000001000.00000 45 A29 -0.14878 -0.05629 0.000001000.00000 46 A30 0.04332 -0.19617 0.000001000.00000 47 D1 0.08148 0.05090 0.000001000.00000 48 D2 0.09141 0.06508 0.000001000.00000 49 D3 -0.00733 0.00150 0.000001000.00000 50 D4 0.00261 0.01567 0.000001000.00000 51 D5 0.01250 -0.10138 0.000001000.00000 52 D6 -0.23641 0.03250 0.000001000.00000 53 D7 -0.15686 -0.02915 0.000001000.00000 54 D8 0.00035 -0.11454 0.000001000.00000 55 D9 -0.24857 0.01934 0.000001000.00000 56 D10 -0.16901 -0.04231 0.000001000.00000 57 D11 -0.01050 -0.07144 0.000001000.00000 58 D12 -0.01993 -0.03811 0.000001000.00000 59 D13 -0.02054 -0.04782 0.000001000.00000 60 D14 -0.16470 0.03192 0.000001000.00000 61 D15 -0.17413 0.06525 0.000001000.00000 62 D16 -0.17475 0.05554 0.000001000.00000 63 D17 0.20673 -0.05436 0.000001000.00000 64 D18 0.19730 -0.02103 0.000001000.00000 65 D19 0.19668 -0.03074 0.000001000.00000 66 D20 -0.03719 -0.18542 0.000001000.00000 67 D21 -0.04712 -0.19959 0.000001000.00000 68 D22 0.00733 -0.00150 0.000001000.00000 69 D23 -0.00261 -0.01567 0.000001000.00000 70 D24 -0.08148 -0.05090 0.000001000.00000 71 D25 -0.09141 -0.06508 0.000001000.00000 72 D26 0.23641 -0.03250 0.000001000.00000 73 D27 0.15686 0.02915 0.000001000.00000 74 D28 0.24857 -0.01934 0.000001000.00000 75 D29 0.16901 0.04231 0.000001000.00000 76 D30 0.03719 0.18542 0.000001000.00000 77 D31 0.04712 0.19959 0.000001000.00000 78 D32 0.01050 0.07144 0.000001000.00000 79 D33 0.16470 -0.03192 0.000001000.00000 80 D34 -0.20673 0.05436 0.000001000.00000 81 D35 0.02054 0.04782 0.000001000.00000 82 D36 0.17475 -0.05554 0.000001000.00000 83 D37 -0.19668 0.03074 0.000001000.00000 84 D38 0.01993 0.03811 0.000001000.00000 85 D39 0.17413 -0.06525 0.000001000.00000 86 D40 -0.19730 0.02103 0.000001000.00000 87 D41 -0.01250 0.10138 0.000001000.00000 88 D42 -0.00035 0.11454 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-8.08266334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03420830 RMS(Int)= 0.00202669 Iteration 2 RMS(Cart)= 0.00155507 RMS(Int)= 0.00115475 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00115474 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57446 -0.00286 0.00000 0.00514 0.00549 2.57996 R2 2.02755 -0.00038 0.00000 -0.00050 -0.00050 2.02706 R3 2.03039 -0.00034 0.00000 -0.00036 -0.00036 2.03003 R4 2.60257 -0.00193 0.00000 -0.00817 -0.00855 2.59402 R5 2.02780 -0.00211 0.00000 0.00227 0.00227 2.03007 R6 4.99106 0.01426 0.00000 -0.00310 -0.00308 4.98798 R7 2.04081 -0.00039 0.00000 -0.00007 -0.00007 2.04074 R8 2.06319 -0.00035 0.00000 -0.00417 -0.00417 2.05902 R9 2.57446 -0.00286 0.00000 0.00514 0.00549 2.57996 R10 2.03039 -0.00034 0.00000 -0.00036 -0.00036 2.03003 R11 2.02755 -0.00038 0.00000 -0.00050 -0.00050 2.02706 R12 2.60257 -0.00193 0.00000 -0.00817 -0.00855 2.59402 R13 2.02780 -0.00211 0.00000 0.00227 0.00227 2.03007 R14 2.04081 -0.00039 0.00000 -0.00007 -0.00007 2.04074 R15 2.06319 -0.00035 0.00000 -0.00417 -0.00417 2.05902 R16 4.99106 0.01426 0.00000 -0.00310 -0.00308 4.98798 A1 2.10123 0.00087 0.00000 0.00045 0.00008 2.10130 A2 2.10830 -0.00164 0.00000 -0.00200 -0.00169 2.10661 A3 2.03508 0.00166 0.00000 0.00238 0.00235 2.03744 A4 2.17005 0.00388 0.00000 0.00400 0.00404 2.17408 A5 2.00782 -0.00008 0.00000 0.00423 0.00426 2.01208 A6 2.09284 -0.00443 0.00000 -0.01015 -0.01027 2.08258 A7 1.56773 0.00170 0.00000 0.00912 0.00853 1.57626 A8 2.40504 -0.02547 0.00000 -0.05015 -0.05022 2.35482 A9 2.15071 0.00405 0.00000 0.02937 0.02720 2.17791 A10 1.19974 -0.00902 0.00000 0.00091 0.00463 1.20436 A11 2.50337 -0.01030 0.00000 -0.06545 -0.06594 2.43744 A12 1.59242 0.02041 0.00000 0.02608 0.02953 1.62195 A13 1.43971 0.00789 0.00000 0.02272 0.02385 1.46356 A14 1.81935 -0.00820 0.00000 -0.01992 -0.02064 1.79870 A15 1.71679 -0.00276 0.00000 -0.00579 -0.00594 1.71085 A16 2.10830 -0.00164 0.00000 -0.00200 -0.00169 2.10661 A17 2.10123 0.00087 0.00000 0.00045 0.00008 2.10130 A18 2.03508 0.00166 0.00000 0.00238 0.00235 2.03744 A19 2.17005 0.00388 0.00000 0.00400 0.00404 2.17408 A20 2.00782 -0.00008 0.00000 0.00423 0.00426 2.01208 A21 2.09284 -0.00443 0.00000 -0.01015 -0.01027 2.08258 A22 2.40504 -0.02547 0.00000 -0.05015 -0.05022 2.35482 A23 2.15071 0.00405 0.00000 0.02937 0.02720 2.17791 A24 1.59242 0.02041 0.00000 0.02608 0.02953 1.62195 A25 1.43971 0.00789 0.00000 0.02272 0.02385 1.46356 A26 1.71679 -0.00276 0.00000 -0.00579 -0.00594 1.71085 A27 1.81935 -0.00820 0.00000 -0.01992 -0.02064 1.79870 A28 1.56773 0.00170 0.00000 0.00912 0.00853 1.57626 A29 1.19974 -0.00902 0.00000 0.00091 0.00463 1.20436 A30 2.50337 -0.01030 0.00000 -0.06545 -0.06594 2.43744 D1 -2.98960 -0.00857 0.00000 -0.01685 -0.01677 -3.00637 D2 0.32192 -0.00386 0.00000 -0.00292 -0.00287 0.31905 D3 -0.15279 -0.00489 0.00000 -0.01322 -0.01351 -0.16630 D4 -3.12445 -0.00018 0.00000 0.00071 0.00038 -3.12407 D5 -1.76320 0.00795 0.00000 0.03613 0.03693 -1.72628 D6 -2.75978 0.00236 0.00000 -0.01333 -0.01306 -2.77283 D7 1.08798 -0.00495 0.00000 -0.04183 -0.04412 1.04386 D8 1.20069 0.00347 0.00000 0.02295 0.02390 1.22459 D9 0.20412 -0.00212 0.00000 -0.02652 -0.02608 0.17803 D10 -2.23131 -0.00944 0.00000 -0.05502 -0.05714 -2.28846 D11 0.04922 0.00579 0.00000 0.00018 0.00072 0.04994 D12 2.14285 0.00585 0.00000 0.00317 0.00397 2.14682 D13 -2.04100 0.00398 0.00000 -0.00281 -0.00201 -2.04301 D14 2.54081 -0.02098 0.00000 -0.06592 -0.06555 2.47527 D15 -1.64874 -0.02091 0.00000 -0.06294 -0.06229 -1.71104 D16 0.45059 -0.02279 0.00000 -0.06891 -0.06827 0.38231 D17 -2.67861 0.01750 0.00000 0.06754 0.06549 -2.61312 D18 -0.58499 0.01756 0.00000 0.07052 0.06874 -0.51624 D19 1.51435 0.01569 0.00000 0.06455 0.06276 1.57711 D20 1.62986 -0.00984 0.00000 -0.02319 -0.02364 1.60622 D21 -1.34180 -0.00513 0.00000 -0.00925 -0.00974 -1.35154 D22 -0.15279 -0.00489 0.00000 -0.01322 -0.01351 -0.16630 D23 -3.12445 -0.00018 0.00000 0.00071 0.00038 -3.12407 D24 -2.98960 -0.00857 0.00000 -0.01685 -0.01677 -3.00637 D25 0.32192 -0.00386 0.00000 -0.00292 -0.00287 0.31905 D26 -2.75978 0.00236 0.00000 -0.01333 -0.01306 -2.77283 D27 1.08798 -0.00495 0.00000 -0.04183 -0.04412 1.04386 D28 0.20412 -0.00212 0.00000 -0.02652 -0.02608 0.17803 D29 -2.23131 -0.00944 0.00000 -0.05502 -0.05714 -2.28846 D30 1.62986 -0.00984 0.00000 -0.02319 -0.02364 1.60622 D31 -1.34180 -0.00513 0.00000 -0.00925 -0.00974 -1.35154 D32 0.04922 0.00579 0.00000 0.00018 0.00072 0.04994 D33 2.54081 -0.02098 0.00000 -0.06592 -0.06555 2.47527 D34 -2.67861 0.01750 0.00000 0.06754 0.06549 -2.61312 D35 -2.04100 0.00398 0.00000 -0.00281 -0.00201 -2.04301 D36 0.45059 -0.02279 0.00000 -0.06891 -0.06827 0.38231 D37 1.51435 0.01569 0.00000 0.06455 0.06276 1.57711 D38 2.14285 0.00585 0.00000 0.00317 0.00397 2.14682 D39 -1.64874 -0.02091 0.00000 -0.06294 -0.06229 -1.71104 D40 -0.58499 0.01756 0.00000 0.07052 0.06874 -0.51624 D41 -1.76320 0.00795 0.00000 0.03613 0.03693 -1.72628 D42 1.20069 0.00347 0.00000 0.02295 0.02390 1.22459 Item Value Threshold Converged? Maximum Force 0.025466 0.000450 NO RMS Force 0.010052 0.000300 NO Maximum Displacement 0.115084 0.001800 NO RMS Displacement 0.034647 0.001200 NO Predicted change in Energy=-2.448886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109507 -0.291755 -0.001850 2 6 0 0.020687 0.197566 1.266035 3 6 0 1.220166 0.443986 1.886372 4 6 0 1.049053 -1.859312 3.164119 5 6 0 -0.094005 -2.012296 2.433414 6 6 0 -0.159994 -2.635108 1.211923 7 1 0 -1.074576 -0.343357 -0.467258 8 1 0 -0.885161 0.223965 1.842919 9 1 0 -0.942421 -1.456164 2.786914 10 1 0 -0.850310 -2.614432 0.381715 11 1 0 0.118332 -3.672214 1.027133 12 1 0 0.744098 -0.372003 -0.649096 13 1 0 1.541286 0.545907 2.912386 14 1 0 1.977692 1.137121 1.521791 15 1 0 1.953959 -2.363004 2.878728 16 1 0 1.006464 -1.473102 4.163946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365254 0.000000 3 C 2.423783 1.372694 0.000000 4 C 3.717911 2.981780 2.639526 0.000000 5 C 2.981780 2.501883 2.838947 1.365254 0.000000 6 C 2.639526 2.838947 3.441009 2.423783 1.372694 7 H 1.072672 2.120496 3.380136 4.471557 3.487230 8 H 2.066587 1.074269 2.117238 3.134773 2.444478 9 H 3.134773 2.444478 3.016343 2.066587 1.074269 10 H 2.467942 3.073758 3.988080 3.452472 2.268046 11 H 3.540935 3.878377 4.346888 2.952891 2.185873 12 H 1.074248 2.124961 2.705749 4.104351 3.590939 13 H 3.452472 2.268046 1.079912 2.467942 3.073758 14 H 2.952891 2.185873 1.089588 3.540935 3.878377 15 H 4.104351 3.590939 3.066336 1.074248 2.124961 16 H 4.471557 3.487230 2.984667 1.072672 2.120496 6 7 8 9 10 6 C 0.000000 7 H 2.984667 0.000000 8 H 3.016343 2.386347 0.000000 9 H 2.117238 3.441721 1.928015 0.000000 10 H 1.079912 2.434919 3.192621 2.671151 0.000000 11 H 1.089588 3.838949 4.105207 3.022069 1.572812 12 H 3.066336 1.827966 3.036413 3.978180 2.938230 13 H 3.988080 4.365262 2.671151 3.192621 4.702315 14 H 4.346888 3.932489 3.022069 4.105207 4.834410 15 H 2.705749 4.944353 3.978180 3.036413 3.763272 16 H 3.380136 5.201452 3.441721 2.386347 4.365262 11 12 13 14 15 11 H 0.000000 12 H 3.754027 0.000000 13 H 4.834410 3.763272 0.000000 14 H 5.179924 2.917526 1.572812 0.000000 15 H 2.917526 4.227693 2.938230 3.754027 0.000000 16 H 3.932489 4.944353 2.434919 3.838949 1.827966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387150 1.237550 -0.165709 2 6 0 1.250819 0.017535 0.431698 3 6 0 1.250819 -1.181350 -0.236856 4 6 0 -1.387150 -1.237550 -0.165709 5 6 0 -1.250819 -0.017535 0.431698 6 6 0 -1.250819 1.181350 -0.236856 7 1 0 1.502088 2.123089 0.428628 8 1 0 0.963052 0.042914 1.466396 9 1 0 -0.963052 -0.042914 1.466396 10 1 0 -0.890732 2.175899 -0.019097 11 1 0 -2.073173 1.552371 -0.847821 12 1 0 1.656369 1.313312 -1.202911 13 1 0 0.890732 -2.175899 -0.019097 14 1 0 2.073173 -1.552371 -0.847821 15 1 0 -1.656369 -1.313312 -1.202911 16 1 0 -1.502088 -2.123089 0.428628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202545 3.1585178 2.0995060 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.9337121289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.445733996 A.U. after 11 cycles Convg = 0.7017D-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 0.012504458 0.012077570 -0.000555847 2 6 -0.003984465 0.015279919 -0.002252448 3 6 0.038536891 0.037354580 0.031522025 4 6 0.000127126 -0.016272083 -0.006143394 5 6 -0.007317788 -0.011526831 0.008246669 6 6 -0.025005434 -0.041847910 -0.038698519 7 1 -0.000215127 -0.007461093 0.001976947 8 1 0.002414044 -0.000873196 0.000670820 9 1 0.000960950 -0.000247523 -0.002460770 10 1 -0.030542930 0.026687350 0.026872284 11 1 0.050070475 0.012125044 0.011829086 12 1 -0.000015800 -0.001006725 0.000630117 13 1 -0.046575311 -0.001079042 0.014027864 14 1 0.007089769 -0.031105989 -0.042144383 15 1 -0.000006747 0.001014212 -0.000618158 16 1 0.001959890 0.006881717 -0.002902293 ------------------------------------------------------------------- Cartesian Forces: Max 0.050070475 RMS 0.020062748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021754693 RMS 0.009167871 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 11 12 13 Eigenvalues --- -0.29555 -0.04586 -0.03404 -0.02699 -0.02534 Eigenvalues --- -0.00605 0.00043 0.00655 0.01642 0.01976 Eigenvalues --- 0.02282 0.02376 0.02985 0.03486 0.03545 Eigenvalues --- 0.03927 0.04097 0.05996 0.06027 0.06601 Eigenvalues --- 0.08981 0.09620 0.10577 0.11046 0.13189 Eigenvalues --- 0.14082 0.15166 0.25090 0.31458 0.31876 Eigenvalues --- 0.33411 0.34012 0.35465 0.38115 0.38190 Eigenvalues --- 0.38437 0.38662 0.39173 0.40224 0.40228 Eigenvalues --- 0.46757 0.691271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23723 -0.00489 -0.00164 -0.26773 -0.04791 R6 R7 R8 R9 R10 1 0.36167 -0.02927 0.01579 -0.23723 0.00164 R11 R12 R13 R14 R15 1 0.00489 0.26773 0.04791 0.02927 -0.01579 R16 A1 A2 A3 A4 1 -0.36167 0.01689 -0.02822 -0.00113 0.04925 A5 A6 A7 A8 A9 1 -0.01852 -0.03223 -0.16029 0.02716 -0.01732 A10 A11 A12 A13 A14 1 0.04301 0.18902 0.01544 0.01397 -0.16475 A15 A16 A17 A18 A19 1 0.10826 0.02822 -0.01689 0.00113 -0.04925 A20 A21 A22 A23 A24 1 0.01852 0.03223 -0.02716 0.01732 -0.01544 A25 A26 A27 A28 A29 1 -0.01397 -0.10826 0.16475 0.16029 -0.04301 A30 D1 D2 D3 D4 1 -0.18902 0.05083 0.06437 0.00225 0.01579 D5 D6 D7 D8 D9 1 -0.10232 0.03181 -0.03197 -0.11457 0.01955 D10 D11 D12 D13 D14 1 -0.04423 -0.07241 -0.04224 -0.05208 0.03305 D15 D16 D17 D18 D19 1 0.06322 0.05338 -0.04441 -0.01424 -0.02408 D20 D21 D22 D23 D24 1 -0.18538 -0.19892 -0.00225 -0.01579 -0.05083 D25 D26 D27 D28 D29 1 -0.06437 -0.03181 0.03197 -0.01955 0.04423 D30 D31 D32 D33 D34 1 0.18538 0.19892 0.07241 -0.03305 0.04441 D35 D36 D37 D38 D39 1 0.05208 -0.05338 0.02408 0.04224 -0.06322 D40 D41 D42 1 0.01424 0.10232 0.11457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00355 0.23723 0.00000 -0.29555 2 R2 0.00205 -0.00489 0.00000 -0.04586 3 R3 0.00171 -0.00164 -0.02385 -0.03404 4 R4 -0.05745 -0.26773 0.00000 -0.02699 5 R5 0.00000 -0.04791 -0.01045 -0.02534 6 R6 0.24758 0.36167 0.00000 -0.00605 7 R7 -0.00192 -0.02927 0.03423 0.00043 8 R8 -0.00184 0.01579 0.00000 0.00655 9 R9 -0.00355 -0.23723 0.02106 0.01642 10 R10 -0.00171 0.00164 0.00000 0.01976 11 R11 -0.00205 0.00489 -0.02615 0.02282 12 R12 0.05745 0.26773 0.00000 0.02376 13 R13 0.00000 0.04791 0.03076 0.02985 14 R14 0.00192 0.02927 0.01773 0.03486 15 R15 0.00184 -0.01579 0.00000 0.03545 16 R16 -0.24758 -0.36167 0.00000 0.03927 17 A1 -0.01358 0.01689 -0.02104 0.04097 18 A2 -0.00073 -0.02822 0.00000 0.05996 19 A3 -0.00839 -0.00113 -0.00656 0.06027 20 A4 0.00247 0.04925 -0.03476 0.06601 21 A5 -0.01153 -0.01852 0.00000 0.08981 22 A6 0.00749 -0.03223 -0.03204 0.09620 23 A7 -0.04775 -0.16029 0.00000 0.10577 24 A8 -0.09223 0.02716 -0.01688 0.11046 25 A9 0.01131 -0.01732 -0.00019 0.13189 26 A10 0.16452 0.04301 0.00000 0.14082 27 A11 -0.05127 0.18902 -0.00133 0.15166 28 A12 0.04523 0.01544 0.00000 0.25090 29 A13 -0.04788 0.01397 0.00427 0.31458 30 A14 -0.01366 -0.16475 0.00000 0.31876 31 A15 -0.01497 0.10826 0.00000 0.33411 32 A16 0.00073 0.02822 0.00101 0.34012 33 A17 0.01358 -0.01689 -0.00275 0.35465 34 A18 0.00839 0.00113 0.00000 0.38115 35 A19 -0.00247 -0.04925 -0.00033 0.38190 36 A20 0.01153 0.01852 0.00000 0.38437 37 A21 -0.00749 0.03223 -0.00053 0.38662 38 A22 0.09223 -0.02716 0.00000 0.39173 39 A23 -0.01131 0.01732 0.00000 0.40224 40 A24 -0.04523 -0.01544 0.00392 0.40228 41 A25 0.04788 -0.01397 -0.00333 0.46757 42 A26 0.01497 -0.10826 -0.00987 0.69127 43 A27 0.01366 0.16475 0.000001000.00000 44 A28 0.04775 0.16029 0.000001000.00000 45 A29 -0.16452 -0.04301 0.000001000.00000 46 A30 0.05127 -0.18902 0.000001000.00000 47 D1 0.08197 0.05083 0.000001000.00000 48 D2 0.09119 0.06437 0.000001000.00000 49 D3 -0.00763 0.00225 0.000001000.00000 50 D4 0.00158 0.01579 0.000001000.00000 51 D5 0.01421 -0.10232 0.000001000.00000 52 D6 -0.23411 0.03181 0.000001000.00000 53 D7 -0.16885 -0.03197 0.000001000.00000 54 D8 0.00278 -0.11457 0.000001000.00000 55 D9 -0.24554 0.01955 0.000001000.00000 56 D10 -0.18028 -0.04423 0.000001000.00000 57 D11 -0.00930 -0.07241 0.000001000.00000 58 D12 -0.01854 -0.04224 0.000001000.00000 59 D13 -0.01885 -0.05208 0.000001000.00000 60 D14 -0.15939 0.03305 0.000001000.00000 61 D15 -0.16863 0.06322 0.000001000.00000 62 D16 -0.16894 0.05338 0.000001000.00000 63 D17 0.19909 -0.04441 0.000001000.00000 64 D18 0.18986 -0.01424 0.000001000.00000 65 D19 0.18955 -0.02408 0.000001000.00000 66 D20 -0.03622 -0.18538 0.000001000.00000 67 D21 -0.04543 -0.19892 0.000001000.00000 68 D22 0.00763 -0.00225 0.000001000.00000 69 D23 -0.00158 -0.01579 0.000001000.00000 70 D24 -0.08197 -0.05083 0.000001000.00000 71 D25 -0.09119 -0.06437 0.000001000.00000 72 D26 0.23411 -0.03181 0.000001000.00000 73 D27 0.16885 0.03197 0.000001000.00000 74 D28 0.24554 -0.01955 0.000001000.00000 75 D29 0.18028 0.04423 0.000001000.00000 76 D30 0.03622 0.18538 0.000001000.00000 77 D31 0.04543 0.19892 0.000001000.00000 78 D32 0.00930 0.07241 0.000001000.00000 79 D33 0.15939 -0.03305 0.000001000.00000 80 D34 -0.19909 0.04441 0.000001000.00000 81 D35 0.01885 0.05208 0.000001000.00000 82 D36 0.16894 -0.05338 0.000001000.00000 83 D37 -0.18955 0.02408 0.000001000.00000 84 D38 0.01854 0.04224 0.000001000.00000 85 D39 0.16863 -0.06322 0.000001000.00000 86 D40 -0.18986 0.01424 0.000001000.00000 87 D41 -0.01421 0.10232 0.000001000.00000 88 D42 -0.00278 0.11457 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-7.54297774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03568844 RMS(Int)= 0.00192890 Iteration 2 RMS(Cart)= 0.00149504 RMS(Int)= 0.00111169 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00111169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57996 -0.00241 0.00000 0.00292 0.00320 2.58316 R2 2.02706 -0.00031 0.00000 -0.00057 -0.00057 2.02649 R3 2.03003 -0.00032 0.00000 -0.00040 -0.00040 2.02963 R4 2.59402 -0.00061 0.00000 -0.00404 -0.00435 2.58967 R5 2.03007 -0.00170 0.00000 0.00116 0.00116 2.03123 R6 4.98798 0.00922 0.00000 -0.01447 -0.01445 4.97353 R7 2.04074 -0.00062 0.00000 -0.00087 -0.00087 2.03986 R8 2.05902 -0.00076 0.00000 -0.00396 -0.00396 2.05507 R9 2.57996 -0.00241 0.00000 0.00292 0.00320 2.58316 R10 2.03003 -0.00032 0.00000 -0.00040 -0.00040 2.02963 R11 2.02706 -0.00031 0.00000 -0.00057 -0.00057 2.02649 R12 2.59402 -0.00061 0.00000 -0.00404 -0.00435 2.58967 R13 2.03007 -0.00170 0.00000 0.00116 0.00116 2.03123 R14 2.04074 -0.00062 0.00000 -0.00087 -0.00087 2.03986 R15 2.05902 -0.00076 0.00000 -0.00396 -0.00396 2.05507 R16 4.98798 0.00922 0.00000 -0.01447 -0.01445 4.97353 A1 2.10130 0.00066 0.00000 0.00181 0.00151 2.10282 A2 2.10661 -0.00127 0.00000 -0.00336 -0.00305 2.10356 A3 2.03744 0.00131 0.00000 0.00214 0.00205 2.03948 A4 2.17408 0.00286 0.00000 0.00028 0.00029 2.17437 A5 2.01208 0.00071 0.00000 0.01058 0.01060 2.02268 A6 2.08258 -0.00416 0.00000 -0.01305 -0.01314 2.06944 A7 1.57626 0.00112 0.00000 0.00686 0.00634 1.58261 A8 2.35482 -0.02175 0.00000 -0.04527 -0.04568 2.30914 A9 2.17791 0.00388 0.00000 0.02284 0.02041 2.19832 A10 1.20436 -0.00424 0.00000 0.01463 0.01800 1.22237 A11 2.43744 -0.01128 0.00000 -0.06434 -0.06487 2.37257 A12 1.62195 0.01815 0.00000 0.02908 0.03265 1.65460 A13 1.46356 0.00775 0.00000 0.02802 0.02905 1.49261 A14 1.79870 -0.00753 0.00000 -0.02253 -0.02313 1.77557 A15 1.71085 -0.00268 0.00000 -0.00769 -0.00792 1.70293 A16 2.10661 -0.00127 0.00000 -0.00336 -0.00305 2.10356 A17 2.10130 0.00066 0.00000 0.00181 0.00151 2.10282 A18 2.03744 0.00131 0.00000 0.00214 0.00205 2.03948 A19 2.17408 0.00286 0.00000 0.00028 0.00029 2.17437 A20 2.01208 0.00071 0.00000 0.01058 0.01060 2.02268 A21 2.08258 -0.00416 0.00000 -0.01305 -0.01314 2.06944 A22 2.35482 -0.02175 0.00000 -0.04527 -0.04568 2.30914 A23 2.17791 0.00388 0.00000 0.02284 0.02041 2.19832 A24 1.62195 0.01815 0.00000 0.02908 0.03265 1.65460 A25 1.46356 0.00775 0.00000 0.02802 0.02905 1.49261 A26 1.71085 -0.00268 0.00000 -0.00769 -0.00792 1.70293 A27 1.79870 -0.00753 0.00000 -0.02253 -0.02313 1.77557 A28 1.57626 0.00112 0.00000 0.00686 0.00634 1.58261 A29 1.20436 -0.00424 0.00000 0.01463 0.01800 1.22237 A30 2.43744 -0.01128 0.00000 -0.06434 -0.06487 2.37257 D1 -3.00637 -0.00738 0.00000 -0.01884 -0.01874 -3.02510 D2 0.31905 -0.00321 0.00000 -0.00379 -0.00371 0.31535 D3 -0.16630 -0.00447 0.00000 -0.01616 -0.01641 -0.18271 D4 -3.12407 -0.00030 0.00000 -0.00111 -0.00138 -3.12545 D5 -1.72628 0.00804 0.00000 0.04045 0.04104 -1.68524 D6 -2.77283 0.00081 0.00000 -0.01554 -0.01540 -2.78823 D7 1.04386 -0.00733 0.00000 -0.04497 -0.04685 0.99702 D8 1.22459 0.00423 0.00000 0.02720 0.02800 1.25259 D9 0.17803 -0.00300 0.00000 -0.02879 -0.02844 0.14959 D10 -2.28846 -0.01115 0.00000 -0.05822 -0.05989 -2.34835 D11 0.04994 0.00445 0.00000 0.00072 0.00122 0.05117 D12 2.14682 0.00466 0.00000 0.00281 0.00344 2.15027 D13 -2.04301 0.00290 0.00000 -0.00426 -0.00356 -2.04657 D14 2.47527 -0.01949 0.00000 -0.06187 -0.06117 2.41410 D15 -1.71104 -0.01928 0.00000 -0.05978 -0.05895 -1.76999 D16 0.38231 -0.02105 0.00000 -0.06685 -0.06595 0.31636 D17 -2.61312 0.01665 0.00000 0.06696 0.06495 -2.54817 D18 -0.51624 0.01686 0.00000 0.06905 0.06717 -0.44907 D19 1.57711 0.01509 0.00000 0.06197 0.06016 1.63727 D20 1.60622 -0.00872 0.00000 -0.02604 -0.02638 1.57985 D21 -1.35154 -0.00455 0.00000 -0.01099 -0.01135 -1.36289 D22 -0.16630 -0.00447 0.00000 -0.01616 -0.01641 -0.18271 D23 -3.12407 -0.00030 0.00000 -0.00111 -0.00138 -3.12545 D24 -3.00637 -0.00738 0.00000 -0.01884 -0.01874 -3.02510 D25 0.31905 -0.00321 0.00000 -0.00379 -0.00371 0.31535 D26 -2.77283 0.00081 0.00000 -0.01554 -0.01540 -2.78823 D27 1.04386 -0.00733 0.00000 -0.04497 -0.04685 0.99702 D28 0.17803 -0.00300 0.00000 -0.02879 -0.02844 0.14959 D29 -2.28846 -0.01115 0.00000 -0.05822 -0.05989 -2.34835 D30 1.60622 -0.00872 0.00000 -0.02604 -0.02638 1.57985 D31 -1.35154 -0.00455 0.00000 -0.01099 -0.01135 -1.36289 D32 0.04994 0.00445 0.00000 0.00072 0.00122 0.05117 D33 2.47527 -0.01949 0.00000 -0.06187 -0.06117 2.41410 D34 -2.61312 0.01665 0.00000 0.06696 0.06495 -2.54817 D35 -2.04301 0.00290 0.00000 -0.00426 -0.00356 -2.04657 D36 0.38231 -0.02105 0.00000 -0.06685 -0.06595 0.31636 D37 1.57711 0.01509 0.00000 0.06197 0.06016 1.63727 D38 2.14682 0.00466 0.00000 0.00281 0.00344 2.15027 D39 -1.71104 -0.01928 0.00000 -0.05978 -0.05895 -1.76999 D40 -0.51624 0.01686 0.00000 0.06905 0.06717 -0.44907 D41 -1.72628 0.00804 0.00000 0.04045 0.04104 -1.68524 D42 1.22459 0.00423 0.00000 0.02720 0.02800 1.25259 Item Value Threshold Converged? Maximum Force 0.021755 0.000450 NO RMS Force 0.009168 0.000300 NO Maximum Displacement 0.112528 0.001800 NO RMS Displacement 0.036147 0.001200 NO Predicted change in Energy=-2.300398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105344 -0.300908 0.009000 2 6 0 0.025482 0.220095 1.265974 3 6 0 1.222743 0.452443 1.890925 4 6 0 1.046971 -1.850849 3.152166 5 6 0 -0.102615 -2.033558 2.435498 6 6 0 -0.166374 -2.642303 1.209387 7 1 0 -1.068529 -0.356975 -0.459096 8 1 0 -0.877110 0.276579 1.846928 9 1 0 -0.967066 -1.503268 2.791707 10 1 0 -0.903228 -2.612963 0.421100 11 1 0 0.174945 -3.648478 0.977538 12 1 0 0.751493 -0.405405 -0.630110 13 1 0 1.487426 0.579896 2.929631 14 1 0 2.028922 1.077574 1.514191 15 1 0 1.958662 -2.333620 2.853326 16 1 0 1.009385 -1.462461 4.151027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366947 0.000000 3 C 2.423426 1.370395 0.000000 4 C 3.689124 2.981605 2.631877 0.000000 5 C 2.981605 2.542272 2.869378 1.366947 0.000000 6 C 2.631877 2.869378 3.459999 2.423426 1.370395 7 H 1.072372 2.122672 3.380486 4.443896 3.481751 8 H 2.075353 1.074881 2.107663 3.151458 2.506589 9 H 3.151458 2.506589 3.071070 2.075353 1.074881 10 H 2.480331 3.098796 4.009595 3.441339 2.243767 11 H 3.496119 3.882190 4.330094 2.953118 2.193320 12 H 1.074035 2.124495 2.704367 4.059831 3.574679 13 H 3.441339 2.243767 1.079450 2.480331 3.098796 14 H 2.953118 2.193320 1.087494 3.496119 3.882190 15 H 4.059831 3.574679 3.038081 1.074035 2.124495 16 H 4.443896 3.481751 2.969922 1.072372 2.122672 6 7 8 9 10 6 C 0.000000 7 H 2.969922 0.000000 8 H 3.071070 2.399120 0.000000 9 H 2.107663 3.448478 2.017066 0.000000 10 H 1.079450 2.427252 3.222285 2.618258 0.000000 11 H 1.087494 3.800544 4.155566 3.032710 1.595109 12 H 3.038081 1.828680 3.041901 3.983413 2.952365 13 H 4.009595 4.346735 2.618258 3.222285 4.711932 14 H 4.330094 3.942841 3.032710 4.155566 4.838638 15 H 2.704367 4.903381 3.983413 3.041901 3.766188 16 H 3.380486 5.176201 3.448478 2.399120 4.346735 11 12 13 14 15 11 H 0.000000 12 H 3.665305 0.000000 13 H 4.838638 3.766188 0.000000 14 H 5.104978 2.903288 1.595109 0.000000 15 H 2.903288 4.160480 2.952365 3.665305 0.000000 16 H 3.942841 4.903381 2.427252 3.800544 1.828680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359046 1.247158 -0.167646 2 6 0 1.270936 0.022528 0.433238 3 6 0 1.270936 -1.173720 -0.235322 4 6 0 -1.359046 -1.247158 -0.167646 5 6 0 -1.270936 -0.022528 0.433238 6 6 0 -1.270936 1.173720 -0.235322 7 1 0 1.460402 2.136701 0.422628 8 1 0 1.008118 0.028922 1.475474 9 1 0 -1.008118 -0.028922 1.475474 10 1 0 -0.936876 2.161675 0.043173 11 1 0 -2.045409 1.526925 -0.912139 12 1 0 1.602223 1.326755 -1.210757 13 1 0 0.936876 -2.161675 0.043173 14 1 0 2.045409 -1.526925 -0.912139 15 1 0 -1.602223 -1.326755 -1.210757 16 1 0 -1.460402 -2.136701 0.422628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944427 3.1547514 2.0982212 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.7100041384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.468444323 A.U. after 11 cycles Convg = 0.5954D-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 0.011227774 0.008502400 0.000947869 2 6 -0.002471407 0.012934787 -0.003033401 3 6 0.035334650 0.031527105 0.034323673 4 6 0.000128969 -0.012273583 -0.006970990 5 6 -0.004941675 -0.010473158 0.006964976 6 6 -0.025759958 -0.034706530 -0.039401671 7 1 -0.000211944 -0.006333308 0.001665609 8 1 0.001747054 -0.002088166 0.000735044 9 1 0.001200211 0.001109481 -0.002298145 10 1 -0.027139827 0.020600059 0.026936637 11 1 0.046082835 0.014393050 0.010289974 12 1 -0.000191363 -0.000927113 0.000302105 13 1 -0.042231124 0.002435641 0.009854686 14 1 0.005436933 -0.031500987 -0.037613810 15 1 0.000128521 0.000947981 -0.000268776 16 1 0.001660352 0.005852341 -0.002433781 ------------------------------------------------------------------- Cartesian Forces: Max 0.046082835 RMS 0.018458892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018953105 RMS 0.008366593 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 12 13 14 Eigenvalues --- -0.29519 -0.04385 -0.03118 -0.02649 -0.02553 Eigenvalues --- -0.00628 0.00255 0.00652 0.01719 0.01973 Eigenvalues --- 0.02342 0.02370 0.03018 0.03556 0.03645 Eigenvalues --- 0.03966 0.04011 0.05994 0.06024 0.06737 Eigenvalues --- 0.08940 0.09634 0.10485 0.10934 0.13185 Eigenvalues --- 0.13935 0.15082 0.25068 0.31474 0.31870 Eigenvalues --- 0.33413 0.34002 0.35464 0.38115 0.38190 Eigenvalues --- 0.38447 0.38662 0.39204 0.40183 0.40212 Eigenvalues --- 0.46754 0.690261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23894 -0.00493 -0.00168 -0.26829 -0.04809 R6 R7 R8 R9 R10 1 0.36635 -0.02892 0.01573 -0.23894 0.00168 R11 R12 R13 R14 R15 1 0.00493 0.26829 0.04809 0.02892 -0.01573 R16 A1 A2 A3 A4 1 -0.36635 0.01715 -0.02811 -0.00118 0.05505 A5 A6 A7 A8 A9 1 -0.02106 -0.03536 -0.16150 0.03096 -0.01128 A10 A11 A12 A13 A14 1 0.03097 0.18129 0.00723 0.01628 -0.16541 A15 A16 A17 A18 A19 1 0.10703 0.02811 -0.01715 0.00118 -0.05505 A20 A21 A22 A23 A24 1 0.02106 0.03536 -0.03096 0.01128 -0.00723 A25 A26 A27 A28 A29 1 -0.01628 -0.10703 0.16541 0.16150 -0.03097 A30 D1 D2 D3 D4 1 -0.18129 0.05046 0.06334 0.00283 0.01571 D5 D6 D7 D8 D9 1 -0.10262 0.03082 -0.03622 -0.11395 0.01948 D10 D11 D12 D13 D14 1 -0.04756 -0.07207 -0.04522 -0.05510 0.03334 D15 D16 D17 D18 D19 1 0.06019 0.05031 -0.03516 -0.00831 -0.01819 D20 D21 D22 D23 D24 1 -0.18443 -0.19731 -0.00283 -0.01571 -0.05046 D25 D26 D27 D28 D29 1 -0.06334 -0.03082 0.03622 -0.01948 0.04756 D30 D31 D32 D33 D34 1 0.18443 0.19731 0.07207 -0.03334 0.03516 D35 D36 D37 D38 D39 1 0.05510 -0.05031 0.01819 0.04522 -0.06019 D40 D41 D42 1 0.00831 0.10262 0.11395 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00689 0.23894 0.00000 -0.29519 2 R2 0.00207 -0.00493 0.00000 -0.04385 3 R3 0.00172 -0.00168 -0.02616 -0.03118 4 R4 -0.05600 -0.26829 0.00000 -0.02649 5 R5 0.00000 -0.04809 -0.01327 -0.02553 6 R6 0.25275 0.36635 0.00000 -0.00628 7 R7 -0.00194 -0.02892 0.02892 0.00255 8 R8 -0.00185 0.01573 0.00000 0.00652 9 R9 -0.00689 -0.23894 0.01740 0.01719 10 R10 -0.00172 0.00168 0.00000 0.01973 11 R11 -0.00207 0.00493 -0.02295 0.02342 12 R12 0.05600 0.26829 0.00000 0.02370 13 R13 0.00000 0.04809 -0.02750 0.03018 14 R14 0.00194 0.02892 0.00000 0.03556 15 R15 0.00185 -0.01573 0.02550 0.03645 16 R16 -0.25275 -0.36635 0.00000 0.03966 17 A1 -0.01402 0.01715 -0.01416 0.04011 18 A2 -0.00071 -0.02811 0.00000 0.05994 19 A3 -0.00806 -0.00118 -0.00546 0.06024 20 A4 0.00258 0.05505 -0.03150 0.06737 21 A5 -0.01170 -0.02106 0.00000 0.08940 22 A6 0.00756 -0.03536 -0.02694 0.09634 23 A7 -0.04902 -0.16150 0.00000 0.10485 24 A8 -0.09500 0.03096 -0.01416 0.10934 25 A9 -0.00014 -0.01128 0.00158 0.13185 26 A10 0.17886 0.03097 0.00000 0.13935 27 A11 -0.05754 0.18129 -0.00038 0.15082 28 A12 0.06348 0.00723 0.00000 0.25068 29 A13 -0.04851 0.01628 0.00307 0.31474 30 A14 -0.01351 -0.16541 0.00000 0.31870 31 A15 -0.01540 0.10703 0.00000 0.33413 32 A16 0.00071 0.02811 0.00066 0.34002 33 A17 0.01402 -0.01715 -0.00216 0.35464 34 A18 0.00806 0.00118 0.00000 0.38115 35 A19 -0.00258 -0.05505 -0.00029 0.38190 36 A20 0.01170 0.02106 0.00000 0.38447 37 A21 -0.00756 0.03536 -0.00041 0.38662 38 A22 0.09500 -0.03096 0.00000 0.39204 39 A23 0.00014 0.01128 0.00000 0.40183 40 A24 -0.06348 -0.00723 0.00286 0.40212 41 A25 0.04851 -0.01628 -0.00221 0.46754 42 A26 0.01540 -0.10703 -0.00695 0.69026 43 A27 0.01351 0.16541 0.000001000.00000 44 A28 0.04902 0.16150 0.000001000.00000 45 A29 -0.17886 -0.03097 0.000001000.00000 46 A30 0.05754 -0.18129 0.000001000.00000 47 D1 0.08294 0.05046 0.000001000.00000 48 D2 0.09142 0.06334 0.000001000.00000 49 D3 -0.00751 0.00283 0.000001000.00000 50 D4 0.00096 0.01571 0.000001000.00000 51 D5 0.01483 -0.10262 0.000001000.00000 52 D6 -0.23259 0.03082 0.000001000.00000 53 D7 -0.17825 -0.03622 0.000001000.00000 54 D8 0.00412 -0.11395 0.000001000.00000 55 D9 -0.24331 0.01948 0.000001000.00000 56 D10 -0.18896 -0.04756 0.000001000.00000 57 D11 -0.00842 -0.07207 0.000001000.00000 58 D12 -0.01755 -0.04522 0.000001000.00000 59 D13 -0.01752 -0.05510 0.000001000.00000 60 D14 -0.15294 0.03334 0.000001000.00000 61 D15 -0.16207 0.06019 0.000001000.00000 62 D16 -0.16205 0.05031 0.000001000.00000 63 D17 0.19101 -0.03516 0.000001000.00000 64 D18 0.18187 -0.00831 0.000001000.00000 65 D19 0.18190 -0.01819 0.000001000.00000 66 D20 -0.03655 -0.18443 0.000001000.00000 67 D21 -0.04502 -0.19731 0.000001000.00000 68 D22 0.00751 -0.00283 0.000001000.00000 69 D23 -0.00096 -0.01571 0.000001000.00000 70 D24 -0.08294 -0.05046 0.000001000.00000 71 D25 -0.09142 -0.06334 0.000001000.00000 72 D26 0.23259 -0.03082 0.000001000.00000 73 D27 0.17825 0.03622 0.000001000.00000 74 D28 0.24331 -0.01948 0.000001000.00000 75 D29 0.18896 0.04756 0.000001000.00000 76 D30 0.03655 0.18443 0.000001000.00000 77 D31 0.04502 0.19731 0.000001000.00000 78 D32 0.00842 0.07207 0.000001000.00000 79 D33 0.15294 -0.03334 0.000001000.00000 80 D34 -0.19101 0.03516 0.000001000.00000 81 D35 0.01752 0.05510 0.000001000.00000 82 D36 0.16205 -0.05031 0.000001000.00000 83 D37 -0.18190 0.01819 0.000001000.00000 84 D38 0.01755 0.04522 0.000001000.00000 85 D39 0.16207 -0.06019 0.000001000.00000 86 D40 -0.18187 0.00831 0.000001000.00000 87 D41 -0.01483 0.10262 0.000001000.00000 88 D42 -0.00412 0.11395 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-7.03802537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03609502 RMS(Int)= 0.00188397 Iteration 2 RMS(Cart)= 0.00143756 RMS(Int)= 0.00115462 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00115462 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58316 -0.00159 0.00000 0.00423 0.00448 2.58764 R2 2.02649 -0.00021 0.00000 -0.00021 -0.00021 2.02628 R3 2.02963 -0.00024 0.00000 -0.00022 -0.00022 2.02941 R4 2.58967 -0.00020 0.00000 -0.00547 -0.00574 2.58393 R5 2.03123 -0.00118 0.00000 0.00256 0.00256 2.03379 R6 4.97353 0.00471 0.00000 -0.02791 -0.02790 4.94563 R7 2.03986 -0.00058 0.00000 -0.00022 -0.00022 2.03965 R8 2.05507 -0.00105 0.00000 -0.00350 -0.00350 2.05156 R9 2.58316 -0.00159 0.00000 0.00423 0.00448 2.58764 R10 2.02963 -0.00024 0.00000 -0.00022 -0.00022 2.02941 R11 2.02649 -0.00021 0.00000 -0.00021 -0.00021 2.02628 R12 2.58967 -0.00020 0.00000 -0.00547 -0.00574 2.58393 R13 2.03123 -0.00118 0.00000 0.00256 0.00256 2.03379 R14 2.03986 -0.00058 0.00000 -0.00022 -0.00022 2.03965 R15 2.05507 -0.00105 0.00000 -0.00350 -0.00350 2.05156 R16 4.97353 0.00471 0.00000 -0.02791 -0.02790 4.94563 A1 2.10282 0.00037 0.00000 -0.00323 -0.00356 2.09926 A2 2.10356 -0.00077 0.00000 0.00235 0.00261 2.10617 A3 2.03948 0.00094 0.00000 0.00096 0.00094 2.04043 A4 2.17437 0.00251 0.00000 0.00395 0.00398 2.17834 A5 2.02268 0.00034 0.00000 -0.00235 -0.00231 2.02037 A6 2.06944 -0.00338 0.00000 -0.00330 -0.00339 2.06605 A7 1.58261 0.00114 0.00000 0.01386 0.01316 1.59577 A8 2.30914 -0.01823 0.00000 -0.03279 -0.03365 2.27549 A9 2.19832 0.00302 0.00000 0.01467 0.01191 2.21023 A10 1.22237 -0.00031 0.00000 0.02611 0.02927 1.25164 A11 2.37257 -0.01224 0.00000 -0.07370 -0.07424 2.29833 A12 1.65460 0.01627 0.00000 0.02705 0.03094 1.68554 A13 1.49261 0.00730 0.00000 0.02145 0.02235 1.51496 A14 1.77557 -0.00692 0.00000 -0.02047 -0.02103 1.75454 A15 1.70293 -0.00233 0.00000 -0.00161 -0.00172 1.70121 A16 2.10356 -0.00077 0.00000 0.00235 0.00261 2.10617 A17 2.10282 0.00037 0.00000 -0.00323 -0.00356 2.09926 A18 2.03948 0.00094 0.00000 0.00096 0.00094 2.04043 A19 2.17437 0.00251 0.00000 0.00395 0.00398 2.17834 A20 2.02268 0.00034 0.00000 -0.00235 -0.00231 2.02037 A21 2.06944 -0.00338 0.00000 -0.00330 -0.00339 2.06605 A22 2.30914 -0.01823 0.00000 -0.03279 -0.03365 2.27549 A23 2.19832 0.00302 0.00000 0.01467 0.01191 2.21023 A24 1.65460 0.01627 0.00000 0.02705 0.03094 1.68554 A25 1.49261 0.00730 0.00000 0.02145 0.02235 1.51496 A26 1.70293 -0.00233 0.00000 -0.00161 -0.00172 1.70121 A27 1.77557 -0.00692 0.00000 -0.02047 -0.02103 1.75454 A28 1.58261 0.00114 0.00000 0.01386 0.01316 1.59577 A29 1.22237 -0.00031 0.00000 0.02611 0.02927 1.25164 A30 2.37257 -0.01224 0.00000 -0.07370 -0.07424 2.29833 D1 -3.02510 -0.00628 0.00000 -0.01278 -0.01270 -3.03780 D2 0.31535 -0.00270 0.00000 -0.00233 -0.00233 0.31302 D3 -0.18271 -0.00404 0.00000 -0.01235 -0.01255 -0.19526 D4 -3.12545 -0.00047 0.00000 -0.00189 -0.00218 -3.12763 D5 -1.68524 0.00821 0.00000 0.04197 0.04252 -1.64272 D6 -2.78823 -0.00065 0.00000 -0.02391 -0.02382 -2.81206 D7 0.99702 -0.00913 0.00000 -0.05595 -0.05749 0.93952 D8 1.25259 0.00495 0.00000 0.03138 0.03204 1.28463 D9 0.14959 -0.00390 0.00000 -0.03449 -0.03430 0.11529 D10 -2.34835 -0.01238 0.00000 -0.06653 -0.06797 -2.41632 D11 0.05117 0.00313 0.00000 -0.00970 -0.00931 0.04186 D12 2.15027 0.00355 0.00000 -0.00374 -0.00322 2.14704 D13 -2.04657 0.00194 0.00000 -0.00878 -0.00826 -2.05484 D14 2.41410 -0.01776 0.00000 -0.06261 -0.06154 2.35255 D15 -1.76999 -0.01734 0.00000 -0.05666 -0.05546 -1.82544 D16 0.31636 -0.01895 0.00000 -0.06169 -0.06050 0.25586 D17 -2.54817 0.01530 0.00000 0.05728 0.05513 -2.49304 D18 -0.44907 0.01572 0.00000 0.06323 0.06122 -0.38785 D19 1.63727 0.01411 0.00000 0.05820 0.05618 1.69345 D20 1.57985 -0.00783 0.00000 -0.02348 -0.02373 1.55612 D21 -1.36289 -0.00425 0.00000 -0.01303 -0.01336 -1.37624 D22 -0.18271 -0.00404 0.00000 -0.01235 -0.01255 -0.19526 D23 -3.12545 -0.00047 0.00000 -0.00189 -0.00218 -3.12763 D24 -3.02510 -0.00628 0.00000 -0.01278 -0.01270 -3.03780 D25 0.31535 -0.00270 0.00000 -0.00233 -0.00233 0.31302 D26 -2.78823 -0.00065 0.00000 -0.02391 -0.02382 -2.81206 D27 0.99702 -0.00913 0.00000 -0.05595 -0.05749 0.93952 D28 0.14959 -0.00390 0.00000 -0.03449 -0.03430 0.11529 D29 -2.34835 -0.01238 0.00000 -0.06653 -0.06797 -2.41632 D30 1.57985 -0.00783 0.00000 -0.02348 -0.02373 1.55612 D31 -1.36289 -0.00425 0.00000 -0.01303 -0.01336 -1.37624 D32 0.05117 0.00313 0.00000 -0.00970 -0.00931 0.04186 D33 2.41410 -0.01776 0.00000 -0.06261 -0.06154 2.35255 D34 -2.54817 0.01530 0.00000 0.05728 0.05513 -2.49304 D35 -2.04657 0.00194 0.00000 -0.00878 -0.00826 -2.05484 D36 0.31636 -0.01895 0.00000 -0.06169 -0.06050 0.25586 D37 1.63727 0.01411 0.00000 0.05820 0.05618 1.69345 D38 2.15027 0.00355 0.00000 -0.00374 -0.00322 2.14704 D39 -1.76999 -0.01734 0.00000 -0.05666 -0.05546 -1.82544 D40 -0.44907 0.01572 0.00000 0.06323 0.06122 -0.38785 D41 -1.68524 0.00821 0.00000 0.04197 0.04252 -1.64272 D42 1.25259 0.00495 0.00000 0.03138 0.03204 1.28463 Item Value Threshold Converged? Maximum Force 0.018953 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.133402 0.001800 NO RMS Displacement 0.036407 0.001200 NO Predicted change in Energy=-2.091626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097535 -0.311595 0.014789 2 6 0 0.029759 0.236985 1.262943 3 6 0 1.218685 0.455522 1.901975 4 6 0 1.051074 -1.844118 3.140060 5 6 0 -0.106495 -2.050580 2.438318 6 6 0 -0.178040 -2.640160 1.206676 7 1 0 -1.058768 -0.363401 -0.457533 8 1 0 -0.879777 0.320208 1.832244 9 1 0 -0.977862 -1.542426 2.813531 10 1 0 -0.959763 -2.613196 0.462937 11 1 0 0.225773 -3.608465 0.927510 12 1 0 0.761615 -0.443581 -0.615878 13 1 0 1.430926 0.617663 2.947742 14 1 0 2.070183 1.006981 1.515378 15 1 0 1.970459 -2.302722 2.827469 16 1 0 1.015529 -1.461317 4.141029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369319 0.000000 3 C 2.425361 1.367357 0.000000 4 C 3.665412 2.982891 2.617115 0.000000 5 C 2.982891 2.575466 2.885188 1.369319 0.000000 6 C 2.617115 2.885188 3.466630 2.425361 1.367357 7 H 1.072259 2.122591 3.380045 4.425678 3.484157 8 H 2.077070 1.076237 2.103977 3.181647 2.566306 9 H 3.181647 2.566306 3.106051 2.077070 1.076237 10 H 2.498327 3.121329 4.029081 3.435394 2.224125 11 H 3.436122 3.865026 4.295514 2.947781 2.195438 12 H 1.073918 2.128087 2.712357 4.018999 3.558676 13 H 3.435394 2.224125 1.079336 2.498327 3.121329 14 H 2.947781 2.195438 1.085640 3.436122 3.865026 15 H 4.018999 3.558676 3.004932 1.073918 2.128087 16 H 4.425678 3.484157 2.954472 1.072259 2.122591 6 7 8 9 10 6 C 0.000000 7 H 2.954472 0.000000 8 H 3.106051 2.396338 0.000000 9 H 2.103977 3.478003 2.107594 0.000000 10 H 1.079336 2.432826 3.238249 2.583054 0.000000 11 H 1.085640 3.754841 4.180342 3.045378 1.616133 12 H 3.004932 1.829014 3.044806 3.999261 2.972240 13 H 4.029081 4.330931 2.583054 3.238249 4.725261 14 H 4.295514 3.944700 3.045378 4.180342 4.836722 15 H 2.712357 4.871183 3.999261 3.044806 3.778042 16 H 3.380045 5.162838 3.478003 2.396338 4.330931 11 12 13 14 15 11 H 0.000000 12 H 3.561694 0.000000 13 H 4.836722 3.778042 0.000000 14 H 5.004975 2.891147 1.616133 0.000000 15 H 2.891147 4.095650 2.972240 3.561694 0.000000 16 H 3.944700 4.871183 2.432826 3.754841 1.829014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327394 1.263660 -0.175109 2 6 0 1.287195 0.037223 0.432566 3 6 0 1.287195 -1.160823 -0.226486 4 6 0 -1.327394 -1.263660 -0.175109 5 6 0 -1.287195 -0.037223 0.432566 6 6 0 -1.287195 1.160823 -0.226486 7 1 0 1.420339 2.155542 0.412809 8 1 0 1.052913 0.043156 1.482977 9 1 0 -1.052913 -0.043156 1.482977 10 1 0 -0.993464 2.143607 0.109405 11 1 0 -2.008390 1.492921 -0.966893 12 1 0 1.541070 1.348589 -1.224123 13 1 0 0.993464 -2.143607 0.109405 14 1 0 2.008390 -1.492921 -0.966893 15 1 0 -1.541070 -1.348589 -1.224123 16 1 0 -1.420339 -2.155542 0.412809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4741547 3.1609995 2.1012635 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.6295731078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.489004506 A.U. after 11 cycles Convg = 0.5068D-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 0.010373505 0.005298464 0.002925790 2 6 -0.003529821 0.010724017 -0.005258252 3 6 0.033180786 0.026340741 0.036155325 4 6 -0.000223126 -0.008669055 -0.008309108 5 6 -0.002653449 -0.008670766 0.008537588 6 6 -0.025622672 -0.028850529 -0.040163818 7 1 -0.000124423 -0.005649849 0.001245400 8 1 0.002170118 -0.002398196 0.001225935 9 1 0.001158978 0.001292718 -0.002991542 10 1 -0.023596389 0.015635791 0.026580038 11 1 0.041675661 0.016157932 0.008873165 12 1 -0.000206706 -0.000638171 0.000283717 13 1 -0.038040679 0.004831753 0.006109571 14 1 0.003747552 -0.031241414 -0.032963654 15 1 -0.000002073 0.000707499 -0.000172989 16 1 0.001692738 0.005129066 -0.002077166 ------------------------------------------------------------------- Cartesian Forces: Max 0.041675661 RMS 0.017116979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017010909 RMS 0.007755433 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 13 14 15 Eigenvalues --- -0.29499 -0.04195 -0.02980 -0.02577 -0.01417 Eigenvalues --- -0.00660 0.00237 0.00649 0.01588 0.01971 Eigenvalues --- 0.02235 0.02364 0.02926 0.03551 0.03560 Eigenvalues --- 0.03989 0.03991 0.05991 0.06037 0.06813 Eigenvalues --- 0.08892 0.09763 0.10400 0.10804 0.13086 Eigenvalues --- 0.13792 0.14947 0.25043 0.31506 0.31863 Eigenvalues --- 0.33413 0.34064 0.35465 0.38115 0.38189 Eigenvalues --- 0.38454 0.38663 0.39233 0.40137 0.40202 Eigenvalues --- 0.46748 0.689731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24087 -0.00497 -0.00172 -0.26844 -0.04827 R6 R7 R8 R9 R10 1 0.37104 -0.02860 0.01567 -0.24087 0.00172 R11 R12 R13 R14 R15 1 0.00497 0.26844 0.04827 0.02860 -0.01567 R16 A1 A2 A3 A4 1 -0.37104 0.01733 -0.02787 -0.00147 0.06017 A5 A6 A7 A8 A9 1 -0.02310 -0.03826 -0.16254 0.03667 -0.00756 A10 A11 A12 A13 A14 1 0.02118 0.17357 -0.00065 0.01795 -0.16506 A15 A16 A17 A18 A19 1 0.10594 0.02787 -0.01733 0.00147 -0.06017 A20 A21 A22 A23 A24 1 0.02310 0.03826 -0.03667 0.00756 0.00065 A25 A26 A27 A28 A29 1 -0.01795 -0.10594 0.16506 0.16254 -0.02118 A30 D1 D2 D3 D4 1 -0.17357 0.05017 0.06235 0.00303 0.01522 D5 D6 D7 D8 D9 1 -0.10252 0.02947 -0.04162 -0.11294 0.01905 D10 D11 D12 D13 D14 1 -0.05203 -0.07082 -0.04660 -0.05670 0.03237 D15 D16 D17 D18 D19 1 0.05659 0.04649 -0.02716 -0.00294 -0.01305 D20 D21 D22 D23 D24 1 -0.18306 -0.19524 -0.00303 -0.01522 -0.05017 D25 D26 D27 D28 D29 1 -0.06235 -0.02947 0.04162 -0.01905 0.05203 D30 D31 D32 D33 D34 1 0.18306 0.19524 0.07082 -0.03237 0.02716 D35 D36 D37 D38 D39 1 0.05670 -0.04649 0.01305 0.04660 -0.05659 D40 D41 D42 1 0.00294 0.10252 0.11294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00982 0.24087 0.00000 -0.29499 2 R2 0.00209 -0.00497 0.00000 -0.04195 3 R3 0.00174 -0.00172 -0.01893 -0.02980 4 R4 -0.05510 -0.26844 0.00000 -0.02577 5 R5 0.00000 -0.04827 -0.01849 -0.01417 6 R6 0.25827 0.37104 0.00000 -0.00660 7 R7 -0.00196 -0.02860 0.03713 0.00237 8 R8 -0.00187 0.01567 0.00000 0.00649 9 R9 -0.00982 -0.24087 0.02110 0.01588 10 R10 -0.00174 0.00172 0.00000 0.01971 11 R11 -0.00209 0.00497 -0.02092 0.02235 12 R12 0.05510 0.26844 0.00000 0.02364 13 R13 0.00000 0.04827 -0.02265 0.02926 14 R14 0.00196 0.02860 0.01667 0.03551 15 R15 0.00187 -0.01567 0.00000 0.03560 16 R16 -0.25827 -0.37104 -0.01168 0.03989 17 A1 -0.01474 0.01733 0.00000 0.03991 18 A2 -0.00038 -0.02787 0.00000 0.05991 19 A3 -0.00792 -0.00147 -0.00366 0.06037 20 A4 0.00307 0.06017 -0.02616 0.06813 21 A5 -0.01212 -0.02310 0.00000 0.08892 22 A6 0.00752 -0.03826 -0.02421 0.09763 23 A7 -0.05090 -0.16254 0.00000 0.10400 24 A8 -0.09882 0.03667 -0.00917 0.10804 25 A9 -0.01359 -0.00756 0.00069 0.13086 26 A10 0.19177 0.02118 0.00000 0.13792 27 A11 -0.06259 0.17357 0.00008 0.14947 28 A12 0.08349 -0.00065 0.00000 0.25043 29 A13 -0.04857 0.01795 0.00197 0.31506 30 A14 -0.01395 -0.16506 0.00000 0.31863 31 A15 -0.01579 0.10594 0.00000 0.33413 32 A16 0.00038 0.02787 0.00002 0.34064 33 A17 0.01474 -0.01733 -0.00184 0.35465 34 A18 0.00792 0.00147 0.00000 0.38115 35 A19 -0.00307 -0.06017 -0.00026 0.38189 36 A20 0.01212 0.02310 0.00000 0.38454 37 A21 -0.00752 0.03826 -0.00037 0.38663 38 A22 0.09882 -0.03667 0.00000 0.39233 39 A23 0.01359 0.00756 0.00000 0.40137 40 A24 -0.08349 0.00065 0.00192 0.40202 41 A25 0.04857 -0.01795 -0.00137 0.46748 42 A26 0.01579 -0.10594 -0.00481 0.68973 43 A27 0.01395 0.16506 0.000001000.00000 44 A28 0.05090 0.16254 0.000001000.00000 45 A29 -0.19177 -0.02118 0.000001000.00000 46 A30 0.06259 -0.17357 0.000001000.00000 47 D1 0.08413 0.05017 0.000001000.00000 48 D2 0.09199 0.06235 0.000001000.00000 49 D3 -0.00721 0.00303 0.000001000.00000 50 D4 0.00066 0.01522 0.000001000.00000 51 D5 0.01440 -0.10252 0.000001000.00000 52 D6 -0.23185 0.02947 0.000001000.00000 53 D7 -0.18556 -0.04162 0.000001000.00000 54 D8 0.00419 -0.11294 0.000001000.00000 55 D9 -0.24206 0.01905 0.000001000.00000 56 D10 -0.19577 -0.05203 0.000001000.00000 57 D11 -0.00773 -0.07082 0.000001000.00000 58 D12 -0.01685 -0.04660 0.000001000.00000 59 D13 -0.01662 -0.05670 0.000001000.00000 60 D14 -0.14486 0.03237 0.000001000.00000 61 D15 -0.15399 0.05659 0.000001000.00000 62 D16 -0.15375 0.04649 0.000001000.00000 63 D17 0.18227 -0.02716 0.000001000.00000 64 D18 0.17314 -0.00294 0.000001000.00000 65 D19 0.17337 -0.01305 0.000001000.00000 66 D20 -0.03780 -0.18306 0.000001000.00000 67 D21 -0.04566 -0.19524 0.000001000.00000 68 D22 0.00721 -0.00303 0.000001000.00000 69 D23 -0.00066 -0.01522 0.000001000.00000 70 D24 -0.08413 -0.05017 0.000001000.00000 71 D25 -0.09199 -0.06235 0.000001000.00000 72 D26 0.23185 -0.02947 0.000001000.00000 73 D27 0.18556 0.04162 0.000001000.00000 74 D28 0.24206 -0.01905 0.000001000.00000 75 D29 0.19577 0.05203 0.000001000.00000 76 D30 0.03780 0.18306 0.000001000.00000 77 D31 0.04566 0.19524 0.000001000.00000 78 D32 0.00773 0.07082 0.000001000.00000 79 D33 0.14486 -0.03237 0.000001000.00000 80 D34 -0.18227 0.02716 0.000001000.00000 81 D35 0.01662 0.05670 0.000001000.00000 82 D36 0.15375 -0.04649 0.000001000.00000 83 D37 -0.17337 0.01305 0.000001000.00000 84 D38 0.01685 0.04660 0.000001000.00000 85 D39 0.15399 -0.05659 0.000001000.00000 86 D40 -0.17314 0.00294 0.000001000.00000 87 D41 -0.01440 0.10252 0.000001000.00000 88 D42 -0.00419 0.11294 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-6.58924163D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03932398 RMS(Int)= 0.00182584 Iteration 2 RMS(Cart)= 0.00146809 RMS(Int)= 0.00100021 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00100020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58764 -0.00167 0.00000 0.00132 0.00144 2.58908 R2 2.02628 -0.00016 0.00000 -0.00043 -0.00043 2.02585 R3 2.02941 -0.00025 0.00000 -0.00037 -0.00037 2.02904 R4 2.58393 0.00083 0.00000 0.00095 0.00083 2.58476 R5 2.03379 -0.00137 0.00000 0.00004 0.00004 2.03383 R6 4.94563 0.00099 0.00000 -0.04329 -0.04329 4.90234 R7 2.03965 -0.00083 0.00000 -0.00151 -0.00151 2.03814 R8 2.05156 -0.00119 0.00000 -0.00305 -0.00305 2.04851 R9 2.58764 -0.00167 0.00000 0.00132 0.00144 2.58908 R10 2.02941 -0.00025 0.00000 -0.00037 -0.00037 2.02904 R11 2.02628 -0.00016 0.00000 -0.00043 -0.00043 2.02585 R12 2.58393 0.00083 0.00000 0.00095 0.00083 2.58476 R13 2.03379 -0.00137 0.00000 0.00004 0.00004 2.03383 R14 2.03965 -0.00083 0.00000 -0.00151 -0.00151 2.03814 R15 2.05156 -0.00119 0.00000 -0.00305 -0.00305 2.04851 R16 4.94563 0.00099 0.00000 -0.04329 -0.04329 4.90234 A1 2.09926 0.00032 0.00000 0.00345 0.00325 2.10252 A2 2.10617 -0.00065 0.00000 -0.00495 -0.00468 2.10149 A3 2.04043 0.00072 0.00000 0.00115 0.00101 2.04143 A4 2.17834 0.00139 0.00000 -0.01008 -0.01010 2.16824 A5 2.02037 0.00148 0.00000 0.01810 0.01804 2.03842 A6 2.06605 -0.00337 0.00000 -0.01149 -0.01155 2.05449 A7 1.59577 0.00093 0.00000 0.00987 0.00963 1.60539 A8 2.27549 -0.01544 0.00000 -0.03151 -0.03246 2.24303 A9 2.21023 0.00182 0.00000 0.00649 0.00394 2.21416 A10 1.25164 0.00302 0.00000 0.03657 0.03899 1.29063 A11 2.29833 -0.01266 0.00000 -0.06783 -0.06862 2.22971 A12 1.68554 0.01506 0.00000 0.03187 0.03541 1.72095 A13 1.51496 0.00724 0.00000 0.03452 0.03540 1.55035 A14 1.75454 -0.00659 0.00000 -0.02692 -0.02727 1.72727 A15 1.70121 -0.00209 0.00000 -0.00677 -0.00719 1.69402 A16 2.10617 -0.00065 0.00000 -0.00495 -0.00468 2.10149 A17 2.09926 0.00032 0.00000 0.00345 0.00325 2.10252 A18 2.04043 0.00072 0.00000 0.00115 0.00101 2.04143 A19 2.17834 0.00139 0.00000 -0.01008 -0.01010 2.16824 A20 2.02037 0.00148 0.00000 0.01810 0.01804 2.03842 A21 2.06605 -0.00337 0.00000 -0.01149 -0.01155 2.05449 A22 2.27549 -0.01544 0.00000 -0.03151 -0.03246 2.24303 A23 2.21023 0.00182 0.00000 0.00649 0.00394 2.21416 A24 1.68554 0.01506 0.00000 0.03187 0.03541 1.72095 A25 1.51496 0.00724 0.00000 0.03452 0.03540 1.55035 A26 1.70121 -0.00209 0.00000 -0.00677 -0.00719 1.69402 A27 1.75454 -0.00659 0.00000 -0.02692 -0.02727 1.72727 A28 1.59577 0.00093 0.00000 0.00987 0.00963 1.60539 A29 1.25164 0.00302 0.00000 0.03657 0.03899 1.29063 A30 2.29833 -0.01266 0.00000 -0.06783 -0.06862 2.22971 D1 -3.03780 -0.00555 0.00000 -0.02254 -0.02238 -3.06019 D2 0.31302 -0.00231 0.00000 -0.00202 -0.00185 0.31116 D3 -0.19526 -0.00394 0.00000 -0.02369 -0.02384 -0.21910 D4 -3.12763 -0.00069 0.00000 -0.00317 -0.00331 -3.13094 D5 -1.64272 0.00836 0.00000 0.05056 0.05069 -1.59202 D6 -2.81206 -0.00174 0.00000 -0.01850 -0.01862 -2.83067 D7 0.93952 -0.01026 0.00000 -0.04621 -0.04724 0.89228 D8 1.28463 0.00559 0.00000 0.03278 0.03324 1.31787 D9 0.11529 -0.00451 0.00000 -0.03628 -0.03607 0.07922 D10 -2.41632 -0.01303 0.00000 -0.06399 -0.06469 -2.48101 D11 0.04186 0.00213 0.00000 -0.00140 -0.00097 0.04089 D12 2.14704 0.00249 0.00000 -0.00135 -0.00102 2.14602 D13 -2.05484 0.00097 0.00000 -0.00892 -0.00847 -2.06331 D14 2.35255 -0.01585 0.00000 -0.04963 -0.04841 2.30415 D15 -1.82544 -0.01549 0.00000 -0.04958 -0.04846 -1.87390 D16 0.25586 -0.01701 0.00000 -0.05716 -0.05591 0.19995 D17 -2.49304 0.01401 0.00000 0.06060 0.05885 -2.43419 D18 -0.38785 0.01437 0.00000 0.06066 0.05879 -0.32906 D19 1.69345 0.01285 0.00000 0.05308 0.05135 1.74480 D20 1.55612 -0.00735 0.00000 -0.03482 -0.03489 1.52123 D21 -1.37624 -0.00410 0.00000 -0.01430 -0.01436 -1.39061 D22 -0.19526 -0.00394 0.00000 -0.02369 -0.02384 -0.21910 D23 -3.12763 -0.00069 0.00000 -0.00317 -0.00331 -3.13094 D24 -3.03780 -0.00555 0.00000 -0.02254 -0.02238 -3.06019 D25 0.31302 -0.00231 0.00000 -0.00202 -0.00185 0.31116 D26 -2.81206 -0.00174 0.00000 -0.01850 -0.01862 -2.83067 D27 0.93952 -0.01026 0.00000 -0.04621 -0.04724 0.89228 D28 0.11529 -0.00451 0.00000 -0.03628 -0.03607 0.07922 D29 -2.41632 -0.01303 0.00000 -0.06399 -0.06469 -2.48101 D30 1.55612 -0.00735 0.00000 -0.03482 -0.03489 1.52123 D31 -1.37624 -0.00410 0.00000 -0.01430 -0.01436 -1.39061 D32 0.04186 0.00213 0.00000 -0.00140 -0.00097 0.04089 D33 2.35255 -0.01585 0.00000 -0.04963 -0.04841 2.30415 D34 -2.49304 0.01401 0.00000 0.06060 0.05885 -2.43419 D35 -2.05484 0.00097 0.00000 -0.00892 -0.00847 -2.06331 D36 0.25586 -0.01701 0.00000 -0.05716 -0.05591 0.19995 D37 1.69345 0.01285 0.00000 0.05308 0.05135 1.74480 D38 2.14704 0.00249 0.00000 -0.00135 -0.00102 2.14602 D39 -1.82544 -0.01549 0.00000 -0.04958 -0.04846 -1.87390 D40 -0.38785 0.01437 0.00000 0.06066 0.05879 -0.32906 D41 -1.64272 0.00836 0.00000 0.05056 0.05069 -1.59202 D42 1.28463 0.00559 0.00000 0.03278 0.03324 1.31787 Item Value Threshold Converged? Maximum Force 0.017011 0.000450 NO RMS Force 0.007755 0.000300 NO Maximum Displacement 0.149872 0.001800 NO RMS Displacement 0.039703 0.001200 NO Predicted change in Energy=-1.990057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091631 -0.324216 0.033851 2 6 0 0.029719 0.260690 1.266846 3 6 0 1.219951 0.456891 1.911603 4 6 0 1.045149 -1.831490 3.121009 5 6 0 -0.120801 -2.069520 2.442024 6 6 0 -0.185479 -2.639480 1.200322 7 1 0 -1.047034 -0.381158 -0.449077 8 1 0 -0.874614 0.381032 1.837834 9 1 0 -1.008895 -1.594659 2.821661 10 1 0 -1.003120 -2.626472 0.497090 11 1 0 0.286718 -3.562193 0.882930 12 1 0 0.774688 -0.481461 -0.580677 13 1 0 1.392271 0.658172 2.957085 14 1 0 2.108730 0.927672 1.507193 15 1 0 1.967422 -2.268175 2.786946 16 1 0 1.022688 -1.449834 4.122552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.419985 1.367794 0.000000 4 C 3.618659 2.974262 2.594207 0.000000 5 C 2.974262 2.614111 2.908903 1.370080 0.000000 6 C 2.594207 2.908903 3.473998 2.419985 1.367794 7 H 1.072034 2.125031 3.378513 4.384770 3.473750 8 H 2.089209 1.076256 2.097237 3.198012 2.634100 9 H 3.198012 2.634100 3.163039 2.089209 1.076256 10 H 2.519084 3.161484 4.055862 3.422331 2.207136 11 H 3.368766 3.850698 4.252309 2.929086 2.196570 12 H 1.073722 2.125820 2.700041 3.949457 3.529951 13 H 3.422331 2.207136 1.078537 2.519084 3.161484 14 H 2.929086 2.196570 1.084024 3.368766 3.850698 15 H 3.949457 3.529951 2.958196 1.073722 2.125820 16 H 4.384770 3.473750 2.926228 1.072034 2.125031 6 7 8 9 10 6 C 0.000000 7 H 2.926228 0.000000 8 H 3.163039 2.416738 0.000000 9 H 2.097237 3.488805 2.211176 0.000000 10 H 1.078537 2.436923 3.295328 2.543285 0.000000 11 H 1.084024 3.697583 4.220137 3.050980 1.639552 12 H 2.958196 1.829220 3.051768 3.999535 2.987181 13 H 4.055862 4.316521 2.543285 3.295328 4.751670 14 H 4.252309 3.936860 3.050980 4.220137 4.830720 15 H 2.700041 4.808286 3.999535 3.051768 3.767750 16 H 3.378513 5.130849 3.488805 2.416738 4.316521 11 12 13 14 15 11 H 0.000000 12 H 3.445456 0.000000 13 H 4.830720 3.767750 0.000000 14 H 4.885522 2.850356 1.639552 0.000000 15 H 2.850356 3.994477 2.987181 3.445456 0.000000 16 H 3.936860 4.808286 2.436923 3.697583 1.829220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306762 1.251417 -0.177731 2 6 0 1.306762 0.027690 0.438394 3 6 0 1.285664 -1.168005 -0.225479 4 6 0 -1.306762 -1.251417 -0.177731 5 6 0 -1.306762 -0.027690 0.438394 6 6 0 -1.285664 1.168005 -0.225479 7 1 0 1.399070 2.150350 0.399032 8 1 0 1.105460 0.016820 1.495602 9 1 0 -1.105460 -0.016820 1.495602 10 1 0 -1.025607 2.143063 0.155144 11 1 0 -1.945007 1.477846 -1.028208 12 1 0 1.491142 1.328705 -1.232676 13 1 0 1.025607 -2.143063 0.155144 14 1 0 1.945007 -1.477846 -1.028208 15 1 0 -1.491142 -1.328705 -1.232676 16 1 0 -1.399070 -2.150350 0.399032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4643184 3.1730238 2.1131720 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.7087673057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.508445093 A.U. after 11 cycles Convg = 0.3622D-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 0.008067202 0.002156071 0.003639536 2 6 -0.000008022 0.008302879 -0.004602669 3 6 0.028751956 0.021380471 0.035896010 4 6 -0.000275872 -0.004743303 -0.007771717 5 6 -0.000457744 -0.008148215 0.004849690 6 6 -0.024994172 -0.022628301 -0.037888974 7 1 -0.000133005 -0.004575694 0.000962040 8 1 0.000984126 -0.002983060 0.000299100 9 1 0.001626020 0.002116320 -0.001683407 10 1 -0.020368947 0.010803977 0.024834975 11 1 0.036739577 0.017790865 0.007589971 12 1 -0.000307559 -0.000584197 -0.000059043 13 1 -0.032993255 0.006915769 0.003466006 14 1 0.001788029 -0.030584554 -0.028023331 15 1 0.000189340 0.000623453 0.000121742 16 1 0.001392325 0.004157517 -0.001629929 ------------------------------------------------------------------- Cartesian Forces: Max 0.037888974 RMS 0.015343309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014660552 RMS 0.007100268 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 14 15 16 Eigenvalues --- -0.29465 -0.04037 -0.02496 -0.02176 -0.01974 Eigenvalues --- -0.00684 0.00438 0.00645 0.01718 0.01967 Eigenvalues --- 0.02354 0.02405 0.02976 0.03558 0.03702 Eigenvalues --- 0.04006 0.04164 0.05987 0.06031 0.06946 Eigenvalues --- 0.08830 0.09729 0.10289 0.10702 0.13128 Eigenvalues --- 0.13646 0.14811 0.25003 0.31505 0.31851 Eigenvalues --- 0.33410 0.34039 0.35450 0.38115 0.38189 Eigenvalues --- 0.38460 0.38663 0.39261 0.40092 0.40185 Eigenvalues --- 0.46737 0.688691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24231 -0.00501 -0.00175 -0.26901 -0.04838 R6 R7 R8 R9 R10 1 0.37647 -0.02831 0.01562 -0.24231 0.00175 R11 R12 R13 R14 R15 1 0.00501 0.26901 0.04838 0.02831 -0.01562 R16 A1 A2 A3 A4 1 -0.37647 0.01822 -0.02820 -0.00172 0.06471 A5 A6 A7 A8 A9 1 -0.02504 -0.04078 -0.16375 0.04292 -0.00509 A10 A11 A12 A13 A14 1 0.01267 0.16572 -0.00779 0.02118 -0.16532 A15 A16 A17 A18 A19 1 0.10342 0.02820 -0.01822 0.00172 -0.06471 A20 A21 A22 A23 A24 1 0.02504 0.04078 -0.04292 0.00509 0.00779 A25 A26 A27 A28 A29 1 -0.02118 -0.10342 0.16532 0.16375 -0.01267 A30 D1 D2 D3 D4 1 -0.16572 0.04903 0.06092 0.00328 0.01518 D5 D6 D7 D8 D9 1 -0.10137 0.02827 -0.04671 -0.11131 0.01834 D10 D11 D12 D13 D14 1 -0.05664 -0.06773 -0.04698 -0.05725 0.03176 D15 D16 D17 D18 D19 1 0.05250 0.04224 -0.01950 0.00124 -0.00902 D20 D21 D22 D23 D24 1 -0.18063 -0.19253 -0.00328 -0.01518 -0.04903 D25 D26 D27 D28 D29 1 -0.06092 -0.02827 0.04671 -0.01834 0.05664 D30 D31 D32 D33 D34 1 0.18063 0.19253 0.06773 -0.03176 0.01950 D35 D36 D37 D38 D39 1 0.05725 -0.04224 0.00902 0.04698 -0.05250 D40 D41 D42 1 -0.00124 0.10137 0.11131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01263 0.24231 0.00000 -0.29465 2 R2 0.00212 -0.00501 0.00000 -0.04037 3 R3 0.00176 -0.00175 0.00000 -0.02496 4 R4 -0.05446 -0.26901 -0.02053 -0.02176 5 R5 0.00000 -0.04838 -0.02645 -0.01974 6 R6 0.26330 0.37647 0.00000 -0.00684 7 R7 -0.00199 -0.02831 0.02571 0.00438 8 R8 -0.00190 0.01562 0.00000 0.00645 9 R9 -0.01263 -0.24231 0.01462 0.01718 10 R10 -0.00176 0.00175 0.00000 0.01967 11 R11 -0.00212 0.00501 0.00000 0.02354 12 R12 0.05446 0.26901 -0.01738 0.02405 13 R13 0.00000 0.04838 -0.02094 0.02976 14 R14 0.00199 0.02831 0.00000 0.03558 15 R15 0.00190 -0.01562 -0.02025 0.03702 16 R16 -0.26330 -0.37647 0.00000 0.04006 17 A1 -0.01580 0.01822 0.01437 0.04164 18 A2 0.00011 -0.02820 0.00000 0.05987 19 A3 -0.00771 -0.00172 -0.00297 0.06031 20 A4 0.00390 0.06471 0.02401 0.06946 21 A5 -0.01326 -0.02504 0.00000 0.08830 22 A6 0.00778 -0.04078 -0.01859 0.09729 23 A7 -0.05304 -0.16375 0.00000 0.10289 24 A8 -0.10260 0.04292 -0.01089 0.10702 25 A9 -0.02680 -0.00509 0.00314 0.13128 26 A10 0.20255 0.01267 0.00000 0.13646 27 A11 -0.06655 0.16572 0.00097 0.14811 28 A12 0.10181 -0.00779 0.00000 0.25003 29 A13 -0.04801 0.02118 0.00131 0.31505 30 A14 -0.01589 -0.16532 0.00000 0.31851 31 A15 -0.01531 0.10342 0.00000 0.33410 32 A16 -0.00011 0.02820 0.00015 0.34039 33 A17 0.01580 -0.01822 -0.00143 0.35450 34 A18 0.00771 0.00172 0.00000 0.38115 35 A19 -0.00390 -0.06471 -0.00026 0.38189 36 A20 0.01326 0.02504 0.00000 0.38460 37 A21 -0.00778 0.04078 -0.00026 0.38663 38 A22 0.10260 -0.04292 0.00000 0.39261 39 A23 0.02680 0.00509 0.00000 0.40092 40 A24 -0.10181 0.00779 0.00144 0.40185 41 A25 0.04801 -0.02118 -0.00057 0.46737 42 A26 0.01531 -0.10342 -0.00405 0.68869 43 A27 0.01589 0.16532 0.000001000.00000 44 A28 0.05304 0.16375 0.000001000.00000 45 A29 -0.20255 -0.01267 0.000001000.00000 46 A30 0.06655 -0.16572 0.000001000.00000 47 D1 0.08581 0.04903 0.000001000.00000 48 D2 0.09308 0.06092 0.000001000.00000 49 D3 -0.00632 0.00328 0.000001000.00000 50 D4 0.00095 0.01518 0.000001000.00000 51 D5 0.01300 -0.10137 0.000001000.00000 52 D6 -0.23071 0.02827 0.000001000.00000 53 D7 -0.18973 -0.04671 0.000001000.00000 54 D8 0.00312 -0.11131 0.000001000.00000 55 D9 -0.24058 0.01834 0.000001000.00000 56 D10 -0.19961 -0.05664 0.000001000.00000 57 D11 -0.00727 -0.06773 0.000001000.00000 58 D12 -0.01671 -0.04698 0.000001000.00000 59 D13 -0.01613 -0.05725 0.000001000.00000 60 D14 -0.13680 0.03176 0.000001000.00000 61 D15 -0.14624 0.05250 0.000001000.00000 62 D16 -0.14566 0.04224 0.000001000.00000 63 D17 0.17463 -0.01950 0.000001000.00000 64 D18 0.16519 0.00124 0.000001000.00000 65 D19 0.16577 -0.00902 0.000001000.00000 66 D20 -0.04057 -0.18063 0.000001000.00000 67 D21 -0.04784 -0.19253 0.000001000.00000 68 D22 0.00632 -0.00328 0.000001000.00000 69 D23 -0.00095 -0.01518 0.000001000.00000 70 D24 -0.08581 -0.04903 0.000001000.00000 71 D25 -0.09308 -0.06092 0.000001000.00000 72 D26 0.23071 -0.02827 0.000001000.00000 73 D27 0.18973 0.04671 0.000001000.00000 74 D28 0.24058 -0.01834 0.000001000.00000 75 D29 0.19961 0.05664 0.000001000.00000 76 D30 0.04057 0.18063 0.000001000.00000 77 D31 0.04784 0.19253 0.000001000.00000 78 D32 0.00727 0.06773 0.000001000.00000 79 D33 0.13680 -0.03176 0.000001000.00000 80 D34 -0.17463 0.01950 0.000001000.00000 81 D35 0.01613 0.05725 0.000001000.00000 82 D36 0.14566 -0.04224 0.000001000.00000 83 D37 -0.16577 0.00902 0.000001000.00000 84 D38 0.01671 0.04698 0.000001000.00000 85 D39 0.14624 -0.05250 0.000001000.00000 86 D40 -0.16519 -0.00124 0.000001000.00000 87 D41 -0.01300 0.10137 0.000001000.00000 88 D42 -0.00312 0.11131 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-6.17745671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.03800154 RMS(Int)= 0.00166063 Iteration 2 RMS(Cart)= 0.00130193 RMS(Int)= 0.00101218 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00101218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 -0.00087 0.00000 0.00333 0.00344 2.59251 R2 2.02585 -0.00007 0.00000 -0.00004 -0.00004 2.02581 R3 2.02904 -0.00013 0.00000 0.00010 0.00010 2.02914 R4 2.58476 0.00058 0.00000 -0.00520 -0.00530 2.57945 R5 2.03383 -0.00100 0.00000 0.00244 0.00244 2.03627 R6 4.90234 -0.00260 0.00000 -0.04453 -0.04453 4.85782 R7 2.03814 -0.00062 0.00000 -0.00050 -0.00050 2.03764 R8 2.04851 -0.00136 0.00000 -0.00308 -0.00308 2.04543 R9 2.58908 -0.00087 0.00000 0.00333 0.00344 2.59251 R10 2.02904 -0.00013 0.00000 0.00010 0.00010 2.02914 R11 2.02585 -0.00007 0.00000 -0.00004 -0.00004 2.02581 R12 2.58476 0.00058 0.00000 -0.00520 -0.00530 2.57945 R13 2.03383 -0.00100 0.00000 0.00244 0.00244 2.03627 R14 2.03814 -0.00062 0.00000 -0.00050 -0.00050 2.03764 R15 2.04851 -0.00136 0.00000 -0.00308 -0.00308 2.04543 R16 4.90234 -0.00260 0.00000 -0.04453 -0.04453 4.85782 A1 2.10252 -0.00001 0.00000 -0.00779 -0.00795 2.09456 A2 2.10149 -0.00011 0.00000 0.00794 0.00808 2.10957 A3 2.04143 0.00039 0.00000 -0.00031 -0.00030 2.04113 A4 2.16824 0.00266 0.00000 0.01442 0.01443 2.18267 A5 2.03842 -0.00057 0.00000 -0.01628 -0.01626 2.02215 A6 2.05449 -0.00251 0.00000 0.00232 0.00229 2.05678 A7 1.60539 0.00140 0.00000 0.01589 0.01507 1.62046 A8 2.24303 -0.01270 0.00000 -0.02377 -0.02498 2.21805 A9 2.21416 0.00050 0.00000 0.00144 -0.00112 2.21305 A10 1.29063 0.00523 0.00000 0.04158 0.04392 1.33454 A11 2.22971 -0.01324 0.00000 -0.08072 -0.08134 2.14837 A12 1.72095 0.01376 0.00000 0.03252 0.03613 1.75708 A13 1.55035 0.00636 0.00000 0.01373 0.01400 1.56435 A14 1.72727 -0.00599 0.00000 -0.01770 -0.01791 1.70936 A15 1.69402 -0.00144 0.00000 0.00416 0.00422 1.69824 A16 2.10149 -0.00011 0.00000 0.00794 0.00808 2.10957 A17 2.10252 -0.00001 0.00000 -0.00779 -0.00795 2.09456 A18 2.04143 0.00039 0.00000 -0.00031 -0.00030 2.04113 A19 2.16824 0.00266 0.00000 0.01442 0.01443 2.18267 A20 2.03842 -0.00057 0.00000 -0.01628 -0.01626 2.02215 A21 2.05449 -0.00251 0.00000 0.00232 0.00229 2.05678 A22 2.24303 -0.01270 0.00000 -0.02377 -0.02498 2.21805 A23 2.21416 0.00050 0.00000 0.00144 -0.00112 2.21305 A24 1.72095 0.01376 0.00000 0.03252 0.03613 1.75708 A25 1.55035 0.00636 0.00000 0.01373 0.01400 1.56435 A26 1.69402 -0.00144 0.00000 0.00416 0.00422 1.69824 A27 1.72727 -0.00599 0.00000 -0.01770 -0.01791 1.70936 A28 1.60539 0.00140 0.00000 0.01589 0.01507 1.62046 A29 1.29063 0.00523 0.00000 0.04158 0.04392 1.33454 A30 2.22971 -0.01324 0.00000 -0.08072 -0.08134 2.14837 D1 -3.06019 -0.00455 0.00000 -0.00403 -0.00407 -3.06426 D2 0.31116 -0.00208 0.00000 -0.00638 -0.00640 0.30476 D3 -0.21910 -0.00343 0.00000 -0.00472 -0.00482 -0.22393 D4 -3.13094 -0.00096 0.00000 -0.00706 -0.00715 -3.13809 D5 -1.59202 0.00821 0.00000 0.03831 0.03857 -1.55345 D6 -2.83067 -0.00277 0.00000 -0.03459 -0.03449 -2.86516 D7 0.89228 -0.01093 0.00000 -0.07062 -0.07132 0.82097 D8 1.31787 0.00595 0.00000 0.03845 0.03875 1.35662 D9 0.07922 -0.00503 0.00000 -0.03445 -0.03431 0.04491 D10 -2.48101 -0.01318 0.00000 -0.07049 -0.07114 -2.55215 D11 0.04089 0.00104 0.00000 -0.01898 -0.01869 0.02220 D12 2.14602 0.00160 0.00000 -0.00981 -0.00950 2.13652 D13 -2.06331 0.00028 0.00000 -0.01314 -0.01284 -2.07615 D14 2.30415 -0.01390 0.00000 -0.05768 -0.05632 2.24783 D15 -1.87390 -0.01334 0.00000 -0.04851 -0.04713 -1.92103 D16 0.19995 -0.01466 0.00000 -0.05184 -0.05047 0.14948 D17 -2.43419 0.01218 0.00000 0.04203 0.04017 -2.39402 D18 -0.32906 0.01274 0.00000 0.05120 0.04936 -0.27970 D19 1.74480 0.01142 0.00000 0.04787 0.04602 1.79082 D20 1.52123 -0.00664 0.00000 -0.01653 -0.01665 1.50458 D21 -1.39061 -0.00417 0.00000 -0.01888 -0.01898 -1.40958 D22 -0.21910 -0.00343 0.00000 -0.00472 -0.00482 -0.22393 D23 -3.13094 -0.00096 0.00000 -0.00706 -0.00715 -3.13809 D24 -3.06019 -0.00455 0.00000 -0.00403 -0.00407 -3.06426 D25 0.31116 -0.00208 0.00000 -0.00638 -0.00640 0.30476 D26 -2.83067 -0.00277 0.00000 -0.03459 -0.03449 -2.86516 D27 0.89228 -0.01093 0.00000 -0.07062 -0.07132 0.82097 D28 0.07922 -0.00503 0.00000 -0.03445 -0.03431 0.04491 D29 -2.48101 -0.01318 0.00000 -0.07049 -0.07114 -2.55215 D30 1.52123 -0.00664 0.00000 -0.01653 -0.01665 1.50458 D31 -1.39061 -0.00417 0.00000 -0.01888 -0.01898 -1.40958 D32 0.04089 0.00104 0.00000 -0.01898 -0.01869 0.02220 D33 2.30415 -0.01390 0.00000 -0.05768 -0.05632 2.24783 D34 -2.43419 0.01218 0.00000 0.04203 0.04017 -2.39402 D35 -2.06331 0.00028 0.00000 -0.01314 -0.01284 -2.07615 D36 0.19995 -0.01466 0.00000 -0.05184 -0.05047 0.14948 D37 1.74480 0.01142 0.00000 0.04787 0.04602 1.79082 D38 2.14602 0.00160 0.00000 -0.00981 -0.00950 2.13652 D39 -1.87390 -0.01334 0.00000 -0.04851 -0.04713 -1.92103 D40 -0.32906 0.01274 0.00000 0.05120 0.04936 -0.27970 D41 -1.59202 0.00821 0.00000 0.03831 0.03857 -1.55345 D42 1.31787 0.00595 0.00000 0.03845 0.03875 1.35662 Item Value Threshold Converged? Maximum Force 0.014661 0.000450 NO RMS Force 0.007100 0.000300 NO Maximum Displacement 0.153988 0.001800 NO RMS Displacement 0.038100 0.001200 NO Predicted change in Energy=-1.819008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082131 -0.337432 0.035315 2 6 0 0.038083 0.266181 1.261409 3 6 0 1.212643 0.454471 1.930845 4 6 0 1.054494 -1.824532 3.109550 5 6 0 -0.115620 -2.079510 2.440277 6 6 0 -0.202187 -2.629085 1.193818 7 1 0 -1.037023 -0.379936 -0.450056 8 1 0 -0.880401 0.411527 1.805813 9 1 0 -1.001570 -1.625665 2.852867 10 1 0 -1.061184 -2.630461 0.542056 11 1 0 0.325189 -3.502422 0.832249 12 1 0 0.782136 -0.524311 -0.573869 13 1 0 1.334511 0.700623 2.973548 14 1 0 2.135656 0.846185 1.523190 15 1 0 1.985940 -2.233948 2.766366 16 1 0 1.027228 -1.455888 4.115815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371899 0.000000 3 C 2.428288 1.364986 0.000000 4 C 3.599209 2.969815 2.570645 0.000000 5 C 2.969815 2.629756 2.906005 1.371899 0.000000 6 C 2.570645 2.906005 3.471782 2.428288 1.364986 7 H 1.072012 2.121894 3.380225 4.374025 3.477292 8 H 2.081546 1.077550 2.097215 3.231643 2.681921 9 H 3.231643 2.681921 3.174875 2.081546 1.077550 10 H 2.544271 3.180628 4.076253 3.423104 2.191092 11 H 3.289100 3.803811 4.201368 2.921182 2.191973 12 H 1.073772 2.132308 2.723406 3.915652 3.508516 13 H 3.423104 2.191092 1.078273 2.544271 3.180628 14 H 2.921182 2.191973 1.082393 3.289100 3.803811 15 H 3.915652 3.508516 2.919535 1.073772 2.132308 16 H 4.374025 3.477292 2.908254 1.072012 2.121894 6 7 8 9 10 6 C 0.000000 7 H 2.908254 0.000000 8 H 3.174875 2.395806 0.000000 9 H 2.097215 3.530212 2.293722 0.000000 10 H 1.078273 2.459621 3.299009 2.520519 0.000000 11 H 1.082393 3.640034 4.209546 3.060295 1.663297 12 H 2.919535 1.829075 3.050034 4.017102 3.013136 13 H 4.076253 4.302655 2.520519 3.299009 4.769448 14 H 4.201368 3.932298 3.060295 4.209546 4.823845 15 H 2.723406 4.787592 4.017102 3.050034 3.793382 16 H 3.380225 5.125034 3.530212 2.395806 4.302655 11 12 13 14 15 11 H 0.000000 12 H 3.324924 0.000000 13 H 4.823845 3.793382 0.000000 14 H 4.760838 2.847443 1.663297 0.000000 15 H 2.847443 3.940707 3.013136 3.324924 0.000000 16 H 3.932298 4.787592 2.459621 3.640034 1.829075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554184 1.712150 -0.187772 2 6 0 0.554184 1.192386 0.431479 3 6 0 1.618408 0.627752 -0.210240 4 6 0 0.554184 -1.712150 -0.187772 5 6 0 -0.554184 -1.192386 0.431479 6 6 0 -1.618408 -0.627752 -0.210240 7 1 0 -1.312216 2.201041 0.391523 8 1 0 0.472260 1.045112 1.495768 9 1 0 -0.472260 -1.045112 1.495768 10 1 0 -2.384716 -0.006127 0.224533 11 1 0 -2.146767 -1.028487 -1.065707 12 1 0 -0.561602 1.888623 -1.246918 13 1 0 2.384716 0.006127 0.224533 14 1 0 2.146767 1.028487 -1.065707 15 1 0 0.561602 -1.888623 -1.246918 16 1 0 1.312216 -2.201041 0.391523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429351 3.2022452 2.1222309 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.8866085941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.525917834 A.U. after 13 cycles Convg = 0.2227D-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 0.008301125 -0.000747512 0.005509490 2 6 -0.003588940 0.008275122 -0.007379413 3 6 0.026518151 0.016233202 0.034741983 4 6 -0.000213203 -0.001938208 -0.009798971 5 6 0.000106331 -0.007118667 0.009226437 6 6 -0.022634651 -0.017522779 -0.036801622 7 1 -0.000013439 -0.004367867 0.000508875 8 1 0.002061088 -0.002353814 0.001368420 9 1 0.000981512 0.001343471 -0.002982083 10 1 -0.016391682 0.007325737 0.023171902 11 1 0.031463648 0.018192200 0.006137599 12 1 -0.000190188 -0.000094089 0.000160746 13 1 -0.028326475 0.007523620 0.000544656 14 1 0.000396660 -0.028771909 -0.023034915 15 1 -0.000160785 0.000210635 0.000025394 16 1 0.001690847 0.003810858 -0.001398499 ------------------------------------------------------------------- Cartesian Forces: Max 0.036801622 RMS 0.013931855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013018809 RMS 0.006537309 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 15 16 17 Eigenvalues --- -0.29521 -0.03912 -0.02778 -0.02398 -0.00710 Eigenvalues --- -0.00119 0.00641 0.01045 0.01543 0.01964 Eigenvalues --- 0.02261 0.02349 0.02915 0.03555 0.03611 Eigenvalues --- 0.04001 0.04245 0.05983 0.06070 0.06989 Eigenvalues --- 0.08774 0.09887 0.10248 0.10550 0.13218 Eigenvalues --- 0.13518 0.14585 0.24987 0.31520 0.31843 Eigenvalues --- 0.33409 0.34078 0.35442 0.38114 0.38188 Eigenvalues --- 0.38464 0.38663 0.39282 0.40041 0.40180 Eigenvalues --- 0.46725 0.687891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24494 -0.00505 -0.00178 -0.26757 -0.04849 R6 R7 R8 R9 R10 1 0.38109 -0.02810 0.01551 -0.24494 0.00178 R11 R12 R13 R14 R15 1 0.00505 0.26757 0.04849 0.02810 -0.01551 R16 A1 A2 A3 A4 1 -0.38109 0.01865 -0.02826 -0.00218 0.06837 A5 A6 A7 A8 A9 1 -0.02596 -0.04317 -0.16408 0.05035 -0.00617 A10 A11 A12 A13 A14 1 0.00533 0.15858 -0.01374 0.02134 -0.16356 A15 A16 A17 A18 A19 1 0.10262 0.02826 -0.01865 0.00218 -0.06837 A20 A21 A22 A23 A24 1 0.02596 0.04317 -0.05035 0.00617 0.01374 A25 A26 A27 A28 A29 1 -0.02134 -0.10262 0.16356 0.16408 -0.00533 A30 D1 D2 D3 D4 1 -0.15858 0.04916 0.05988 0.00323 0.01395 D5 D6 D7 D8 D9 1 -0.10165 0.02526 -0.05284 -0.11017 0.01675 D10 D11 D12 D13 D14 1 -0.06135 -0.06575 -0.04628 -0.05688 0.02929 D15 D16 D17 D18 D19 1 0.04876 0.03816 -0.01491 0.00456 -0.00604 D20 D21 D22 D23 D24 1 -0.17893 -0.18966 -0.00323 -0.01395 -0.04916 D25 D26 D27 D28 D29 1 -0.05988 -0.02526 0.05284 -0.01675 0.06135 D30 D31 D32 D33 D34 1 0.17893 0.18966 0.06575 -0.02929 0.01491 D35 D36 D37 D38 D39 1 0.05688 -0.03816 0.00604 0.04628 -0.04876 D40 D41 D42 1 -0.00456 0.10165 0.11017 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02584 0.24494 0.00000 -0.29521 2 R2 0.00246 -0.00505 0.00000 -0.03912 3 R3 0.00205 -0.00178 -0.02560 -0.02778 4 R4 -0.05175 -0.26757 0.00000 -0.02398 5 R5 0.00000 -0.04849 0.00000 -0.00710 6 R6 0.34031 0.38109 0.00926 -0.00119 7 R7 -0.00230 -0.02810 0.00000 0.00641 8 R8 -0.00220 0.01551 -0.03768 0.01045 9 R9 -0.02584 -0.24494 0.00932 0.01543 10 R10 -0.00205 0.00178 0.00000 0.01964 11 R11 -0.00246 0.00505 -0.01438 0.02261 12 R12 0.05175 0.26757 0.00000 0.02349 13 R13 0.00000 0.04849 0.01764 0.02915 14 R14 0.00230 0.02810 0.00000 0.03555 15 R15 0.00220 -0.01551 0.01550 0.03611 16 R16 -0.34031 -0.38109 0.00000 0.04001 17 A1 -0.01690 0.01865 -0.00402 0.04245 18 A2 0.00203 -0.02826 0.00000 0.05983 19 A3 -0.01043 -0.00218 -0.00250 0.06070 20 A4 0.02149 0.06837 -0.01978 0.06989 21 A5 0.01042 -0.02596 0.00000 0.08774 22 A6 -0.01143 -0.04317 -0.01787 0.09887 23 A7 -0.09675 -0.16408 0.00000 0.10248 24 A8 -0.11507 0.05035 -0.00374 0.10550 25 A9 -0.02288 -0.00617 -0.00008 0.13218 26 A10 0.08114 0.00533 0.00000 0.13518 27 A11 -0.08541 0.15858 -0.00003 0.14585 28 A12 0.19659 -0.01374 0.00000 0.24987 29 A13 -0.03394 0.02134 0.00052 0.31520 30 A14 -0.01560 -0.16356 0.00000 0.31843 31 A15 -0.03661 0.10262 0.00000 0.33409 32 A16 -0.00203 0.02826 -0.00082 0.34078 33 A17 0.01690 -0.01865 -0.00119 0.35442 34 A18 0.01043 0.00218 0.00000 0.38114 35 A19 -0.02149 -0.06837 -0.00019 0.38188 36 A20 -0.01042 0.02596 0.00000 0.38464 37 A21 0.01143 0.04317 -0.00026 0.38663 38 A22 0.11507 -0.05035 0.00000 0.39282 39 A23 0.02288 0.00617 0.00000 0.40041 40 A24 -0.19659 0.01374 0.00060 0.40180 41 A25 0.03394 -0.02134 -0.00046 0.46725 42 A26 0.03661 -0.10262 -0.00222 0.68789 43 A27 0.01560 0.16356 0.000001000.00000 44 A28 0.09675 0.16408 0.000001000.00000 45 A29 -0.08114 -0.00533 0.000001000.00000 46 A30 0.08541 -0.15858 0.000001000.00000 47 D1 0.14782 0.04916 0.000001000.00000 48 D2 0.04308 0.05988 0.000001000.00000 49 D3 0.04806 0.00323 0.000001000.00000 50 D4 -0.05668 0.01395 0.000001000.00000 51 D5 -0.01808 -0.10165 0.000001000.00000 52 D6 -0.06326 0.02526 0.000001000.00000 53 D7 -0.27564 -0.05284 0.000001000.00000 54 D8 0.09123 -0.11017 0.000001000.00000 55 D9 0.04605 0.01675 0.000001000.00000 56 D10 -0.16633 -0.06135 0.000001000.00000 57 D11 -0.02239 -0.06575 0.000001000.00000 58 D12 -0.03105 -0.04628 0.000001000.00000 59 D13 -0.03210 -0.05688 0.000001000.00000 60 D14 -0.12582 0.02929 0.000001000.00000 61 D15 -0.13448 0.04876 0.000001000.00000 62 D16 -0.13553 0.03816 0.000001000.00000 63 D17 0.18026 -0.01491 0.000001000.00000 64 D18 0.17161 0.00456 0.000001000.00000 65 D19 0.17056 -0.00604 0.000001000.00000 66 D20 -0.08697 -0.17893 0.000001000.00000 67 D21 0.01776 -0.18966 0.000001000.00000 68 D22 -0.04806 -0.00323 0.000001000.00000 69 D23 0.05668 -0.01395 0.000001000.00000 70 D24 -0.14782 -0.04916 0.000001000.00000 71 D25 -0.04308 -0.05988 0.000001000.00000 72 D26 0.06326 -0.02526 0.000001000.00000 73 D27 0.27564 0.05284 0.000001000.00000 74 D28 -0.04605 -0.01675 0.000001000.00000 75 D29 0.16633 0.06135 0.000001000.00000 76 D30 0.08697 0.17893 0.000001000.00000 77 D31 -0.01776 0.18966 0.000001000.00000 78 D32 0.02239 0.06575 0.000001000.00000 79 D33 0.12582 -0.02929 0.000001000.00000 80 D34 -0.18026 0.01491 0.000001000.00000 81 D35 0.03210 0.05688 0.000001000.00000 82 D36 0.13553 -0.03816 0.000001000.00000 83 D37 -0.17056 0.00604 0.000001000.00000 84 D38 0.03105 0.04628 0.000001000.00000 85 D39 0.13448 -0.04876 0.000001000.00000 86 D40 -0.17161 -0.00456 0.000001000.00000 87 D41 0.01808 0.10165 0.000001000.00000 88 D42 -0.09123 0.11017 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.85547707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.04393380 RMS(Int)= 0.00182389 Iteration 2 RMS(Cart)= 0.00164442 RMS(Int)= 0.00080045 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00080045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59251 -0.00148 0.00000 0.00104 0.00099 2.59350 R2 2.02581 -0.00005 0.00000 -0.00004 -0.00004 2.02577 R3 2.02914 -0.00023 0.00000 -0.00034 -0.00034 2.02880 R4 2.57945 0.00160 0.00000 0.00482 0.00487 2.58432 R5 2.03627 -0.00138 0.00000 -0.00017 -0.00017 2.03610 R6 4.85782 -0.00464 0.00000 -0.07449 -0.07449 4.78333 R7 2.03764 -0.00096 0.00000 -0.00143 -0.00143 2.03621 R8 2.04543 -0.00140 0.00000 -0.00209 -0.00209 2.04333 R9 2.59251 -0.00148 0.00000 0.00104 0.00099 2.59350 R10 2.02914 -0.00023 0.00000 -0.00034 -0.00034 2.02880 R11 2.02581 -0.00005 0.00000 -0.00004 -0.00004 2.02577 R12 2.57945 0.00160 0.00000 0.00482 0.00487 2.58432 R13 2.03627 -0.00138 0.00000 -0.00017 -0.00017 2.03610 R14 2.03764 -0.00096 0.00000 -0.00143 -0.00143 2.03621 R15 2.04543 -0.00140 0.00000 -0.00209 -0.00209 2.04333 R16 4.85782 -0.00464 0.00000 -0.07449 -0.07449 4.78333 A1 2.09456 0.00026 0.00000 0.00555 0.00534 2.09990 A2 2.10957 -0.00043 0.00000 -0.00772 -0.00752 2.10205 A3 2.04113 0.00032 0.00000 0.00021 0.00010 2.04123 A4 2.18267 -0.00057 0.00000 -0.02817 -0.02820 2.15448 A5 2.02215 0.00256 0.00000 0.02589 0.02560 2.04775 A6 2.05678 -0.00246 0.00000 -0.00407 -0.00421 2.05257 A7 1.62046 0.00126 0.00000 0.01888 0.01937 1.63983 A8 2.21805 -0.01054 0.00000 -0.01566 -0.01691 2.20115 A9 2.21305 -0.00068 0.00000 -0.01035 -0.01223 2.20082 A10 1.33454 0.00697 0.00000 0.04682 0.04779 1.38233 A11 2.14837 -0.01302 0.00000 -0.07066 -0.07176 2.07661 A12 1.75708 0.01269 0.00000 0.02970 0.03253 1.78960 A13 1.56435 0.00653 0.00000 0.03940 0.04038 1.60474 A14 1.70936 -0.00585 0.00000 -0.03042 -0.03053 1.67882 A15 1.69824 -0.00131 0.00000 -0.00298 -0.00377 1.69447 A16 2.10957 -0.00043 0.00000 -0.00772 -0.00752 2.10205 A17 2.09456 0.00026 0.00000 0.00555 0.00534 2.09990 A18 2.04113 0.00032 0.00000 0.00021 0.00010 2.04123 A19 2.18267 -0.00057 0.00000 -0.02817 -0.02820 2.15448 A20 2.02215 0.00256 0.00000 0.02589 0.02560 2.04775 A21 2.05678 -0.00246 0.00000 -0.00407 -0.00421 2.05257 A22 2.21805 -0.01054 0.00000 -0.01566 -0.01691 2.20115 A23 2.21305 -0.00068 0.00000 -0.01035 -0.01223 2.20082 A24 1.75708 0.01269 0.00000 0.02970 0.03253 1.78960 A25 1.56435 0.00653 0.00000 0.03940 0.04038 1.60474 A26 1.69824 -0.00131 0.00000 -0.00298 -0.00377 1.69447 A27 1.70936 -0.00585 0.00000 -0.03042 -0.03053 1.67882 A28 1.62046 0.00126 0.00000 0.01888 0.01937 1.63983 A29 1.33454 0.00697 0.00000 0.04682 0.04779 1.38233 A30 2.14837 -0.01302 0.00000 -0.07066 -0.07176 2.07661 D1 -3.06426 -0.00439 0.00000 -0.02804 -0.02772 -3.09197 D2 0.30476 -0.00170 0.00000 0.00479 0.00511 0.30988 D3 -0.22393 -0.00376 0.00000 -0.03556 -0.03560 -0.25953 D4 -3.13809 -0.00107 0.00000 -0.00272 -0.00277 -3.14087 D5 -1.55345 0.00827 0.00000 0.06122 0.06086 -1.49259 D6 -2.86516 -0.00306 0.00000 -0.01473 -0.01518 -2.88034 D7 0.82097 -0.01053 0.00000 -0.03287 -0.03322 0.78775 D8 1.35662 0.00613 0.00000 0.03124 0.03146 1.38807 D9 0.04491 -0.00520 0.00000 -0.04471 -0.04458 0.00032 D10 -2.55215 -0.01267 0.00000 -0.06285 -0.06262 -2.61477 D11 0.02220 0.00060 0.00000 -0.00315 -0.00281 0.01939 D12 2.13652 0.00075 0.00000 -0.00703 -0.00700 2.12952 D13 -2.07615 -0.00052 0.00000 -0.01425 -0.01412 -2.09027 D14 2.24783 -0.01150 0.00000 -0.03009 -0.02869 2.21914 D15 -1.92103 -0.01135 0.00000 -0.03398 -0.03288 -1.95392 D16 0.14948 -0.01262 0.00000 -0.04120 -0.04000 0.10948 D17 -2.39402 0.01082 0.00000 0.04942 0.04828 -2.34574 D18 -0.27970 0.01097 0.00000 0.04553 0.04408 -0.23562 D19 1.79082 0.00970 0.00000 0.03831 0.03696 1.82778 D20 1.50458 -0.00669 0.00000 -0.04798 -0.04773 1.45685 D21 -1.40958 -0.00400 0.00000 -0.01515 -0.01490 -1.42448 D22 -0.22393 -0.00376 0.00000 -0.03556 -0.03560 -0.25953 D23 -3.13809 -0.00107 0.00000 -0.00272 -0.00277 -3.14087 D24 -3.06426 -0.00439 0.00000 -0.02804 -0.02772 -3.09197 D25 0.30476 -0.00170 0.00000 0.00479 0.00511 0.30988 D26 -2.86516 -0.00306 0.00000 -0.01473 -0.01518 -2.88034 D27 0.82097 -0.01053 0.00000 -0.03287 -0.03322 0.78775 D28 0.04491 -0.00520 0.00000 -0.04471 -0.04458 0.00032 D29 -2.55215 -0.01267 0.00000 -0.06285 -0.06262 -2.61477 D30 1.50458 -0.00669 0.00000 -0.04798 -0.04773 1.45685 D31 -1.40958 -0.00400 0.00000 -0.01515 -0.01490 -1.42448 D32 0.02220 0.00060 0.00000 -0.00315 -0.00281 0.01939 D33 2.24783 -0.01150 0.00000 -0.03009 -0.02869 2.21914 D34 -2.39402 0.01082 0.00000 0.04942 0.04828 -2.34574 D35 -2.07615 -0.00052 0.00000 -0.01425 -0.01412 -2.09027 D36 0.14948 -0.01262 0.00000 -0.04120 -0.04000 0.10948 D37 1.79082 0.00970 0.00000 0.03831 0.03696 1.82778 D38 2.13652 0.00075 0.00000 -0.00703 -0.00700 2.12952 D39 -1.92103 -0.01135 0.00000 -0.03398 -0.03288 -1.95392 D40 -0.27970 0.01097 0.00000 0.04553 0.04408 -0.23562 D41 -1.55345 0.00827 0.00000 0.06122 0.06086 -1.49259 D42 1.35662 0.00613 0.00000 0.03124 0.03146 1.38807 Item Value Threshold Converged? Maximum Force 0.013019 0.000450 NO RMS Force 0.006537 0.000300 NO Maximum Displacement 0.188680 0.001800 NO RMS Displacement 0.044267 0.001200 NO Predicted change in Energy=-1.662254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075759 -0.353063 0.061074 2 6 0 0.028689 0.293477 1.267151 3 6 0 1.208705 0.444293 1.941723 4 6 0 1.045105 -1.807899 3.085391 5 6 0 -0.137132 -2.096542 2.450926 6 6 0 -0.207343 -2.615887 1.187762 7 1 0 -1.018778 -0.402913 -0.446268 8 1 0 -0.883644 0.479284 1.809411 9 1 0 -1.038069 -1.680226 2.870346 10 1 0 -1.084572 -2.650137 0.562992 11 1 0 0.389203 -3.429905 0.799580 12 1 0 0.801538 -0.564228 -0.520615 13 1 0 1.317716 0.733642 2.973923 14 1 0 2.153939 0.746340 1.512213 15 1 0 1.972881 -2.196137 2.709749 16 1 0 1.043285 -1.444301 4.093835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372423 0.000000 3 C 2.412978 1.367564 0.000000 4 C 3.538273 2.958864 2.531227 0.000000 5 C 2.958864 2.672267 2.920002 1.372423 0.000000 6 C 2.531227 2.920002 3.455191 2.412978 1.367564 7 H 1.071992 2.125547 3.373713 4.325069 3.469787 8 H 2.098132 1.077460 2.096820 3.252600 2.757482 9 H 3.252600 2.757482 3.228609 2.098132 1.077460 10 H 2.558549 3.224912 4.090907 3.406962 2.183668 11 H 3.198209 3.769903 4.121345 2.878549 2.186740 12 H 1.073594 2.128159 2.691841 3.822214 3.472629 13 H 3.406962 2.183668 1.077517 2.558549 3.224912 14 H 2.878549 2.186740 1.081286 3.198209 3.769903 15 H 3.822214 3.472629 2.854067 1.073594 2.128159 16 H 4.325069 3.469787 2.868055 1.071992 2.125547 6 7 8 9 10 6 C 0.000000 7 H 2.868055 0.000000 8 H 3.228609 2.425824 0.000000 9 H 2.096820 3.554129 2.410999 0.000000 10 H 1.077517 2.464336 3.374494 2.503352 0.000000 11 H 1.081286 3.563318 4.233398 3.063749 1.684050 12 H 2.854067 1.828962 3.059048 4.015996 3.013741 13 H 4.090907 4.295192 2.503352 3.374494 4.799327 14 H 4.121345 3.901611 3.063749 4.233398 4.788009 15 H 2.691841 4.703841 4.015996 3.059048 3.763337 16 H 3.373713 5.094029 3.554129 2.425824 4.295192 11 12 13 14 15 11 H 0.000000 12 H 3.181987 0.000000 13 H 4.788009 3.763337 0.000000 14 H 4.589462 2.771095 1.684050 0.000000 15 H 2.771095 3.804001 3.013741 3.181987 0.000000 16 H 3.901611 4.703841 2.464336 3.563318 1.828962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561901 1.677531 -0.191508 2 6 0 0.561901 1.212238 0.444192 3 6 0 1.610027 0.626419 -0.210392 4 6 0 0.561901 -1.677531 -0.191508 5 6 0 -0.561901 -1.212238 0.444192 6 6 0 -1.610027 -0.626419 -0.210392 7 1 0 -1.334218 2.169596 0.365776 8 1 0 0.511109 1.091786 1.513693 9 1 0 -0.511109 -1.091786 1.513693 10 1 0 -2.399156 -0.049349 0.242718 11 1 0 -2.073103 -0.983888 -1.119763 12 1 0 -0.566706 1.815613 -1.256175 13 1 0 2.399156 0.049349 0.242718 14 1 0 2.073103 0.983888 -1.119763 15 1 0 0.566706 -1.815613 -1.256175 16 1 0 1.334218 -2.169596 0.365776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4618943 3.2266990 2.1495390 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.3345350094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.541515053 A.U. after 10 cycles Convg = 0.9426D-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 0.004374821 -0.003035033 0.005424169 2 6 0.001927247 0.004307074 -0.005277893 3 6 0.022105344 0.012764210 0.033171510 4 6 -0.000773201 0.001839059 -0.007334311 5 6 0.002810192 -0.005880214 0.002765362 6 6 -0.021711437 -0.012895013 -0.033380421 7 1 0.000050337 -0.003343562 0.000236450 8 1 0.001055568 -0.002368224 -0.000393462 9 1 0.001891729 0.001389528 -0.001169656 10 1 -0.014059977 0.004051390 0.020801441 11 1 0.026425415 0.018750692 0.005306678 12 1 -0.000247536 -0.000046306 -0.000232085 13 1 -0.023937318 0.008566201 -0.000649335 14 1 -0.001439485 -0.027047657 -0.018558124 15 1 0.000090773 0.000098362 0.000315226 16 1 0.001437529 0.002849493 -0.001025549 ------------------------------------------------------------------- Cartesian Forces: Max 0.033380421 RMS 0.012252372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013012879 RMS 0.006010628 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 16 17 18 Eigenvalues --- -0.29458 -0.03827 -0.02331 -0.01041 -0.00728 Eigenvalues --- -0.00310 0.00494 0.00637 0.01665 0.01959 Eigenvalues --- 0.02336 0.02371 0.02857 0.03530 0.03549 Eigenvalues --- 0.03996 0.04680 0.05975 0.06075 0.06968 Eigenvalues --- 0.08705 0.09874 0.10107 0.10605 0.13403 Eigenvalues --- 0.13484 0.14672 0.24916 0.31517 0.31826 Eigenvalues --- 0.33400 0.34051 0.35419 0.38114 0.38187 Eigenvalues --- 0.38466 0.38663 0.39299 0.40001 0.40167 Eigenvalues --- 0.46735 0.687081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24513 -0.00505 -0.00181 -0.26903 -0.04847 R6 R7 R8 R9 R10 1 0.38657 -0.02792 0.01547 -0.24513 0.00181 R11 R12 R13 R14 R15 1 0.00505 0.26903 0.04847 0.02792 -0.01547 R16 A1 A2 A3 A4 1 -0.38657 0.01984 -0.02845 -0.00288 0.07197 A5 A6 A7 A8 A9 1 -0.02780 -0.04504 -0.16579 0.05742 -0.00686 A10 A11 A12 A13 A14 1 0.00095 0.15149 -0.01881 0.02676 -0.16434 A15 A16 A17 A18 A19 1 0.09869 0.02845 -0.01984 0.00288 -0.07197 A20 A21 A22 A23 A24 1 0.02780 0.04504 -0.05742 0.00686 0.01881 A25 A26 A27 A28 A29 1 -0.02676 -0.09869 0.16434 0.16579 -0.00095 A30 D1 D2 D3 D4 1 -0.15149 0.04688 0.05838 0.00315 0.01465 D5 D6 D7 D8 D9 1 -0.09876 0.02468 -0.05617 -0.10784 0.01560 D10 D11 D12 D13 D14 1 -0.06525 -0.05992 -0.04439 -0.05545 0.02933 D15 D16 D17 D18 D19 1 0.04486 0.03380 -0.00851 0.00702 -0.00404 D20 D21 D22 D23 D24 1 -0.17533 -0.18683 -0.00315 -0.01465 -0.04688 D25 D26 D27 D28 D29 1 -0.05838 -0.02468 0.05617 -0.01560 0.06525 D30 D31 D32 D33 D34 1 0.17533 0.18683 0.05992 -0.02933 0.00851 D35 D36 D37 D38 D39 1 0.05545 -0.03380 0.00404 0.04439 -0.04486 D40 D41 D42 1 -0.00702 0.09876 0.10784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02678 0.24513 0.00000 -0.29458 2 R2 0.00249 -0.00505 0.00000 -0.03827 3 R3 0.00207 -0.00181 0.00000 -0.02331 4 R4 -0.05165 -0.26903 -0.02092 -0.01041 5 R5 0.00000 -0.04847 0.00000 -0.00728 6 R6 0.34447 0.38657 -0.03402 -0.00310 7 R7 -0.00233 -0.02792 0.02048 0.00494 8 R8 -0.00223 0.01547 0.00000 0.00637 9 R9 -0.02678 -0.24513 0.00919 0.01665 10 R10 -0.00207 0.00181 0.00000 0.01959 11 R11 -0.00249 0.00505 0.00000 0.02336 12 R12 0.05165 0.26903 -0.01332 0.02371 13 R13 0.00000 0.04847 -0.01393 0.02857 14 R14 0.00233 0.02792 0.00988 0.03530 15 R15 0.00223 -0.01547 0.00000 0.03549 16 R16 -0.34447 -0.38657 0.00000 0.03996 17 A1 -0.01830 0.01984 0.00973 0.04680 18 A2 0.00245 -0.02845 0.00000 0.05975 19 A3 -0.01023 -0.00288 -0.00112 0.06075 20 A4 0.02230 0.07197 0.01582 0.06968 21 A5 0.01426 -0.02780 0.00000 0.08705 22 A6 -0.01273 -0.04504 -0.01298 0.09874 23 A7 -0.10051 -0.16579 0.00000 0.10107 24 A8 -0.11495 0.05742 -0.00850 0.10605 25 A9 -0.03573 -0.00686 0.00000 0.13403 26 A10 0.08245 0.00095 0.00255 0.13484 27 A11 -0.08805 0.15149 -0.00172 0.14672 28 A12 0.21022 -0.01881 0.00000 0.24916 29 A13 -0.03102 0.02676 0.00029 0.31517 30 A14 -0.01981 -0.16434 0.00000 0.31826 31 A15 -0.03581 0.09869 0.00000 0.33400 32 A16 -0.00245 0.02845 -0.00005 0.34051 33 A17 0.01830 -0.01984 -0.00088 0.35419 34 A18 0.01023 0.00288 0.00000 0.38114 35 A19 -0.02230 -0.07197 -0.00026 0.38187 36 A20 -0.01426 0.02780 0.00000 0.38466 37 A21 0.01273 0.04504 -0.00019 0.38663 38 A22 0.11495 -0.05742 0.00000 0.39299 39 A23 0.03573 0.00686 0.00000 0.40001 40 A24 -0.21022 0.01881 0.00061 0.40167 41 A25 0.03102 -0.02676 0.00087 0.46735 42 A26 0.03581 -0.09869 -0.00356 0.68708 43 A27 0.01981 0.16434 0.000001000.00000 44 A28 0.10051 0.16579 0.000001000.00000 45 A29 -0.08245 -0.00095 0.000001000.00000 46 A30 0.08805 -0.15149 0.000001000.00000 47 D1 0.14968 0.04688 0.000001000.00000 48 D2 0.04443 0.05838 0.000001000.00000 49 D3 0.04980 0.00315 0.000001000.00000 50 D4 -0.05545 0.01465 0.000001000.00000 51 D5 -0.02072 -0.09876 0.000001000.00000 52 D6 -0.05707 0.02468 0.000001000.00000 53 D7 -0.27488 -0.05617 0.000001000.00000 54 D8 0.08855 -0.10784 0.000001000.00000 55 D9 0.05220 0.01560 0.000001000.00000 56 D10 -0.16560 -0.06525 0.000001000.00000 57 D11 -0.01873 -0.05992 0.000001000.00000 58 D12 -0.02783 -0.04439 0.000001000.00000 59 D13 -0.02808 -0.05545 0.000001000.00000 60 D14 -0.12165 0.02933 0.000001000.00000 61 D15 -0.13075 0.04486 0.000001000.00000 62 D16 -0.13101 0.03380 0.000001000.00000 63 D17 0.17334 -0.00851 0.000001000.00000 64 D18 0.16424 0.00702 0.000001000.00000 65 D19 0.16399 -0.00404 0.000001000.00000 66 D20 -0.09177 -0.17533 0.000001000.00000 67 D21 0.01348 -0.18683 0.000001000.00000 68 D22 -0.04980 -0.00315 0.000001000.00000 69 D23 0.05545 -0.01465 0.000001000.00000 70 D24 -0.14968 -0.04688 0.000001000.00000 71 D25 -0.04443 -0.05838 0.000001000.00000 72 D26 0.05707 -0.02468 0.000001000.00000 73 D27 0.27488 0.05617 0.000001000.00000 74 D28 -0.05220 -0.01560 0.000001000.00000 75 D29 0.16560 0.06525 0.000001000.00000 76 D30 0.09177 0.17533 0.000001000.00000 77 D31 -0.01348 0.18683 0.000001000.00000 78 D32 0.01873 0.05992 0.000001000.00000 79 D33 0.12165 -0.02933 0.000001000.00000 80 D34 -0.17334 0.00851 0.000001000.00000 81 D35 0.02808 0.05545 0.000001000.00000 82 D36 0.13101 -0.03380 0.000001000.00000 83 D37 -0.16399 0.00404 0.000001000.00000 84 D38 0.02783 0.04439 0.000001000.00000 85 D39 0.13075 -0.04486 0.000001000.00000 86 D40 -0.16424 -0.00702 0.000001000.00000 87 D41 0.02072 0.09876 0.000001000.00000 88 D42 -0.08855 0.10784 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.26728178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03940617 RMS(Int)= 0.00161786 Iteration 2 RMS(Cart)= 0.00135926 RMS(Int)= 0.00085496 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00085496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59350 -0.00042 0.00000 0.00184 0.00188 2.59538 R2 2.02577 0.00000 0.00000 -0.00035 -0.00035 2.02542 R3 2.02880 -0.00007 0.00000 0.00034 0.00034 2.02914 R4 2.58432 0.00114 0.00000 -0.00288 -0.00292 2.58140 R5 2.03610 -0.00150 0.00000 0.00004 0.00004 2.03614 R6 4.78333 -0.00755 0.00000 -0.06452 -0.06452 4.71881 R7 2.03621 -0.00074 0.00000 -0.00168 -0.00168 2.03453 R8 2.04333 -0.00144 0.00000 -0.00210 -0.00210 2.04124 R9 2.59350 -0.00042 0.00000 0.00184 0.00188 2.59538 R10 2.02880 -0.00007 0.00000 0.00034 0.00034 2.02914 R11 2.02577 0.00000 0.00000 -0.00035 -0.00035 2.02542 R12 2.58432 0.00114 0.00000 -0.00288 -0.00292 2.58140 R13 2.03610 -0.00150 0.00000 0.00004 0.00004 2.03614 R14 2.03621 -0.00074 0.00000 -0.00168 -0.00168 2.03453 R15 2.04333 -0.00144 0.00000 -0.00210 -0.00210 2.04124 R16 4.78333 -0.00755 0.00000 -0.06452 -0.06452 4.71881 A1 2.09990 0.00000 0.00000 -0.00435 -0.00446 2.09544 A2 2.10205 0.00003 0.00000 0.00491 0.00505 2.10710 A3 2.04123 0.00003 0.00000 -0.00115 -0.00118 2.04005 A4 2.15448 0.00381 0.00000 0.02070 0.02067 2.17515 A5 2.04775 -0.00132 0.00000 -0.01219 -0.01219 2.03556 A6 2.05257 -0.00274 0.00000 -0.00643 -0.00645 2.04613 A7 1.63983 0.00139 0.00000 0.00928 0.00844 1.64827 A8 2.20115 -0.00891 0.00000 -0.02506 -0.02611 2.17504 A9 2.20082 -0.00127 0.00000 -0.00470 -0.00690 2.19392 A10 1.38233 0.00785 0.00000 0.05334 0.05502 1.43736 A11 2.07661 -0.01301 0.00000 -0.08222 -0.08276 1.99386 A12 1.78960 0.01155 0.00000 0.03949 0.04254 1.83214 A13 1.60474 0.00528 0.00000 0.01794 0.01792 1.62265 A14 1.67882 -0.00506 0.00000 -0.01909 -0.01916 1.65966 A15 1.69447 -0.00057 0.00000 0.00275 0.00284 1.69731 A16 2.10205 0.00003 0.00000 0.00491 0.00505 2.10710 A17 2.09990 0.00000 0.00000 -0.00435 -0.00446 2.09544 A18 2.04123 0.00003 0.00000 -0.00115 -0.00118 2.04005 A19 2.15448 0.00381 0.00000 0.02070 0.02067 2.17515 A20 2.04775 -0.00132 0.00000 -0.01219 -0.01219 2.03556 A21 2.05257 -0.00274 0.00000 -0.00643 -0.00645 2.04613 A22 2.20115 -0.00891 0.00000 -0.02506 -0.02611 2.17504 A23 2.20082 -0.00127 0.00000 -0.00470 -0.00690 2.19392 A24 1.78960 0.01155 0.00000 0.03949 0.04254 1.83214 A25 1.60474 0.00528 0.00000 0.01794 0.01792 1.62265 A26 1.69447 -0.00057 0.00000 0.00275 0.00284 1.69731 A27 1.67882 -0.00506 0.00000 -0.01909 -0.01916 1.65966 A28 1.63983 0.00139 0.00000 0.00928 0.00844 1.64827 A29 1.38233 0.00785 0.00000 0.05334 0.05502 1.43736 A30 2.07661 -0.01301 0.00000 -0.08222 -0.08276 1.99386 D1 -3.09197 -0.00327 0.00000 -0.00379 -0.00386 -3.09583 D2 0.30988 -0.00171 0.00000 -0.01191 -0.01193 0.29794 D3 -0.25953 -0.00303 0.00000 -0.00623 -0.00629 -0.26582 D4 -3.14087 -0.00147 0.00000 -0.01435 -0.01437 3.12795 D5 -1.49259 0.00761 0.00000 0.03811 0.03806 -1.45453 D6 -2.88034 -0.00371 0.00000 -0.03640 -0.03620 -2.91655 D7 0.78775 -0.01050 0.00000 -0.07340 -0.07363 0.71412 D8 1.38807 0.00624 0.00000 0.04547 0.04542 1.43349 D9 0.00032 -0.00508 0.00000 -0.02904 -0.02885 -0.02852 D10 -2.61477 -0.01187 0.00000 -0.06604 -0.06627 -2.68104 D11 0.01939 -0.00002 0.00000 -0.01447 -0.01418 0.00521 D12 2.12952 0.00026 0.00000 -0.00887 -0.00865 2.12087 D13 -2.09027 -0.00083 0.00000 -0.01333 -0.01309 -2.10335 D14 2.21914 -0.00978 0.00000 -0.04458 -0.04326 2.17588 D15 -1.95392 -0.00950 0.00000 -0.03898 -0.03773 -1.99165 D16 0.10948 -0.01060 0.00000 -0.04344 -0.04217 0.06731 D17 -2.34574 0.00909 0.00000 0.03822 0.03665 -2.30909 D18 -0.23562 0.00937 0.00000 0.04382 0.04218 -0.19343 D19 1.82778 0.00828 0.00000 0.03936 0.03775 1.86553 D20 1.45685 -0.00577 0.00000 -0.01716 -0.01724 1.43961 D21 -1.42448 -0.00420 0.00000 -0.02528 -0.02532 -1.44980 D22 -0.25953 -0.00303 0.00000 -0.00623 -0.00629 -0.26582 D23 -3.14087 -0.00147 0.00000 -0.01435 -0.01437 3.12795 D24 -3.09197 -0.00327 0.00000 -0.00379 -0.00386 -3.09583 D25 0.30988 -0.00171 0.00000 -0.01191 -0.01193 0.29794 D26 -2.88034 -0.00371 0.00000 -0.03640 -0.03620 -2.91655 D27 0.78775 -0.01050 0.00000 -0.07340 -0.07363 0.71412 D28 0.00032 -0.00508 0.00000 -0.02904 -0.02885 -0.02852 D29 -2.61477 -0.01187 0.00000 -0.06604 -0.06627 -2.68104 D30 1.45685 -0.00577 0.00000 -0.01716 -0.01724 1.43961 D31 -1.42448 -0.00420 0.00000 -0.02528 -0.02532 -1.44980 D32 0.01939 -0.00002 0.00000 -0.01447 -0.01418 0.00521 D33 2.21914 -0.00978 0.00000 -0.04458 -0.04326 2.17588 D34 -2.34574 0.00909 0.00000 0.03822 0.03665 -2.30909 D35 -2.09027 -0.00083 0.00000 -0.01333 -0.01309 -2.10335 D36 0.10948 -0.01060 0.00000 -0.04344 -0.04217 0.06731 D37 1.82778 0.00828 0.00000 0.03936 0.03775 1.86553 D38 2.12952 0.00026 0.00000 -0.00887 -0.00865 2.12087 D39 -1.95392 -0.00950 0.00000 -0.03898 -0.03773 -1.99165 D40 -0.23562 0.00937 0.00000 0.04382 0.04218 -0.19343 D41 -1.49259 0.00761 0.00000 0.03811 0.03806 -1.45453 D42 1.38807 0.00624 0.00000 0.04547 0.04542 1.43349 Item Value Threshold Converged? Maximum Force 0.013013 0.000450 NO RMS Force 0.006011 0.000300 NO Maximum Displacement 0.169816 0.001800 NO RMS Displacement 0.039446 0.001200 NO Predicted change in Energy=-1.597250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070399 -0.371605 0.068705 2 6 0 0.042497 0.292661 1.265485 3 6 0 1.206691 0.439780 1.964780 4 6 0 1.050482 -1.792922 3.072066 5 6 0 -0.129434 -2.102868 2.441187 6 6 0 -0.223645 -2.605292 1.174419 7 1 0 -1.013768 -0.406926 -0.438811 8 1 0 -0.875793 0.511073 1.785103 9 1 0 -1.031278 -1.716876 2.886888 10 1 0 -1.136078 -2.663963 0.605952 11 1 0 0.421507 -3.357812 0.745152 12 1 0 0.801656 -0.611415 -0.510085 13 1 0 1.269048 0.780733 2.984091 14 1 0 2.175145 0.656477 1.538261 15 1 0 1.987427 -2.153819 2.691442 16 1 0 1.041707 -1.441427 4.084557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373418 0.000000 3 C 2.425780 1.366018 0.000000 4 C 3.506663 2.937588 2.497086 0.000000 5 C 2.937588 2.674022 2.911572 1.373418 0.000000 6 C 2.497086 2.911572 3.455864 2.425780 1.366018 7 H 1.071805 2.123615 3.380030 4.302135 3.457261 8 H 2.091363 1.077480 2.091436 3.267292 2.796459 9 H 3.267292 2.796459 3.241906 2.091363 1.077480 10 H 2.584417 3.250485 4.119248 3.409028 2.167083 11 H 3.101126 3.706797 4.065183 2.873850 2.180586 12 H 1.073773 2.132211 2.719196 3.780169 3.435312 13 H 3.409028 2.167083 1.076630 2.584417 3.250485 14 H 2.873850 2.180586 1.080175 3.101126 3.706797 15 H 3.780169 3.435312 2.804343 1.073773 2.132211 16 H 4.302135 3.457261 2.838946 1.071805 2.123615 6 7 8 9 10 6 C 0.000000 7 H 2.838946 0.000000 8 H 3.241906 2.409886 0.000000 9 H 2.091436 3.574430 2.490354 0.000000 10 H 1.076630 2.490121 3.396910 2.471969 0.000000 11 H 1.080175 3.488482 4.211027 3.064358 1.710811 12 H 2.804343 1.828294 3.056419 4.015112 3.035343 13 H 4.119248 4.282294 2.471969 3.396910 4.827640 14 H 4.065183 3.899847 3.064358 4.211027 4.781080 15 H 2.719196 4.675178 4.015112 3.056419 3.790224 16 H 3.380030 5.075040 3.574430 2.409886 4.282294 11 12 13 14 15 11 H 0.000000 12 H 3.043490 0.000000 13 H 4.781080 3.790224 0.000000 14 H 4.451829 2.773039 1.710811 0.000000 15 H 2.773039 3.746310 3.035343 3.043490 0.000000 16 H 3.899847 4.675178 2.490121 3.488482 1.828294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567704 1.658880 -0.196055 2 6 0 0.567704 1.210500 0.433293 3 6 0 1.617957 0.606602 -0.197803 4 6 0 0.567704 -1.658880 -0.196055 5 6 0 -0.567704 -1.210500 0.433293 6 6 0 -1.617957 -0.606602 -0.197803 7 1 0 -1.330129 2.160964 0.365537 8 1 0 0.524722 1.129217 1.506843 9 1 0 -0.524722 -1.129217 1.506843 10 1 0 -2.412468 -0.080778 0.303588 11 1 0 -2.035329 -0.901184 -1.149539 12 1 0 -0.593434 1.776667 -1.263038 13 1 0 2.412468 0.080778 0.303588 14 1 0 2.035329 0.901184 -1.149539 15 1 0 0.593434 -1.776667 -1.263038 16 1 0 1.330129 -2.160964 0.365537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4364193 3.2841771 2.1667028 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.8103265425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.556576619 A.U. after 10 cycles Convg = 0.9483D-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 0.005491625 -0.005470656 0.006996196 2 6 -0.001394958 0.006644695 -0.007405728 3 6 0.019036892 0.006902567 0.028813409 4 6 -0.000320735 0.003753582 -0.009738611 5 6 0.001863851 -0.006800398 0.007157048 6 6 -0.016933599 -0.007600998 -0.029928903 7 1 0.000022135 -0.002937520 -0.000013452 8 1 0.000907279 -0.001871526 0.000285837 9 1 0.001072035 0.001214264 -0.001335579 10 1 -0.010246893 0.001578821 0.017633320 11 1 0.020671446 0.017814142 0.004100368 12 1 -0.000190740 0.000400028 -0.000181134 13 1 -0.018675065 0.008025163 -0.002294376 14 1 -0.002588919 -0.023818725 -0.013690551 15 1 -0.000136249 -0.000291446 0.000354554 16 1 0.001421897 0.002458007 -0.000752400 ------------------------------------------------------------------- Cartesian Forces: Max 0.029928903 RMS 0.010494828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012374765 RMS 0.005269785 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 17 18 19 Eigenvalues --- -0.29551 -0.03752 -0.02232 -0.01762 -0.00736 Eigenvalues --- 0.00239 0.00632 0.01590 0.01866 0.01955 Eigenvalues --- 0.02329 0.02361 0.03036 0.03541 0.03712 Eigenvalues --- 0.03964 0.04617 0.05970 0.06098 0.07147 Eigenvalues --- 0.08636 0.09921 0.10103 0.10374 0.13275 Eigenvalues --- 0.13688 0.14724 0.24910 0.31542 0.31815 Eigenvalues --- 0.33398 0.34029 0.35414 0.38114 0.38186 Eigenvalues --- 0.38466 0.38663 0.39304 0.39945 0.40167 Eigenvalues --- 0.46728 0.684871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24812 -0.00508 -0.00182 -0.26641 -0.04849 R6 R7 R8 R9 R10 1 0.39142 -0.02780 0.01533 -0.24812 0.00182 R11 R12 R13 R14 R15 1 0.00508 0.26641 0.04849 0.02780 -0.01533 R16 A1 A2 A3 A4 1 -0.39142 0.02102 -0.02937 -0.00327 0.07465 A5 A6 A7 A8 A9 1 -0.02802 -0.04704 -0.16530 0.06502 -0.01095 A10 A11 A12 A13 A14 1 -0.00559 0.14464 -0.02312 0.02622 -0.16223 A15 A16 A17 A18 A19 1 0.09762 0.02937 -0.02102 0.00327 -0.07465 A20 A21 A22 A23 A24 1 0.02802 0.04704 -0.06502 0.01095 0.02312 A25 A26 A27 A28 A29 1 -0.02622 -0.09762 0.16223 0.16530 0.00559 A30 D1 D2 D3 D4 1 -0.14464 0.04719 0.05709 0.00325 0.01315 D5 D6 D7 D8 D9 1 -0.09983 0.02018 -0.06160 -0.10715 0.01286 D10 D11 D12 D13 D14 1 -0.06892 -0.05731 -0.04268 -0.05393 0.02639 D15 D16 D17 D18 D19 1 0.04102 0.02977 -0.00624 0.00839 -0.00287 D20 D21 D22 D23 D24 1 -0.17338 -0.18328 -0.00325 -0.01315 -0.04719 D25 D26 D27 D28 D29 1 -0.05709 -0.02018 0.06160 -0.01286 0.06892 D30 D31 D32 D33 D34 1 0.17338 0.18328 0.05731 -0.02639 0.00624 D35 D36 D37 D38 D39 1 0.05393 -0.02977 0.00287 0.04268 -0.04102 D40 D41 D42 1 -0.00839 0.09983 0.10715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02876 0.24812 0.00000 -0.29551 2 R2 0.00252 -0.00508 0.00000 -0.03752 3 R3 0.00210 -0.00182 0.00000 -0.02232 4 R4 -0.05059 -0.26641 -0.02422 -0.01762 5 R5 0.00000 -0.04849 0.00000 -0.00736 6 R6 0.34969 0.39142 0.01091 0.00239 7 R7 -0.00236 -0.02780 0.00000 0.00632 8 R8 -0.00226 0.01533 0.00838 0.01590 9 R9 -0.02876 -0.24812 -0.02000 0.01866 10 R10 -0.00210 0.00182 0.00000 0.01955 11 R11 -0.00252 0.00508 0.00000 0.02329 12 R12 0.05059 0.26641 -0.01377 0.02361 13 R13 0.00000 0.04849 0.01728 0.03036 14 R14 0.00236 0.02780 0.00000 0.03541 15 R15 0.00226 -0.01533 0.01904 0.03712 16 R16 -0.34969 -0.39142 0.00000 0.03964 17 A1 -0.01850 0.02102 0.00058 0.04617 18 A2 0.00221 -0.02937 0.00000 0.05970 19 A3 -0.01015 -0.00327 -0.00173 0.06098 20 A4 0.02231 0.07465 -0.01603 0.07147 21 A5 0.01245 -0.02802 0.00000 0.08636 22 A6 -0.01149 -0.04704 -0.01187 0.09921 23 A7 -0.10389 -0.16530 0.00000 0.10103 24 A8 -0.11347 0.06502 -0.00333 0.10374 25 A9 -0.05123 -0.01095 0.00000 0.13275 26 A10 0.07969 -0.00559 0.00021 0.13688 27 A11 -0.08931 0.14464 0.00020 0.14724 28 A12 0.22339 -0.02312 0.00000 0.24910 29 A13 -0.02963 0.02622 -0.00053 0.31542 30 A14 -0.02294 -0.16223 0.00000 0.31815 31 A15 -0.03482 0.09762 0.00000 0.33398 32 A16 -0.00221 0.02937 -0.00086 0.34029 33 A17 0.01850 -0.02102 -0.00104 0.35414 34 A18 0.01015 0.00327 0.00000 0.38114 35 A19 -0.02231 -0.07465 -0.00021 0.38186 36 A20 -0.01245 0.02802 0.00000 0.38466 37 A21 0.01149 0.04704 -0.00013 0.38663 38 A22 0.11347 -0.06502 0.00000 0.39304 39 A23 0.05123 0.01095 0.00000 0.39945 40 A24 -0.22339 0.02312 -0.00020 0.40167 41 A25 0.02963 -0.02622 -0.00002 0.46728 42 A26 0.03482 -0.09762 -0.00159 0.68487 43 A27 0.02294 0.16223 0.000001000.00000 44 A28 0.10389 0.16530 0.000001000.00000 45 A29 -0.07969 0.00559 0.000001000.00000 46 A30 0.08931 -0.14464 0.000001000.00000 47 D1 0.15267 0.04719 0.000001000.00000 48 D2 0.04502 0.05709 0.000001000.00000 49 D3 0.05213 0.00325 0.000001000.00000 50 D4 -0.05552 0.01315 0.000001000.00000 51 D5 -0.02745 -0.09983 0.000001000.00000 52 D6 -0.05270 0.02018 0.000001000.00000 53 D7 -0.27485 -0.06160 0.000001000.00000 54 D8 0.08397 -0.10715 0.000001000.00000 55 D9 0.05872 0.01286 0.000001000.00000 56 D10 -0.16343 -0.06892 0.000001000.00000 57 D11 -0.01503 -0.05731 0.000001000.00000 58 D12 -0.02392 -0.04268 0.000001000.00000 59 D13 -0.02380 -0.05393 0.000001000.00000 60 D14 -0.11796 0.02639 0.000001000.00000 61 D15 -0.12685 0.04102 0.000001000.00000 62 D16 -0.12673 0.02977 0.000001000.00000 63 D17 0.16450 -0.00624 0.000001000.00000 64 D18 0.15561 0.00839 0.000001000.00000 65 D19 0.15573 -0.00287 0.000001000.00000 66 D20 -0.09727 -0.17338 0.000001000.00000 67 D21 0.01038 -0.18328 0.000001000.00000 68 D22 -0.05213 -0.00325 0.000001000.00000 69 D23 0.05552 -0.01315 0.000001000.00000 70 D24 -0.15267 -0.04719 0.000001000.00000 71 D25 -0.04502 -0.05709 0.000001000.00000 72 D26 0.05270 -0.02018 0.000001000.00000 73 D27 0.27485 0.06160 0.000001000.00000 74 D28 -0.05872 -0.01286 0.000001000.00000 75 D29 0.16343 0.06892 0.000001000.00000 76 D30 0.09727 0.17338 0.000001000.00000 77 D31 -0.01038 0.18328 0.000001000.00000 78 D32 0.01503 0.05731 0.000001000.00000 79 D33 0.11796 -0.02639 0.000001000.00000 80 D34 -0.16450 0.00624 0.000001000.00000 81 D35 0.02380 0.05393 0.000001000.00000 82 D36 0.12673 -0.02977 0.000001000.00000 83 D37 -0.15573 0.00287 0.000001000.00000 84 D38 0.02392 0.04268 0.000001000.00000 85 D39 0.12685 -0.04102 0.000001000.00000 86 D40 -0.15561 -0.00839 0.000001000.00000 87 D41 0.02745 0.09983 0.000001000.00000 88 D42 -0.08397 0.10715 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-4.53865027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.04444242 RMS(Int)= 0.00157049 Iteration 2 RMS(Cart)= 0.00147175 RMS(Int)= 0.00062304 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00062304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59538 -0.00152 0.00000 0.00135 0.00130 2.59669 R2 2.02542 0.00008 0.00000 0.00065 0.00065 2.02607 R3 2.02914 -0.00015 0.00000 -0.00001 -0.00001 2.02913 R4 2.58140 0.00172 0.00000 0.00398 0.00402 2.58542 R5 2.03614 -0.00101 0.00000 0.00214 0.00214 2.03828 R6 4.71881 -0.00812 0.00000 -0.09870 -0.09870 4.62011 R7 2.03453 -0.00071 0.00000 -0.00029 -0.00029 2.03424 R8 2.04124 -0.00169 0.00000 -0.00236 -0.00236 2.03888 R9 2.59538 -0.00152 0.00000 0.00135 0.00130 2.59669 R10 2.02914 -0.00015 0.00000 -0.00001 -0.00001 2.02913 R11 2.02542 0.00008 0.00000 0.00065 0.00065 2.02607 R12 2.58140 0.00172 0.00000 0.00398 0.00402 2.58542 R13 2.03614 -0.00101 0.00000 0.00214 0.00214 2.03828 R14 2.03453 -0.00071 0.00000 -0.00029 -0.00029 2.03424 R15 2.04124 -0.00169 0.00000 -0.00236 -0.00236 2.03888 R16 4.71881 -0.00812 0.00000 -0.09870 -0.09870 4.62011 A1 2.09544 0.00003 0.00000 -0.00107 -0.00140 2.09404 A2 2.10710 -0.00009 0.00000 -0.00145 -0.00135 2.10574 A3 2.04005 0.00000 0.00000 -0.00115 -0.00108 2.03898 A4 2.17515 -0.00104 0.00000 -0.02672 -0.02671 2.14844 A5 2.03556 0.00150 0.00000 0.00611 0.00588 2.04144 A6 2.04613 -0.00087 0.00000 0.01379 0.01355 2.05968 A7 1.64827 0.00206 0.00000 0.03388 0.03424 1.68250 A8 2.17504 -0.00668 0.00000 -0.00413 -0.00576 2.16928 A9 2.19392 -0.00227 0.00000 -0.02100 -0.02182 2.17209 A10 1.43736 0.00772 0.00000 0.04708 0.04724 1.48460 A11 1.99386 -0.01237 0.00000 -0.08097 -0.08169 1.91217 A12 1.83214 0.01001 0.00000 0.02658 0.02874 1.86088 A13 1.62265 0.00506 0.00000 0.02652 0.02718 1.64984 A14 1.65966 -0.00483 0.00000 -0.02510 -0.02517 1.63449 A15 1.69731 -0.00019 0.00000 0.01006 0.00961 1.70692 A16 2.10710 -0.00009 0.00000 -0.00145 -0.00135 2.10574 A17 2.09544 0.00003 0.00000 -0.00107 -0.00140 2.09404 A18 2.04005 0.00000 0.00000 -0.00115 -0.00108 2.03898 A19 2.17515 -0.00104 0.00000 -0.02672 -0.02671 2.14844 A20 2.03556 0.00150 0.00000 0.00611 0.00588 2.04144 A21 2.04613 -0.00087 0.00000 0.01379 0.01355 2.05968 A22 2.17504 -0.00668 0.00000 -0.00413 -0.00576 2.16928 A23 2.19392 -0.00227 0.00000 -0.02100 -0.02182 2.17209 A24 1.83214 0.01001 0.00000 0.02658 0.02874 1.86088 A25 1.62265 0.00506 0.00000 0.02652 0.02718 1.64984 A26 1.69731 -0.00019 0.00000 0.01006 0.00961 1.70692 A27 1.65966 -0.00483 0.00000 -0.02510 -0.02517 1.63449 A28 1.64827 0.00206 0.00000 0.03388 0.03424 1.68250 A29 1.43736 0.00772 0.00000 0.04708 0.04724 1.48460 A30 1.99386 -0.01237 0.00000 -0.08097 -0.08169 1.91217 D1 -3.09583 -0.00327 0.00000 -0.02063 -0.02031 -3.11614 D2 0.29794 -0.00125 0.00000 0.00913 0.00916 0.30710 D3 -0.26582 -0.00348 0.00000 -0.03455 -0.03445 -0.30027 D4 3.12795 -0.00147 0.00000 -0.00479 -0.00498 3.12297 D5 -1.45453 0.00735 0.00000 0.06028 0.06002 -1.39451 D6 -2.91655 -0.00343 0.00000 -0.02016 -0.02039 -2.93694 D7 0.71412 -0.00894 0.00000 -0.03104 -0.03091 0.68321 D8 1.43349 0.00564 0.00000 0.02931 0.02917 1.46267 D9 -0.02852 -0.00514 0.00000 -0.05113 -0.05124 -0.07976 D10 -2.68104 -0.01065 0.00000 -0.06202 -0.06176 -2.74280 D11 0.00521 -0.00043 0.00000 -0.01582 -0.01593 -0.01072 D12 2.12087 -0.00038 0.00000 -0.01657 -0.01689 2.10398 D13 -2.10335 -0.00134 0.00000 -0.02085 -0.02126 -2.12462 D14 2.17588 -0.00738 0.00000 -0.02359 -0.02222 2.15366 D15 -1.99165 -0.00734 0.00000 -0.02434 -0.02317 -2.01482 D16 0.06731 -0.00829 0.00000 -0.02862 -0.02754 0.03977 D17 -2.30909 0.00734 0.00000 0.02859 0.02789 -2.28120 D18 -0.19343 0.00739 0.00000 0.02783 0.02694 -0.16650 D19 1.86553 0.00643 0.00000 0.02355 0.02256 1.88809 D20 1.43961 -0.00607 0.00000 -0.04803 -0.04764 1.39198 D21 -1.44980 -0.00406 0.00000 -0.01827 -0.01816 -1.46796 D22 -0.26582 -0.00348 0.00000 -0.03455 -0.03445 -0.30027 D23 3.12795 -0.00147 0.00000 -0.00479 -0.00498 3.12297 D24 -3.09583 -0.00327 0.00000 -0.02063 -0.02031 -3.11614 D25 0.29794 -0.00125 0.00000 0.00913 0.00916 0.30710 D26 -2.91655 -0.00343 0.00000 -0.02016 -0.02039 -2.93694 D27 0.71412 -0.00894 0.00000 -0.03104 -0.03091 0.68321 D28 -0.02852 -0.00514 0.00000 -0.05113 -0.05124 -0.07976 D29 -2.68104 -0.01065 0.00000 -0.06202 -0.06176 -2.74280 D30 1.43961 -0.00607 0.00000 -0.04803 -0.04764 1.39198 D31 -1.44980 -0.00406 0.00000 -0.01827 -0.01816 -1.46796 D32 0.00521 -0.00043 0.00000 -0.01582 -0.01593 -0.01072 D33 2.17588 -0.00738 0.00000 -0.02359 -0.02222 2.15366 D34 -2.30909 0.00734 0.00000 0.02859 0.02789 -2.28120 D35 -2.10335 -0.00134 0.00000 -0.02085 -0.02126 -2.12462 D36 0.06731 -0.00829 0.00000 -0.02862 -0.02754 0.03977 D37 1.86553 0.00643 0.00000 0.02355 0.02256 1.88809 D38 2.12087 -0.00038 0.00000 -0.01657 -0.01689 2.10398 D39 -1.99165 -0.00734 0.00000 -0.02434 -0.02317 -2.01482 D40 -0.19343 0.00739 0.00000 0.02783 0.02694 -0.16650 D41 -1.45453 0.00735 0.00000 0.06028 0.06002 -1.39451 D42 1.43349 0.00564 0.00000 0.02931 0.02917 1.46267 Item Value Threshold Converged? Maximum Force 0.012375 0.000450 NO RMS Force 0.005270 0.000300 NO Maximum Displacement 0.216786 0.001800 NO RMS Displacement 0.044626 0.001200 NO Predicted change in Energy=-1.315597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062360 -0.389892 0.084942 2 6 0 0.030790 0.310362 1.263560 3 6 0 1.191459 0.415775 1.980188 4 6 0 1.050348 -1.777260 3.051637 5 6 0 -0.141534 -2.112664 2.455738 6 6 0 -0.230594 -2.573921 1.170775 7 1 0 -0.992135 -0.420394 -0.448064 8 1 0 -0.894458 0.560663 1.758204 9 1 0 -1.042604 -1.756507 2.929693 10 1 0 -1.152660 -2.671078 0.623828 11 1 0 0.470477 -3.257519 0.717697 12 1 0 0.820635 -0.655063 -0.465494 13 1 0 1.251567 0.799158 2.984280 14 1 0 2.169619 0.541759 1.542676 15 1 0 1.982567 -2.114860 2.639362 16 1 0 1.064647 -1.442760 4.070171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374108 0.000000 3 C 2.411041 1.368145 0.000000 4 C 3.458929 2.931704 2.444855 0.000000 5 C 2.931704 2.705927 2.897589 1.374108 0.000000 6 C 2.444855 2.897589 3.408176 2.411041 1.368145 7 H 1.072151 2.123684 3.371004 4.273257 3.466896 8 H 2.096604 1.078614 2.102693 3.304712 2.863586 9 H 3.304712 2.863586 3.257516 2.096604 1.078614 10 H 2.585142 3.270901 4.106490 3.398000 2.165663 11 H 2.984557 3.636079 3.950543 2.823950 2.169341 12 H 1.073768 2.132025 2.695471 3.698960 3.403523 13 H 3.398000 2.165663 1.076474 2.585142 3.270901 14 H 2.823950 2.169341 1.078928 2.984557 3.636079 15 H 3.698960 3.403523 2.732119 1.073768 2.132025 16 H 4.273257 3.466896 2.799690 1.072151 2.123684 6 7 8 9 10 6 C 0.000000 7 H 2.799690 0.000000 8 H 3.257516 2.416534 0.000000 9 H 2.102693 3.632766 2.600695 0.000000 10 H 1.076474 2.498059 3.434768 2.483055 0.000000 11 H 1.078928 3.398163 4.186194 3.071706 1.728380 12 H 2.732119 1.827980 3.060126 4.026430 3.024042 13 H 4.106490 4.278141 2.483055 3.434768 4.836794 14 H 3.950543 3.858170 3.071706 4.186194 4.712126 15 H 2.695471 4.610018 4.026430 3.060126 3.768475 16 H 3.371004 5.068533 3.632766 2.416534 4.278141 11 12 13 14 15 11 H 0.000000 12 H 2.880162 0.000000 13 H 4.712126 3.768475 0.000000 14 H 4.242899 2.699053 1.728380 0.000000 15 H 2.699053 3.622323 3.024042 2.880162 0.000000 16 H 3.858170 4.610018 2.498059 3.398163 1.827980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570843 1.632539 -0.205601 2 6 0 0.570843 1.226641 0.442452 3 6 0 1.600595 0.584818 -0.189604 4 6 0 0.570843 -1.632539 -0.205601 5 6 0 -0.570843 -1.226641 0.442452 6 6 0 -1.600595 -0.584818 -0.189604 7 1 0 -1.337206 2.152763 0.334364 8 1 0 0.533567 1.185837 1.519649 9 1 0 -0.533567 -1.185837 1.519649 10 1 0 -2.416323 -0.100138 0.318796 11 1 0 -1.953996 -0.826103 -1.180045 12 1 0 -0.594074 1.710960 -1.276249 13 1 0 2.416323 0.100138 0.318796 14 1 0 1.953996 0.826103 -1.180045 15 1 0 0.594074 -1.710960 -1.276249 16 1 0 1.337206 -2.152763 0.334364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4678159 3.3332955 2.2046093 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.6450484206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.568911953 A.U. after 10 cycles Convg = 0.5946D-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 0.002019969 -0.007101199 0.006745642 2 6 0.001335847 0.003047454 -0.006180630 3 6 0.015520480 0.004770843 0.027432296 4 6 -0.000869538 0.006719181 -0.007355780 5 6 0.003840886 -0.004766468 0.003435118 6 6 -0.016401004 -0.004478451 -0.026965305 7 1 0.000275655 -0.002644145 -0.000390370 8 1 0.002171440 -0.000871499 -0.000190768 9 1 0.001510811 -0.000351250 -0.001762137 10 1 -0.008149273 -0.000144452 0.015589226 11 1 0.016181076 0.016418658 0.003461734 12 1 -0.000134526 0.000794203 -0.000305451 13 1 -0.015377306 0.007956817 -0.003111756 14 1 -0.003399525 -0.020662970 -0.010240511 15 1 -0.000205032 -0.000681448 0.000485538 16 1 0.001680041 0.001994726 -0.000646845 ------------------------------------------------------------------- Cartesian Forces: Max 0.027432296 RMS 0.009200932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011271591 RMS 0.004793235 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 18 19 20 Eigenvalues --- -0.29514 -0.03713 -0.02211 -0.00754 0.00071 Eigenvalues --- 0.00628 0.00643 0.01106 0.01753 0.01952 Eigenvalues --- 0.02260 0.02319 0.02875 0.03518 0.03536 Eigenvalues --- 0.03945 0.04578 0.05960 0.06091 0.06966 Eigenvalues --- 0.08585 0.09978 0.10041 0.10445 0.13197 Eigenvalues --- 0.13614 0.15035 0.24832 0.31539 0.31797 Eigenvalues --- 0.33385 0.33966 0.35405 0.38113 0.38184 Eigenvalues --- 0.38463 0.38663 0.39301 0.39905 0.40154 Eigenvalues --- 0.46771 0.683881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24786 -0.00507 -0.00185 -0.26758 -0.04839 R6 R7 R8 R9 R10 1 0.39617 -0.02774 0.01524 -0.24786 0.00185 R11 R12 R13 R14 R15 1 0.00507 0.26758 0.04839 0.02774 -0.01524 R16 A1 A2 A3 A4 1 -0.39617 0.02197 -0.02887 -0.00468 0.07746 A5 A6 A7 A8 A9 1 -0.02949 -0.04852 -0.16721 0.07251 -0.01465 A10 A11 A12 A13 A14 1 -0.00756 0.13882 -0.02612 0.03179 -0.16253 A15 A16 A17 A18 A19 1 0.09388 0.02887 -0.02197 0.00468 -0.07746 A20 A21 A22 A23 A24 1 0.02949 0.04852 -0.07251 0.01465 0.02612 A25 A26 A27 A28 A29 1 -0.03179 -0.09388 0.16253 0.16721 0.00756 A30 D1 D2 D3 D4 1 -0.13882 0.04481 0.05594 0.00280 0.01393 D5 D6 D7 D8 D9 1 -0.09676 0.01922 -0.06327 -0.10485 0.01114 D10 D11 D12 D13 D14 1 -0.07136 -0.05069 -0.03894 -0.05124 0.02650 D15 D16 D17 D18 D19 1 0.03825 0.02595 -0.00226 0.00949 -0.00281 D20 D21 D22 D23 D24 1 -0.16966 -0.18078 -0.00280 -0.01393 -0.04481 D25 D26 D27 D28 D29 1 -0.05594 -0.01922 0.06327 -0.01114 0.07136 D30 D31 D32 D33 D34 1 0.16966 0.18078 0.05069 -0.02650 0.00226 D35 D36 D37 D38 D39 1 0.05124 -0.02595 0.00281 0.03894 -0.03825 D40 D41 D42 1 -0.00949 0.09676 0.10485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02811 0.24786 0.00000 -0.29514 2 R2 0.00255 -0.00507 0.00000 -0.03713 3 R3 0.00212 -0.00185 0.00000 -0.02211 4 R4 -0.05252 -0.26758 0.00000 -0.00754 5 R5 0.00000 -0.04839 0.01272 0.00071 6 R6 0.35117 0.39617 0.00000 0.00628 7 R7 -0.00239 -0.02774 -0.03027 0.00643 8 R8 -0.00229 0.01524 -0.01880 0.01106 9 R9 -0.02811 -0.24786 -0.01162 0.01753 10 R10 -0.00212 0.00185 0.00000 0.01952 11 R11 -0.00255 0.00507 -0.00663 0.02260 12 R12 0.05252 0.26758 0.00000 0.02319 13 R13 0.00000 0.04839 0.01192 0.02875 14 R14 0.00239 0.02774 0.00549 0.03518 15 R15 0.00229 -0.01524 0.00000 0.03536 16 R16 -0.35117 -0.39617 0.00000 0.03945 17 A1 -0.02026 0.02197 0.00110 0.04578 18 A2 0.00313 -0.02887 0.00000 0.05960 19 A3 -0.01046 -0.00468 -0.00118 0.06091 20 A4 0.02359 0.07746 -0.01062 0.06966 21 A5 0.01532 -0.02949 0.00000 0.08585 22 A6 -0.01224 -0.04852 0.00000 0.09978 23 A7 -0.10762 -0.16721 -0.00736 0.10041 24 A8 -0.11196 0.07251 -0.00751 0.10445 25 A9 -0.06018 -0.01465 0.00000 0.13197 26 A10 0.07998 -0.00756 0.00054 0.13614 27 A11 -0.09193 0.13882 -0.00004 0.15035 28 A12 0.23303 -0.02612 0.00000 0.24832 29 A13 -0.02577 0.03179 -0.00016 0.31539 30 A14 -0.02762 -0.16253 0.00000 0.31797 31 A15 -0.03422 0.09388 0.00000 0.33385 32 A16 -0.00313 0.02887 -0.00046 0.33966 33 A17 0.02026 -0.02197 -0.00002 0.35405 34 A18 0.01046 0.00468 0.00000 0.38113 35 A19 -0.02359 -0.07746 -0.00022 0.38184 36 A20 -0.01532 0.02949 0.00000 0.38463 37 A21 0.01224 0.04852 -0.00020 0.38663 38 A22 0.11196 -0.07251 0.00000 0.39301 39 A23 0.06018 0.01465 0.00000 0.39905 40 A24 -0.23303 0.02612 -0.00009 0.40154 41 A25 0.02577 -0.03179 0.00174 0.46771 42 A26 0.03422 -0.09388 -0.00316 0.68388 43 A27 0.02762 0.16253 0.000001000.00000 44 A28 0.10762 0.16721 0.000001000.00000 45 A29 -0.07998 0.00756 0.000001000.00000 46 A30 0.09193 -0.13882 0.000001000.00000 47 D1 0.15375 0.04481 0.000001000.00000 48 D2 0.04662 0.05594 0.000001000.00000 49 D3 0.05362 0.00280 0.000001000.00000 50 D4 -0.05351 0.01393 0.000001000.00000 51 D5 -0.03081 -0.09676 0.000001000.00000 52 D6 -0.04442 0.01922 0.000001000.00000 53 D7 -0.27353 -0.06327 0.000001000.00000 54 D8 0.08162 -0.10485 0.000001000.00000 55 D9 0.06800 0.01114 0.000001000.00000 56 D10 -0.16111 -0.07136 0.000001000.00000 57 D11 -0.01062 -0.05069 0.000001000.00000 58 D12 -0.02057 -0.03894 0.000001000.00000 59 D13 -0.02002 -0.05124 0.000001000.00000 60 D14 -0.11409 0.02650 0.000001000.00000 61 D15 -0.12404 0.03825 0.000001000.00000 62 D16 -0.12350 0.02595 0.000001000.00000 63 D17 0.15976 -0.00226 0.000001000.00000 64 D18 0.14982 0.00949 0.000001000.00000 65 D19 0.15036 -0.00281 0.000001000.00000 66 D20 -0.10211 -0.16966 0.000001000.00000 67 D21 0.00502 -0.18078 0.000001000.00000 68 D22 -0.05362 -0.00280 0.000001000.00000 69 D23 0.05351 -0.01393 0.000001000.00000 70 D24 -0.15375 -0.04481 0.000001000.00000 71 D25 -0.04662 -0.05594 0.000001000.00000 72 D26 0.04442 -0.01922 0.000001000.00000 73 D27 0.27353 0.06327 0.000001000.00000 74 D28 -0.06800 -0.01114 0.000001000.00000 75 D29 0.16111 0.07136 0.000001000.00000 76 D30 0.10211 0.16966 0.000001000.00000 77 D31 -0.00502 0.18078 0.000001000.00000 78 D32 0.01062 0.05069 0.000001000.00000 79 D33 0.11409 -0.02650 0.000001000.00000 80 D34 -0.15976 0.00226 0.000001000.00000 81 D35 0.02002 0.05124 0.000001000.00000 82 D36 0.12350 -0.02595 0.000001000.00000 83 D37 -0.15036 0.00281 0.000001000.00000 84 D38 0.02057 0.03894 0.000001000.00000 85 D39 0.12404 -0.03825 0.000001000.00000 86 D40 -0.14982 -0.00949 0.000001000.00000 87 D41 0.03081 0.09676 0.000001000.00000 88 D42 -0.08162 0.10485 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.88711831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04355036 RMS(Int)= 0.00160868 Iteration 2 RMS(Cart)= 0.00146054 RMS(Int)= 0.00065889 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00065889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59669 -0.00008 0.00000 0.00127 0.00136 2.59805 R2 2.02607 0.00003 0.00000 -0.00076 -0.00076 2.02531 R3 2.02913 -0.00015 0.00000 0.00027 0.00027 2.02940 R4 2.58542 0.00145 0.00000 0.00115 0.00106 2.58648 R5 2.03828 -0.00215 0.00000 -0.00336 -0.00336 2.03492 R6 4.62011 -0.00952 0.00000 -0.08954 -0.08954 4.53057 R7 2.03424 -0.00093 0.00000 -0.00279 -0.00279 2.03145 R8 2.03888 -0.00134 0.00000 -0.00067 -0.00067 2.03821 R9 2.59669 -0.00008 0.00000 0.00127 0.00136 2.59805 R10 2.02913 -0.00015 0.00000 0.00027 0.00027 2.02940 R11 2.02607 0.00003 0.00000 -0.00076 -0.00076 2.02531 R12 2.58542 0.00145 0.00000 0.00115 0.00106 2.58648 R13 2.03828 -0.00215 0.00000 -0.00336 -0.00336 2.03492 R14 2.03424 -0.00093 0.00000 -0.00279 -0.00279 2.03145 R15 2.03888 -0.00134 0.00000 -0.00067 -0.00067 2.03821 R16 4.62011 -0.00952 0.00000 -0.08954 -0.08954 4.53057 A1 2.09404 0.00037 0.00000 0.00560 0.00542 2.09947 A2 2.10574 -0.00038 0.00000 -0.00602 -0.00571 2.10003 A3 2.03898 -0.00016 0.00000 -0.00212 -0.00229 2.03669 A4 2.14844 0.00298 0.00000 0.01070 0.01067 2.15911 A5 2.04144 0.00016 0.00000 0.01186 0.01192 2.05336 A6 2.05968 -0.00334 0.00000 -0.02199 -0.02202 2.03765 A7 1.68250 0.00096 0.00000 0.00083 0.00010 1.68260 A8 2.16928 -0.00610 0.00000 -0.02745 -0.02809 2.14119 A9 2.17209 -0.00174 0.00000 -0.00633 -0.00809 2.16401 A10 1.48460 0.00835 0.00000 0.06210 0.06314 1.54774 A11 1.91217 -0.01127 0.00000 -0.07713 -0.07738 1.83479 A12 1.86088 0.00872 0.00000 0.04102 0.04332 1.90420 A13 1.64984 0.00462 0.00000 0.03685 0.03685 1.68669 A14 1.63449 -0.00401 0.00000 -0.02392 -0.02399 1.61050 A15 1.70692 -0.00025 0.00000 -0.00635 -0.00646 1.70046 A16 2.10574 -0.00038 0.00000 -0.00602 -0.00571 2.10003 A17 2.09404 0.00037 0.00000 0.00560 0.00542 2.09947 A18 2.03898 -0.00016 0.00000 -0.00212 -0.00229 2.03669 A19 2.14844 0.00298 0.00000 0.01070 0.01067 2.15911 A20 2.04144 0.00016 0.00000 0.01186 0.01192 2.05336 A21 2.05968 -0.00334 0.00000 -0.02199 -0.02202 2.03765 A22 2.16928 -0.00610 0.00000 -0.02745 -0.02809 2.14119 A23 2.17209 -0.00174 0.00000 -0.00633 -0.00809 2.16401 A24 1.86088 0.00872 0.00000 0.04102 0.04332 1.90420 A25 1.64984 0.00462 0.00000 0.03685 0.03685 1.68669 A26 1.70692 -0.00025 0.00000 -0.00635 -0.00646 1.70046 A27 1.63449 -0.00401 0.00000 -0.02392 -0.02399 1.61050 A28 1.68250 0.00096 0.00000 0.00083 0.00010 1.68260 A29 1.48460 0.00835 0.00000 0.06210 0.06314 1.54774 A30 1.91217 -0.01127 0.00000 -0.07713 -0.07738 1.83479 D1 -3.11614 -0.00251 0.00000 -0.01387 -0.01384 -3.12998 D2 0.30710 -0.00114 0.00000 -0.01271 -0.01269 0.29441 D3 -0.30027 -0.00313 0.00000 -0.02326 -0.02329 -0.32356 D4 3.12297 -0.00177 0.00000 -0.02210 -0.02215 3.10083 D5 -1.39451 0.00675 0.00000 0.04596 0.04565 -1.34886 D6 -2.93694 -0.00348 0.00000 -0.02744 -0.02719 -2.96413 D7 0.68321 -0.00815 0.00000 -0.05802 -0.05805 0.62515 D8 1.46267 0.00592 0.00000 0.04997 0.04960 1.51227 D9 -0.07976 -0.00431 0.00000 -0.02342 -0.02324 -0.10301 D10 -2.74280 -0.00898 0.00000 -0.05400 -0.05410 -2.79690 D11 -0.01072 -0.00012 0.00000 0.00184 0.00206 -0.00866 D12 2.10398 -0.00047 0.00000 -0.00287 -0.00281 2.10117 D13 -2.12462 -0.00142 0.00000 -0.01045 -0.01023 -2.13484 D14 2.15366 -0.00564 0.00000 -0.02104 -0.02001 2.13365 D15 -2.01482 -0.00599 0.00000 -0.02574 -0.02488 -2.03970 D16 0.03977 -0.00694 0.00000 -0.03332 -0.03230 0.00747 D17 -2.28120 0.00636 0.00000 0.04303 0.04180 -2.23940 D18 -0.16650 0.00602 0.00000 0.03833 0.03693 -0.12957 D19 1.88809 0.00506 0.00000 0.03075 0.02951 1.91760 D20 1.39198 -0.00508 0.00000 -0.02986 -0.03011 1.36186 D21 -1.46796 -0.00372 0.00000 -0.02870 -0.02897 -1.49693 D22 -0.30027 -0.00313 0.00000 -0.02326 -0.02329 -0.32356 D23 3.12297 -0.00177 0.00000 -0.02210 -0.02215 3.10083 D24 -3.11614 -0.00251 0.00000 -0.01387 -0.01384 -3.12998 D25 0.30710 -0.00114 0.00000 -0.01271 -0.01269 0.29441 D26 -2.93694 -0.00348 0.00000 -0.02744 -0.02719 -2.96413 D27 0.68321 -0.00815 0.00000 -0.05802 -0.05805 0.62515 D28 -0.07976 -0.00431 0.00000 -0.02342 -0.02324 -0.10301 D29 -2.74280 -0.00898 0.00000 -0.05400 -0.05410 -2.79690 D30 1.39198 -0.00508 0.00000 -0.02986 -0.03011 1.36186 D31 -1.46796 -0.00372 0.00000 -0.02870 -0.02897 -1.49693 D32 -0.01072 -0.00012 0.00000 0.00184 0.00206 -0.00866 D33 2.15366 -0.00564 0.00000 -0.02104 -0.02001 2.13365 D34 -2.28120 0.00636 0.00000 0.04303 0.04180 -2.23940 D35 -2.12462 -0.00142 0.00000 -0.01045 -0.01023 -2.13484 D36 0.03977 -0.00694 0.00000 -0.03332 -0.03230 0.00747 D37 1.88809 0.00506 0.00000 0.03075 0.02951 1.91760 D38 2.10398 -0.00047 0.00000 -0.00287 -0.00281 2.10117 D39 -2.01482 -0.00599 0.00000 -0.02574 -0.02488 -2.03970 D40 -0.16650 0.00602 0.00000 0.03833 0.03693 -0.12957 D41 -1.39451 0.00675 0.00000 0.04596 0.04565 -1.34886 D42 1.46267 0.00592 0.00000 0.04997 0.04960 1.51227 Item Value Threshold Converged? Maximum Force 0.011272 0.000450 NO RMS Force 0.004793 0.000300 NO Maximum Displacement 0.184687 0.001800 NO RMS Displacement 0.043530 0.001200 NO Predicted change in Energy=-1.262676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064241 -0.414948 0.110020 2 6 0 0.045645 0.314348 1.270281 3 6 0 1.199017 0.409959 2.000997 4 6 0 1.042368 -1.748930 3.031788 5 6 0 -0.142064 -2.121407 2.441419 6 6 0 -0.240375 -2.567367 1.151145 7 1 0 -0.992588 -0.443303 -0.424778 8 1 0 -0.865194 0.612762 1.761089 9 1 0 -1.056872 -1.813586 2.918854 10 1 0 -1.183900 -2.702945 0.654157 11 1 0 0.505225 -3.176824 0.665381 12 1 0 0.815306 -0.702935 -0.434722 13 1 0 1.229998 0.848562 2.981959 14 1 0 2.186178 0.444027 1.567781 15 1 0 1.979628 -2.064242 2.612975 16 1 0 1.057633 -1.417372 4.050846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374829 0.000000 3 C 2.419109 1.368705 0.000000 4 C 3.397179 2.890239 2.397472 0.000000 5 C 2.890239 2.709188 2.898324 1.374829 0.000000 6 C 2.397472 2.898324 3.414465 2.419109 1.368705 7 H 1.071747 2.127250 3.378695 4.218242 3.428485 8 H 2.103270 1.076834 2.087977 3.291057 2.908856 9 H 3.291057 2.908856 3.297825 2.103270 1.076834 10 H 2.604736 3.315939 4.145172 3.394045 2.148933 11 H 2.874140 3.572871 3.889761 2.815544 2.164995 12 H 1.073910 2.129384 2.705272 3.627996 3.346761 13 H 3.394045 2.148933 1.074996 2.604736 3.315939 14 H 2.815544 2.164995 1.078575 2.874140 3.572871 15 H 3.627996 3.346761 2.665623 1.073910 2.129384 16 H 4.218242 3.428485 2.749728 1.071747 2.127250 6 7 8 9 10 6 C 0.000000 7 H 2.749728 0.000000 8 H 3.297825 2.430951 0.000000 9 H 2.087977 3.614096 2.695242 0.000000 10 H 1.074996 2.511311 3.510098 2.436380 0.000000 11 H 1.078575 3.302125 4.176073 3.062141 1.754374 12 H 2.665623 1.826469 3.062144 3.998134 3.030268 13 H 4.145172 4.267864 2.436380 3.510098 4.884544 14 H 3.889761 3.855153 3.062141 4.176073 4.700592 15 H 2.705272 4.548567 3.998134 3.062144 3.775290 16 H 3.378695 5.018309 3.614096 2.430951 4.267864 11 12 13 14 15 11 H 0.000000 12 H 2.725162 0.000000 13 H 4.700592 3.775290 0.000000 14 H 4.092737 2.684181 1.754374 0.000000 15 H 2.684181 3.535146 3.030268 2.725162 0.000000 16 H 3.855153 4.548567 2.511311 3.302125 1.826469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209525 1.192583 -0.199497 2 6 0 -0.000302 1.354594 0.434290 3 6 0 1.209525 1.204862 -0.188005 4 6 0 1.209525 -1.192583 -0.199497 5 6 0 0.000302 -1.354594 0.434290 6 6 0 -1.209525 -1.204862 -0.188005 7 1 0 -2.125317 1.333748 0.339056 8 1 0 0.004392 1.347614 1.511091 9 1 0 -0.004392 -1.347614 1.511091 10 1 0 -2.139671 -1.177498 0.350231 11 1 0 -1.401406 -1.491203 -1.210020 12 1 0 -1.269345 1.230073 -1.271085 13 1 0 2.139671 1.177498 0.350231 14 1 0 1.401406 1.491203 -1.210020 15 1 0 1.269345 -1.230073 -1.271085 16 1 0 2.125317 -1.333748 0.339056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4582389 3.4096739 2.2327676 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4569799902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.580643949 A.U. after 12 cycles Convg = 0.5180D-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 0.002288494 -0.008188178 0.007231486 2 6 0.001213110 0.005316013 -0.006719874 3 6 0.011684419 -0.001096530 0.021168858 4 6 -0.000603689 0.007628713 -0.008125032 5 6 0.003115564 -0.006753417 0.004424135 6 6 -0.010503716 0.000704459 -0.021795052 7 1 0.000079678 -0.001360807 -0.000465272 8 1 -0.000409885 -0.001174275 -0.001268234 9 1 0.001347932 0.000862782 0.000770735 10 1 -0.005327871 -0.001697531 0.011256955 11 1 0.010781154 0.014288304 0.002912386 12 1 -0.000229932 0.001048339 -0.000724098 13 1 -0.010100124 0.006820636 -0.003074621 14 1 -0.004325168 -0.016432114 -0.006336359 15 1 -0.000048923 -0.000955742 0.000871990 16 1 0.001038956 0.000989347 -0.000128003 ------------------------------------------------------------------- Cartesian Forces: Max 0.021795052 RMS 0.007300339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010062215 RMS 0.003891569 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 19 20 21 Eigenvalues --- -0.29554 -0.03660 -0.02129 -0.00742 -0.00730 Eigenvalues --- 0.00459 0.00621 0.01662 0.01945 0.01991 Eigenvalues --- 0.02303 0.02511 0.03209 0.03522 0.03879 Eigenvalues --- 0.03898 0.05031 0.05948 0.06099 0.07507 Eigenvalues --- 0.08499 0.09958 0.09974 0.10229 0.13060 Eigenvalues --- 0.13569 0.15168 0.24808 0.31581 0.31781 Eigenvalues --- 0.33379 0.33874 0.35443 0.38112 0.38184 Eigenvalues --- 0.38454 0.38663 0.39275 0.39850 0.40145 Eigenvalues --- 0.46731 0.679371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25020 -0.00508 -0.00185 -0.26512 -0.04832 R6 R7 R8 R9 R10 1 0.40172 -0.02764 0.01512 -0.25020 0.00185 R11 R12 R13 R14 R15 1 0.00508 0.26512 0.04832 0.02764 -0.01512 R16 A1 A2 A3 A4 1 -0.40172 0.02407 -0.03106 -0.00475 0.07957 A5 A6 A7 A8 A9 1 -0.02954 -0.05022 -0.16609 0.07925 -0.01927 A10 A11 A12 A13 A14 1 -0.01329 0.13197 -0.02940 0.03227 -0.16113 A15 A16 A17 A18 A19 1 0.09136 0.03106 -0.02407 0.00475 -0.07957 A20 A21 A22 A23 A24 1 0.02954 0.05022 -0.07925 0.01927 0.02940 A25 A26 A27 A28 A29 1 -0.03227 -0.09136 0.16113 0.16609 0.01329 A30 D1 D2 D3 D4 1 -0.13197 0.04446 0.05436 0.00299 0.01289 D5 D6 D7 D8 D9 1 -0.09746 0.01476 -0.06696 -0.10444 0.00777 D10 D11 D12 D13 D14 1 -0.07394 -0.04633 -0.03681 -0.04870 0.02447 D15 D16 D17 D18 D19 1 0.03400 0.02211 -0.00040 0.00913 -0.00276 D20 D21 D22 D23 D24 1 -0.16685 -0.17675 -0.00299 -0.01289 -0.04446 D25 D26 D27 D28 D29 1 -0.05436 -0.01476 0.06696 -0.00777 0.07394 D30 D31 D32 D33 D34 1 0.16685 0.17675 0.04633 -0.02447 0.00040 D35 D36 D37 D38 D39 1 0.04870 -0.02211 0.00276 0.03681 -0.03400 D40 D41 D42 1 -0.00913 0.09746 0.10444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02985 0.25020 0.00000 -0.29554 2 R2 0.00258 -0.00508 0.00000 -0.03660 3 R3 0.00215 -0.00185 0.00000 -0.02129 4 R4 -0.05150 -0.26512 0.00000 -0.00742 5 R5 0.00000 -0.04832 -0.02379 -0.00730 6 R6 0.35581 0.40172 0.00482 0.00459 7 R7 -0.00242 -0.02764 0.00000 0.00621 8 R8 -0.00231 0.01512 -0.00696 0.01662 9 R9 -0.02985 -0.25020 0.00000 0.01945 10 R10 -0.00215 0.00185 0.00695 0.01991 11 R11 -0.00258 0.00508 0.00000 0.02303 12 R12 0.05150 0.26512 -0.00615 0.02511 13 R13 0.00000 0.04832 -0.00975 0.03209 14 R14 0.00242 0.02764 0.00000 0.03522 15 R15 0.00231 -0.01512 -0.01321 0.03879 16 R16 -0.35581 -0.40172 0.00000 0.03898 17 A1 -0.02107 0.02407 0.01008 0.05031 18 A2 0.00266 -0.03106 0.00000 0.05948 19 A3 -0.01019 -0.00475 -0.00013 0.06099 20 A4 0.02417 0.07957 -0.01361 0.07507 21 A5 0.01439 -0.02954 0.00000 0.08499 22 A6 -0.01196 -0.05022 0.00000 0.09958 23 A7 -0.10995 -0.16609 -0.00307 0.09974 24 A8 -0.10913 0.07925 0.00565 0.10229 25 A9 -0.07289 -0.01927 0.00000 0.13060 26 A10 0.07470 -0.01329 0.00041 0.13569 27 A11 -0.09246 0.13197 -0.00006 0.15168 28 A12 0.24194 -0.02940 0.00000 0.24808 29 A13 -0.02483 0.03227 -0.00142 0.31581 30 A14 -0.03069 -0.16113 0.00000 0.31781 31 A15 -0.03294 0.09136 0.00000 0.33379 32 A16 -0.00266 0.03106 -0.00031 0.33874 33 A17 0.02107 -0.02407 -0.00155 0.35443 34 A18 0.01019 0.00475 0.00000 0.38112 35 A19 -0.02417 -0.07957 -0.00036 0.38184 36 A20 -0.01439 0.02954 0.00000 0.38454 37 A21 0.01196 0.05022 -0.00009 0.38663 38 A22 0.10913 -0.07925 0.00000 0.39275 39 A23 0.07289 0.01927 0.00000 0.39850 40 A24 -0.24194 0.02940 -0.00056 0.40145 41 A25 0.02483 -0.03227 0.00070 0.46731 42 A26 0.03294 -0.09136 -0.00231 0.67937 43 A27 0.03069 0.16113 0.000001000.00000 44 A28 0.10995 0.16609 0.000001000.00000 45 A29 -0.07470 0.01329 0.000001000.00000 46 A30 0.09246 -0.13197 0.000001000.00000 47 D1 0.15648 0.04446 0.000001000.00000 48 D2 0.04723 0.05436 0.000001000.00000 49 D3 0.05575 0.00299 0.000001000.00000 50 D4 -0.05350 0.01289 0.000001000.00000 51 D5 -0.03688 -0.09746 0.000001000.00000 52 D6 -0.03972 0.01476 0.000001000.00000 53 D7 -0.27036 -0.06696 0.000001000.00000 54 D8 0.07533 -0.10444 0.000001000.00000 55 D9 0.07248 0.00777 0.000001000.00000 56 D10 -0.15816 -0.07394 0.000001000.00000 57 D11 -0.00621 -0.04633 0.000001000.00000 58 D12 -0.01668 -0.03681 0.000001000.00000 59 D13 -0.01517 -0.04870 0.000001000.00000 60 D14 -0.11220 0.02447 0.000001000.00000 61 D15 -0.12267 0.03400 0.000001000.00000 62 D16 -0.12116 0.02211 0.000001000.00000 63 D17 0.15326 -0.00040 0.000001000.00000 64 D18 0.14279 0.00913 0.000001000.00000 65 D19 0.14430 -0.00276 0.000001000.00000 66 D20 -0.10720 -0.16685 0.000001000.00000 67 D21 0.00205 -0.17675 0.000001000.00000 68 D22 -0.05575 -0.00299 0.000001000.00000 69 D23 0.05350 -0.01289 0.000001000.00000 70 D24 -0.15648 -0.04446 0.000001000.00000 71 D25 -0.04723 -0.05436 0.000001000.00000 72 D26 0.03972 -0.01476 0.000001000.00000 73 D27 0.27036 0.06696 0.000001000.00000 74 D28 -0.07248 -0.00777 0.000001000.00000 75 D29 0.15816 0.07394 0.000001000.00000 76 D30 0.10720 0.16685 0.000001000.00000 77 D31 -0.00205 0.17675 0.000001000.00000 78 D32 0.00621 0.04633 0.000001000.00000 79 D33 0.11220 -0.02447 0.000001000.00000 80 D34 -0.15326 0.00040 0.000001000.00000 81 D35 0.01517 0.04870 0.000001000.00000 82 D36 0.12116 -0.02211 0.000001000.00000 83 D37 -0.14430 0.00276 0.000001000.00000 84 D38 0.01668 0.03681 0.000001000.00000 85 D39 0.12267 -0.03400 0.000001000.00000 86 D40 -0.14279 -0.00913 0.000001000.00000 87 D41 0.03688 0.09746 0.000001000.00000 88 D42 -0.07533 0.10444 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.66004425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04513976 RMS(Int)= 0.00123586 Iteration 2 RMS(Cart)= 0.00122617 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59805 -0.00166 0.00000 0.00071 0.00059 2.59864 R2 2.02531 0.00020 0.00000 0.00118 0.00118 2.02649 R3 2.02940 -0.00010 0.00000 0.00025 0.00025 2.02965 R4 2.58648 0.00208 0.00000 0.00438 0.00450 2.59097 R5 2.03492 -0.00056 0.00000 0.00357 0.00357 2.03849 R6 4.53057 -0.00888 0.00000 -0.11306 -0.11306 4.41750 R7 2.03145 -0.00031 0.00000 0.00046 0.00046 2.03191 R8 2.03821 -0.00193 0.00000 -0.00280 -0.00280 2.03542 R9 2.59805 -0.00166 0.00000 0.00071 0.00059 2.59864 R10 2.02940 -0.00010 0.00000 0.00025 0.00025 2.02965 R11 2.02531 0.00020 0.00000 0.00118 0.00118 2.02649 R12 2.58648 0.00208 0.00000 0.00438 0.00450 2.59097 R13 2.03492 -0.00056 0.00000 0.00357 0.00357 2.03849 R14 2.03145 -0.00031 0.00000 0.00046 0.00046 2.03191 R15 2.03821 -0.00193 0.00000 -0.00280 -0.00280 2.03542 R16 4.53057 -0.00888 0.00000 -0.11307 -0.11306 4.41750 A1 2.09947 -0.00030 0.00000 -0.00643 -0.00661 2.09286 A2 2.10003 0.00025 0.00000 0.00252 0.00243 2.10246 A3 2.03669 -0.00024 0.00000 -0.00249 -0.00245 2.03424 A4 2.15911 -0.00046 0.00000 -0.01776 -0.01781 2.14131 A5 2.05336 -0.00050 0.00000 -0.01261 -0.01271 2.04065 A6 2.03765 0.00062 0.00000 0.02418 0.02403 2.06168 A7 1.68260 0.00291 0.00000 0.04416 0.04428 1.72689 A8 2.14119 -0.00365 0.00000 -0.00185 -0.00376 2.13743 A9 2.16401 -0.00272 0.00000 -0.02403 -0.02375 2.14026 A10 1.54774 0.00618 0.00000 0.04349 0.04339 1.59113 A11 1.83479 -0.01006 0.00000 -0.08269 -0.08296 1.75183 A12 1.90420 0.00681 0.00000 0.02399 0.02539 1.92959 A13 1.68669 0.00288 0.00000 0.01054 0.01056 1.69724 A14 1.61050 -0.00332 0.00000 -0.01395 -0.01380 1.59670 A15 1.70046 0.00121 0.00000 0.02296 0.02285 1.72332 A16 2.10003 0.00025 0.00000 0.00252 0.00243 2.10246 A17 2.09947 -0.00030 0.00000 -0.00643 -0.00661 2.09286 A18 2.03669 -0.00024 0.00000 -0.00249 -0.00245 2.03424 A19 2.15911 -0.00046 0.00000 -0.01776 -0.01781 2.14131 A20 2.05336 -0.00050 0.00000 -0.01261 -0.01271 2.04065 A21 2.03765 0.00062 0.00000 0.02418 0.02403 2.06168 A22 2.14119 -0.00365 0.00000 -0.00186 -0.00376 2.13743 A23 2.16401 -0.00272 0.00000 -0.02403 -0.02375 2.14026 A24 1.90420 0.00681 0.00000 0.02399 0.02539 1.92959 A25 1.68669 0.00288 0.00000 0.01054 0.01056 1.69724 A26 1.70046 0.00121 0.00000 0.02296 0.02285 1.72332 A27 1.61050 -0.00332 0.00000 -0.01396 -0.01380 1.59670 A28 1.68260 0.00291 0.00000 0.04416 0.04428 1.72689 A29 1.54774 0.00618 0.00000 0.04349 0.04339 1.59113 A30 1.83479 -0.01006 0.00000 -0.08269 -0.08296 1.75183 D1 -3.12998 -0.00217 0.00000 -0.01220 -0.01199 3.14121 D2 0.29441 -0.00086 0.00000 0.00976 0.00962 0.30403 D3 -0.32356 -0.00321 0.00000 -0.03482 -0.03457 -0.35814 D4 3.10083 -0.00190 0.00000 -0.01286 -0.01296 3.08787 D5 -1.34886 0.00566 0.00000 0.05277 0.05289 -1.29597 D6 -2.96413 -0.00310 0.00000 -0.02758 -0.02747 -2.99160 D7 0.62515 -0.00600 0.00000 -0.02791 -0.02758 0.59757 D8 1.51227 0.00420 0.00000 0.02559 0.02548 1.53775 D9 -0.10301 -0.00456 0.00000 -0.05476 -0.05488 -0.15789 D10 -2.79690 -0.00746 0.00000 -0.05509 -0.05499 -2.85190 D11 -0.00866 -0.00112 0.00000 -0.02445 -0.02489 -0.03355 D12 2.10117 -0.00106 0.00000 -0.02290 -0.02348 2.07769 D13 -2.13484 -0.00172 0.00000 -0.02519 -0.02589 -2.16074 D14 2.13365 -0.00393 0.00000 -0.01918 -0.01797 2.11568 D15 -2.03970 -0.00387 0.00000 -0.01763 -0.01657 -2.05627 D16 0.00747 -0.00454 0.00000 -0.01992 -0.01898 -0.01151 D17 -2.23940 0.00415 0.00000 0.01198 0.01179 -2.22761 D18 -0.12957 0.00421 0.00000 0.01353 0.01320 -0.11637 D19 1.91760 0.00354 0.00000 0.01124 0.01079 1.92839 D20 1.36186 -0.00533 0.00000 -0.04438 -0.04395 1.31791 D21 -1.49693 -0.00402 0.00000 -0.02242 -0.02234 -1.51927 D22 -0.32356 -0.00321 0.00000 -0.03481 -0.03457 -0.35814 D23 3.10083 -0.00190 0.00000 -0.01286 -0.01296 3.08787 D24 -3.12998 -0.00217 0.00000 -0.01220 -0.01199 3.14121 D25 0.29441 -0.00086 0.00000 0.00976 0.00962 0.30403 D26 -2.96413 -0.00310 0.00000 -0.02758 -0.02747 -2.99160 D27 0.62515 -0.00600 0.00000 -0.02791 -0.02758 0.59757 D28 -0.10301 -0.00456 0.00000 -0.05476 -0.05488 -0.15789 D29 -2.79690 -0.00746 0.00000 -0.05509 -0.05499 -2.85190 D30 1.36186 -0.00533 0.00000 -0.04438 -0.04395 1.31791 D31 -1.49693 -0.00402 0.00000 -0.02242 -0.02234 -1.51927 D32 -0.00866 -0.00112 0.00000 -0.02445 -0.02489 -0.03355 D33 2.13365 -0.00393 0.00000 -0.01918 -0.01797 2.11568 D34 -2.23940 0.00415 0.00000 0.01198 0.01179 -2.22761 D35 -2.13484 -0.00172 0.00000 -0.02520 -0.02589 -2.16074 D36 0.00747 -0.00454 0.00000 -0.01993 -0.01898 -0.01151 D37 1.91760 0.00354 0.00000 0.01123 0.01079 1.92839 D38 2.10117 -0.00106 0.00000 -0.02290 -0.02348 2.07769 D39 -2.03970 -0.00387 0.00000 -0.01764 -0.01657 -2.05627 D40 -0.12957 0.00421 0.00000 0.01353 0.01320 -0.11637 D41 -1.34886 0.00566 0.00000 0.05277 0.05289 -1.29597 D42 1.51227 0.00420 0.00000 0.02559 0.02548 1.53775 Item Value Threshold Converged? Maximum Force 0.010062 0.000450 NO RMS Force 0.003892 0.000300 NO Maximum Displacement 0.219838 0.001800 NO RMS Displacement 0.045202 0.001200 NO Predicted change in Energy=-9.779163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057443 -0.434689 0.114226 2 6 0 0.035716 0.319006 1.260649 3 6 0 1.176344 0.374911 2.019408 4 6 0 1.051555 -1.734497 3.019104 5 6 0 -0.141287 -2.123025 2.455905 6 6 0 -0.247595 -2.522392 1.148589 7 1 0 -0.972178 -0.446179 -0.445335 8 1 0 -0.890584 0.640229 1.710571 9 1 0 -1.042575 -1.837369 2.975256 10 1 0 -1.196407 -2.695880 0.673405 11 1 0 0.534004 -3.062274 0.640882 12 1 0 0.828868 -0.743095 -0.408179 13 1 0 1.206485 0.853457 2.981814 14 1 0 2.162766 0.327694 1.589433 15 1 0 1.984492 -2.030201 2.576660 16 1 0 1.083599 -1.429896 4.046807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375143 0.000000 3 C 2.409854 1.371084 0.000000 4 C 3.370118 2.888074 2.337642 0.000000 5 C 2.888074 2.724607 2.857685 1.375143 0.000000 6 C 2.337642 2.857685 3.343694 2.409854 1.371084 7 H 1.072372 2.124086 3.371245 4.213977 3.452447 8 H 2.097115 1.078724 2.106648 3.335190 2.958470 9 H 3.335190 2.958470 3.275886 2.097115 1.078724 10 H 2.592856 3.309459 4.107484 3.388199 2.149127 11 H 2.744336 3.473536 3.758613 2.772506 2.152328 12 H 1.074043 2.131229 2.695154 3.574736 3.323911 13 H 3.388199 2.149127 1.075240 2.592856 3.309459 14 H 2.772506 2.152328 1.077096 2.744336 3.473536 15 H 3.574736 3.323911 2.597729 1.074043 2.131229 16 H 4.213977 3.452447 2.715930 1.072372 2.124086 6 7 8 9 10 6 C 0.000000 7 H 2.715930 0.000000 8 H 3.275886 2.415548 0.000000 9 H 2.106648 3.693347 2.785861 0.000000 10 H 1.075240 2.522501 3.506973 2.461549 0.000000 11 H 1.077096 3.208178 4.108797 3.071693 1.769075 12 H 2.597729 1.825735 3.059281 4.018379 3.014122 13 H 4.107484 4.263916 2.461549 3.506973 4.868309 14 H 3.758613 3.816678 3.071693 4.108797 4.611415 15 H 2.695154 4.514807 4.018379 3.059281 3.766116 16 H 3.371245 5.037187 3.693347 2.415548 4.263916 11 12 13 14 15 11 H 0.000000 12 H 2.562433 0.000000 13 H 4.611415 3.766116 0.000000 14 H 3.878723 2.629891 1.769075 0.000000 15 H 2.629891 3.449836 3.014122 2.562433 0.000000 16 H 3.816678 4.514807 2.522501 3.208178 1.825735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580556 1.581891 -0.211883 2 6 0 0.580556 1.232407 0.436731 3 6 0 1.586285 0.527988 -0.173330 4 6 0 0.580556 -1.581891 -0.211883 5 6 0 -0.580556 -1.232407 0.436731 6 6 0 -1.586285 -0.527988 -0.173330 7 1 0 -1.338741 2.133327 0.308746 8 1 0 0.568614 1.271587 1.514678 9 1 0 -0.568614 -1.271587 1.514678 10 1 0 -2.430121 -0.140069 0.368519 11 1 0 -1.828439 -0.646478 -1.216142 12 1 0 -0.617367 1.610652 -1.284910 13 1 0 2.430121 0.140069 0.368519 14 1 0 1.828439 0.646478 -1.216142 15 1 0 0.617367 -1.610652 -1.284910 16 1 0 1.338741 -2.133327 0.308746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4860320 3.4884436 2.2766164 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5907234600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.589352449 A.U. after 12 cycles Convg = 0.5703D-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 0.000281413 -0.008889508 0.006894172 2 6 0.001808459 0.003657087 -0.005921258 3 6 0.008262755 -0.001300282 0.019459013 4 6 -0.000889451 0.009091416 -0.006571695 5 6 0.003558873 -0.005439393 0.003074659 6 6 -0.010599261 0.002076155 -0.018219833 7 1 0.000388678 -0.001779105 -0.000706200 8 1 0.002467798 0.000254629 -0.000272887 9 1 0.001165532 -0.001461133 -0.001654073 10 1 -0.003417952 -0.002158302 0.009341902 11 1 0.007409658 0.010893776 0.002530535 12 1 -0.000177321 0.001668011 -0.000696134 13 1 -0.007585342 0.005812116 -0.003506235 14 1 -0.003888213 -0.012063127 -0.004398156 15 1 -0.000342979 -0.001495237 0.000972079 16 1 0.001557353 0.001132895 -0.000325890 ------------------------------------------------------------------- Cartesian Forces: Max 0.019459013 RMS 0.006204470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007945879 RMS 0.003254874 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 20 21 22 Eigenvalues --- -0.29547 -0.03644 -0.02157 -0.00759 0.00294 Eigenvalues --- 0.00619 0.00902 0.01824 0.01945 0.02138 Eigenvalues --- 0.02300 0.02601 0.03230 0.03519 0.03629 Eigenvalues --- 0.03872 0.05210 0.05941 0.06131 0.07250 Eigenvalues --- 0.08474 0.09861 0.10004 0.10628 0.13010 Eigenvalues --- 0.13441 0.15240 0.24743 0.31583 0.31767 Eigenvalues --- 0.33362 0.33793 0.35512 0.38111 0.38182 Eigenvalues --- 0.38444 0.38663 0.39246 0.39814 0.40132 Eigenvalues --- 0.46744 0.677771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24980 -0.00506 -0.00186 -0.26567 -0.04817 R6 R7 R8 R9 R10 1 0.40560 -0.02765 0.01499 -0.24980 0.00186 R11 R12 R13 R14 R15 1 0.00506 0.26567 0.04817 0.02765 -0.01499 R16 A1 A2 A3 A4 1 -0.40560 0.02485 -0.03005 -0.00681 0.08146 A5 A6 A7 A8 A9 1 -0.03048 -0.05128 -0.16794 0.08672 -0.02421 A10 A11 A12 A13 A14 1 -0.01474 0.12743 -0.03109 0.03712 -0.16087 A15 A16 A17 A18 A19 1 0.08818 0.03005 -0.02485 0.00681 -0.08146 A20 A21 A22 A23 A24 1 0.03048 0.05128 -0.08672 0.02421 0.03109 A25 A26 A27 A28 A29 1 -0.03712 -0.08818 0.16087 0.16794 0.01474 A30 D1 D2 D3 D4 1 -0.12743 0.04230 0.05353 0.00234 0.01357 D5 D6 D7 D8 D9 1 -0.09492 0.01322 -0.06746 -0.10249 0.00566 D10 D11 D12 D13 D14 1 -0.07503 -0.03999 -0.03193 -0.04540 0.02419 D15 D16 D17 D18 D19 1 0.03225 0.01877 0.00124 0.00930 -0.00418 D20 D21 D22 D23 D24 1 -0.16330 -0.17453 -0.00234 -0.01357 -0.04230 D25 D26 D27 D28 D29 1 -0.05353 -0.01322 0.06746 -0.00566 0.07503 D30 D31 D32 D33 D34 1 0.16330 0.17453 0.03999 -0.02419 -0.00124 D35 D36 D37 D38 D39 1 0.04540 -0.01877 0.00418 0.03193 -0.03225 D40 D41 D42 1 -0.00930 0.09492 0.10249 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02817 0.24980 0.00000 -0.29547 2 R2 0.00260 -0.00506 0.00000 -0.03644 3 R3 0.00216 -0.00186 0.00000 -0.02157 4 R4 -0.05504 -0.26567 0.00000 -0.00759 5 R5 0.00000 -0.04817 -0.01222 0.00294 6 R6 0.35502 0.40560 0.00000 0.00619 7 R7 -0.00244 -0.02765 -0.01335 0.00902 8 R8 -0.00233 0.01499 0.00927 0.01824 9 R9 -0.02817 -0.24980 0.00000 0.01945 10 R10 -0.00216 0.00186 -0.01291 0.02138 11 R11 -0.00260 0.00506 0.00000 0.02300 12 R12 0.05504 0.26567 0.00323 0.02601 13 R13 0.00000 0.04817 0.01337 0.03230 14 R14 0.00244 0.02765 0.00000 0.03519 15 R15 0.00233 -0.01499 -0.00767 0.03629 16 R16 -0.35502 -0.40560 0.00000 0.03872 17 A1 -0.02322 0.02485 0.00010 0.05210 18 A2 0.00405 -0.03005 0.00000 0.05941 19 A3 -0.01119 -0.00681 -0.00114 0.06131 20 A4 0.02536 0.08146 0.00809 0.07250 21 A5 0.01596 -0.03048 0.00000 0.08474 22 A6 -0.01198 -0.05128 0.00000 0.09861 23 A7 -0.11277 -0.16794 0.00040 0.10004 24 A8 -0.10548 0.08672 0.00440 0.10628 25 A9 -0.07848 -0.02421 0.00000 0.13010 26 A10 0.07411 -0.01474 -0.00045 0.13441 27 A11 -0.09433 0.12743 0.00136 0.15240 28 A12 0.24812 -0.03109 0.00000 0.24743 29 A13 -0.02106 0.03712 -0.00014 0.31583 30 A14 -0.03460 -0.16087 0.00000 0.31767 31 A15 -0.03291 0.08818 0.00000 0.33362 32 A16 -0.00405 0.03005 -0.00032 0.33793 33 A17 0.02322 -0.02485 0.00104 0.35512 34 A18 0.01119 0.00681 0.00000 0.38111 35 A19 -0.02536 -0.08146 -0.00021 0.38182 36 A20 -0.01596 0.03048 0.00000 0.38444 37 A21 0.01198 0.05128 -0.00024 0.38663 38 A22 0.10548 -0.08672 0.00000 0.39246 39 A23 0.07848 0.02421 0.00000 0.39814 40 A24 -0.24812 0.03109 -0.00051 0.40132 41 A25 0.02106 -0.03712 0.00196 0.46744 42 A26 0.03291 -0.08818 -0.00319 0.67777 43 A27 0.03460 0.16087 0.000001000.00000 44 A28 0.11277 0.16794 0.000001000.00000 45 A29 -0.07411 0.01474 0.000001000.00000 46 A30 0.09433 -0.12743 0.000001000.00000 47 D1 0.15642 0.04230 0.000001000.00000 48 D2 0.04870 0.05353 0.000001000.00000 49 D3 0.05646 0.00234 0.000001000.00000 50 D4 -0.05125 0.01357 0.000001000.00000 51 D5 -0.04025 -0.09492 0.000001000.00000 52 D6 -0.03015 0.01322 0.000001000.00000 53 D7 -0.26974 -0.06746 0.000001000.00000 54 D8 0.07338 -0.10249 0.000001000.00000 55 D9 0.08348 0.00566 0.000001000.00000 56 D10 -0.15611 -0.07503 0.000001000.00000 57 D11 -0.00149 -0.03999 0.000001000.00000 58 D12 -0.01351 -0.03193 0.000001000.00000 59 D13 -0.01212 -0.04540 0.000001000.00000 60 D14 -0.10853 0.02419 0.000001000.00000 61 D15 -0.12054 0.03225 0.000001000.00000 62 D16 -0.11915 0.01877 0.000001000.00000 63 D17 0.15116 0.00124 0.000001000.00000 64 D18 0.13914 0.00930 0.000001000.00000 65 D19 0.14053 -0.00418 0.000001000.00000 66 D20 -0.11064 -0.16330 0.000001000.00000 67 D21 -0.00293 -0.17453 0.000001000.00000 68 D22 -0.05646 -0.00234 0.000001000.00000 69 D23 0.05125 -0.01357 0.000001000.00000 70 D24 -0.15642 -0.04230 0.000001000.00000 71 D25 -0.04870 -0.05353 0.000001000.00000 72 D26 0.03015 -0.01322 0.000001000.00000 73 D27 0.26974 0.06746 0.000001000.00000 74 D28 -0.08348 -0.00566 0.000001000.00000 75 D29 0.15611 0.07503 0.000001000.00000 76 D30 0.11064 0.16330 0.000001000.00000 77 D31 0.00293 0.17453 0.000001000.00000 78 D32 0.00149 0.03999 0.000001000.00000 79 D33 0.10853 -0.02419 0.000001000.00000 80 D34 -0.15116 -0.00124 0.000001000.00000 81 D35 0.01212 0.04540 0.000001000.00000 82 D36 0.11915 -0.01877 0.000001000.00000 83 D37 -0.14053 0.00418 0.000001000.00000 84 D38 0.01351 0.03193 0.000001000.00000 85 D39 0.12054 -0.03225 0.000001000.00000 86 D40 -0.13914 -0.00930 0.000001000.00000 87 D41 0.04025 0.09492 0.000001000.00000 88 D42 -0.07338 0.10249 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.64417860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04392273 RMS(Int)= 0.00144151 Iteration 2 RMS(Cart)= 0.00144474 RMS(Int)= 0.00045877 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00045877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59864 0.00040 0.00000 0.00317 0.00316 2.60180 R2 2.02649 0.00006 0.00000 -0.00036 -0.00036 2.02613 R3 2.02965 -0.00029 0.00000 -0.00003 -0.00003 2.02962 R4 2.59097 0.00100 0.00000 0.00315 0.00316 2.59413 R5 2.03849 -0.00216 0.00000 -0.00423 -0.00423 2.03426 R6 4.41750 -0.00795 0.00000 -0.10890 -0.10889 4.30861 R7 2.03191 -0.00076 0.00000 -0.00230 -0.00230 2.02961 R8 2.03542 -0.00128 0.00000 -0.00133 -0.00134 2.03408 R9 2.59864 0.00040 0.00000 0.00317 0.00316 2.60180 R10 2.02965 -0.00029 0.00000 -0.00003 -0.00003 2.02962 R11 2.02649 0.00006 0.00000 -0.00036 -0.00036 2.02613 R12 2.59097 0.00100 0.00000 0.00315 0.00316 2.59413 R13 2.03849 -0.00216 0.00000 -0.00423 -0.00423 2.03426 R14 2.03191 -0.00076 0.00000 -0.00230 -0.00230 2.02961 R15 2.03542 -0.00128 0.00000 -0.00133 -0.00134 2.03408 R16 4.41750 -0.00795 0.00000 -0.10889 -0.10889 4.30861 A1 2.09286 0.00053 0.00000 0.00819 0.00795 2.10081 A2 2.10246 -0.00069 0.00000 -0.01190 -0.01177 2.09069 A3 2.03424 -0.00030 0.00000 -0.00412 -0.00428 2.02996 A4 2.14131 0.00171 0.00000 -0.00363 -0.00367 2.13764 A5 2.04065 0.00089 0.00000 0.01868 0.01862 2.05926 A6 2.06168 -0.00282 0.00000 -0.01861 -0.01860 2.04309 A7 1.72689 0.00057 0.00000 0.00699 0.00676 1.73365 A8 2.13743 -0.00354 0.00000 -0.02302 -0.02384 2.11359 A9 2.14026 -0.00149 0.00000 -0.01099 -0.01186 2.12840 A10 1.59113 0.00683 0.00000 0.06302 0.06359 1.65471 A11 1.75183 -0.00774 0.00000 -0.07158 -0.07180 1.68003 A12 1.92959 0.00529 0.00000 0.03560 0.03722 1.96681 A13 1.69724 0.00371 0.00000 0.04434 0.04421 1.74146 A14 1.59670 -0.00244 0.00000 -0.01821 -0.01799 1.57871 A15 1.72332 -0.00015 0.00000 -0.00612 -0.00646 1.71686 A16 2.10246 -0.00069 0.00000 -0.01189 -0.01177 2.09069 A17 2.09286 0.00053 0.00000 0.00819 0.00795 2.10081 A18 2.03424 -0.00030 0.00000 -0.00412 -0.00428 2.02996 A19 2.14131 0.00171 0.00000 -0.00364 -0.00367 2.13764 A20 2.04065 0.00089 0.00000 0.01868 0.01862 2.05926 A21 2.06168 -0.00282 0.00000 -0.01861 -0.01860 2.04309 A22 2.13743 -0.00354 0.00000 -0.02302 -0.02384 2.11359 A23 2.14026 -0.00149 0.00000 -0.01099 -0.01186 2.12840 A24 1.92959 0.00529 0.00000 0.03560 0.03722 1.96681 A25 1.69724 0.00371 0.00000 0.04434 0.04421 1.74146 A26 1.72332 -0.00015 0.00000 -0.00612 -0.00646 1.71686 A27 1.59670 -0.00244 0.00000 -0.01820 -0.01799 1.57871 A28 1.72689 0.00057 0.00000 0.00700 0.00676 1.73365 A29 1.59113 0.00683 0.00000 0.06302 0.06359 1.65471 A30 1.75183 -0.00774 0.00000 -0.07157 -0.07180 1.68003 D1 3.14121 -0.00170 0.00000 -0.01941 -0.01937 3.12184 D2 0.30403 -0.00038 0.00000 -0.00303 -0.00285 0.30118 D3 -0.35814 -0.00324 0.00000 -0.04539 -0.04536 -0.40350 D4 3.08787 -0.00192 0.00000 -0.02901 -0.02884 3.05903 D5 -1.29597 0.00537 0.00000 0.05423 0.05387 -1.24210 D6 -2.99160 -0.00242 0.00000 -0.02109 -0.02093 -3.01253 D7 0.59757 -0.00443 0.00000 -0.03409 -0.03406 0.56351 D8 1.53775 0.00466 0.00000 0.04383 0.04360 1.58135 D9 -0.15789 -0.00313 0.00000 -0.03149 -0.03119 -0.18908 D10 -2.85190 -0.00514 0.00000 -0.04449 -0.04432 -2.89622 D11 -0.03355 -0.00001 0.00000 0.00524 0.00529 -0.02826 D12 2.07769 -0.00072 0.00000 -0.00508 -0.00520 2.07249 D13 -2.16074 -0.00149 0.00000 -0.01332 -0.01336 -2.17409 D14 2.11568 -0.00218 0.00000 -0.00468 -0.00375 2.11193 D15 -2.05627 -0.00288 0.00000 -0.01500 -0.01424 -2.07051 D16 -0.01151 -0.00366 0.00000 -0.02324 -0.02240 -0.03390 D17 -2.22761 0.00390 0.00000 0.03789 0.03720 -2.19041 D18 -0.11637 0.00320 0.00000 0.02758 0.02671 -0.08966 D19 1.92839 0.00242 0.00000 0.01934 0.01855 1.94694 D20 1.31791 -0.00399 0.00000 -0.04223 -0.04250 1.27541 D21 -1.51927 -0.00268 0.00000 -0.02585 -0.02598 -1.54525 D22 -0.35814 -0.00324 0.00000 -0.04539 -0.04536 -0.40350 D23 3.08787 -0.00192 0.00000 -0.02901 -0.02884 3.05903 D24 3.14121 -0.00170 0.00000 -0.01941 -0.01937 3.12184 D25 0.30403 -0.00038 0.00000 -0.00303 -0.00285 0.30118 D26 -2.99160 -0.00242 0.00000 -0.02109 -0.02093 -3.01253 D27 0.59757 -0.00443 0.00000 -0.03409 -0.03406 0.56351 D28 -0.15789 -0.00313 0.00000 -0.03149 -0.03119 -0.18908 D29 -2.85190 -0.00514 0.00000 -0.04449 -0.04432 -2.89622 D30 1.31791 -0.00399 0.00000 -0.04223 -0.04250 1.27541 D31 -1.51927 -0.00268 0.00000 -0.02585 -0.02598 -1.54525 D32 -0.03355 -0.00001 0.00000 0.00524 0.00529 -0.02826 D33 2.11568 -0.00218 0.00000 -0.00468 -0.00375 2.11193 D34 -2.22761 0.00390 0.00000 0.03790 0.03720 -2.19041 D35 -2.16074 -0.00149 0.00000 -0.01331 -0.01336 -2.17409 D36 -0.01151 -0.00366 0.00000 -0.02323 -0.02240 -0.03390 D37 1.92839 0.00242 0.00000 0.01934 0.01855 1.94694 D38 2.07769 -0.00072 0.00000 -0.00508 -0.00520 2.07249 D39 -2.05627 -0.00288 0.00000 -0.01500 -0.01424 -2.07051 D40 -0.11637 0.00320 0.00000 0.02758 0.02671 -0.08966 D41 -1.29597 0.00537 0.00000 0.05423 0.05387 -1.24210 D42 1.53775 0.00466 0.00000 0.04383 0.04360 1.58135 Item Value Threshold Converged? Maximum Force 0.007946 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.189573 0.001800 NO RMS Displacement 0.043829 0.001200 NO Predicted change in Energy=-8.095582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061414 -0.462331 0.144810 2 6 0 0.046679 0.327985 1.267012 3 6 0 1.181952 0.362080 2.038020 4 6 0 1.039699 -1.701600 2.996914 5 6 0 -0.145628 -2.134203 2.446031 6 6 0 -0.253207 -2.509560 1.129978 7 1 0 -0.970993 -0.476406 -0.422677 8 1 0 -0.860293 0.697059 1.714229 9 1 0 -1.059242 -1.898723 2.964372 10 1 0 -1.208831 -2.730799 0.692530 11 1 0 0.562551 -2.971289 0.600867 12 1 0 0.825338 -0.783285 -0.369194 13 1 0 1.203140 0.893613 2.971052 14 1 0 2.162326 0.227376 1.614541 15 1 0 1.972414 -1.984828 2.545952 16 1 0 1.081272 -1.399290 4.024754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376815 0.000000 3 C 2.410364 1.372757 0.000000 4 C 3.298899 2.845675 2.280019 0.000000 5 C 2.845675 2.736684 2.856636 1.376815 0.000000 6 C 2.280019 2.856636 3.336245 2.410364 1.372757 7 H 1.072182 2.130199 3.375390 4.151817 3.414528 8 H 2.108429 1.076484 2.094712 3.317954 3.010370 9 H 3.317954 3.010370 3.315465 2.108429 1.076484 10 H 2.600483 3.355964 4.134258 3.380137 2.135671 11 H 2.625299 3.405155 3.682447 2.753330 2.146360 12 H 1.074030 2.125653 2.689556 3.495702 3.270053 13 H 3.380137 2.135671 1.074023 2.600483 3.355964 14 H 2.753330 2.146360 1.076389 2.625299 3.405155 15 H 3.495702 3.270053 2.528003 1.074030 2.125653 16 H 4.151817 3.414528 2.657004 1.072182 2.130199 6 7 8 9 10 6 C 0.000000 7 H 2.657004 0.000000 8 H 3.315465 2.440418 0.000000 9 H 2.094712 3.674626 2.887997 0.000000 10 H 1.074023 2.526370 3.593823 2.424045 0.000000 11 H 1.076389 3.102232 4.089113 3.060518 1.789981 12 H 2.528003 1.823140 3.061605 3.988547 3.009636 13 H 4.134258 4.256901 2.424045 3.593823 4.913820 14 H 3.682447 3.803059 3.060518 4.089113 4.578821 15 H 2.689556 4.444293 3.988547 3.061605 3.756589 16 H 3.375390 4.984290 3.674626 2.440418 4.256901 11 12 13 14 15 11 H 0.000000 12 H 2.407787 0.000000 13 H 4.578821 3.756589 0.000000 14 H 3.717294 2.596955 1.789981 0.000000 15 H 2.596955 3.355229 3.009636 2.407787 0.000000 16 H 3.803059 4.444293 2.526370 3.102232 1.823140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205017 1.126329 0.203728 2 6 0 0.007786 1.368320 -0.431645 3 6 0 -1.205017 1.153502 0.174509 4 6 0 -1.205017 -1.126329 0.203728 5 6 0 -0.007786 -1.368320 -0.431645 6 6 0 1.205017 -1.153502 0.174509 7 1 0 2.132926 1.288957 -0.308238 8 1 0 0.012012 1.443948 -1.505461 9 1 0 -0.012012 -1.443948 -1.505461 10 1 0 2.123101 -1.236467 -0.376639 11 1 0 1.343428 -1.284434 1.233901 12 1 0 1.248028 1.121078 1.276884 13 1 0 -2.123101 1.236467 -0.376639 14 1 0 -1.343428 1.284434 1.233901 15 1 0 -1.248028 -1.121078 1.276884 16 1 0 -2.132926 -1.288957 -0.308238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5002364 3.5733500 2.3125109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6757926029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.596576249 A.U. after 12 cycles Convg = 0.6116D-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 -0.000610882 -0.007514176 0.006081537 2 6 0.002762656 0.003169670 -0.005913114 3 6 0.004463811 -0.004836732 0.013564777 4 6 -0.001316566 0.008154215 -0.005059303 5 6 0.004202515 -0.005482563 0.002219091 6 6 -0.006079630 0.005373289 -0.012707817 7 1 0.000252120 -0.000253625 -0.000777082 8 1 -0.000258724 0.000105254 -0.001708170 9 1 0.001138700 -0.000397464 0.001241469 10 1 -0.001597306 -0.002488973 0.005048408 11 1 0.003518080 0.006947449 0.002307249 12 1 -0.000335389 0.001917962 -0.001303893 13 1 -0.003358708 0.004134695 -0.002419955 14 1 -0.003536178 -0.006941439 -0.002297650 15 1 -0.000068119 -0.001783971 0.001517896 16 1 0.000823620 -0.000103591 0.000206556 ------------------------------------------------------------------- Cartesian Forces: Max 0.013564777 RMS 0.004487050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005728176 RMS 0.002191274 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 21 22 23 Eigenvalues --- -0.29510 -0.03605 -0.02117 -0.00741 0.00547 Eigenvalues --- 0.00611 0.00872 0.01912 0.01936 0.02146 Eigenvalues --- 0.02282 0.02579 0.03500 0.03503 0.03790 Eigenvalues --- 0.03833 0.05440 0.05923 0.06163 0.07965 Eigenvalues --- 0.08392 0.09788 0.09868 0.10661 0.12883 Eigenvalues --- 0.13328 0.15157 0.24687 0.31597 0.31747 Eigenvalues --- 0.33349 0.33696 0.35615 0.38110 0.38185 Eigenvalues --- 0.38425 0.38663 0.39188 0.39774 0.40120 Eigenvalues --- 0.46695 0.672891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25096 -0.00505 -0.00186 -0.26410 -0.04803 R6 R7 R8 R9 R10 1 0.41121 -0.02757 0.01488 -0.25096 0.00186 R11 R12 R13 R14 R15 1 0.00505 0.26410 0.04803 0.02757 -0.01488 R16 A1 A2 A3 A4 1 -0.41121 0.02708 -0.03251 -0.00705 0.08322 A5 A6 A7 A8 A9 1 -0.03065 -0.05273 -0.16677 0.09309 -0.02823 A10 A11 A12 A13 A14 1 -0.01923 0.12083 -0.03356 0.03903 -0.16006 A15 A16 A17 A18 A19 1 0.08455 0.03251 -0.02708 0.00705 -0.08322 A20 A21 A22 A23 A24 1 0.03065 0.05273 -0.09309 0.02823 0.03356 A25 A26 A27 A28 A29 1 -0.03903 -0.08455 0.16006 0.16677 0.01923 A30 D1 D2 D3 D4 1 -0.12083 0.04101 0.05211 0.00220 0.01330 D5 D6 D7 D8 D9 1 -0.09438 0.00997 -0.06935 -0.10187 0.00248 D10 D11 D12 D13 D14 1 -0.07684 -0.03381 -0.02905 -0.04188 0.02346 D15 D16 D17 D18 D19 1 0.02822 0.01539 0.00322 0.00798 -0.00485 D20 D21 D22 D23 D24 1 -0.15958 -0.17069 -0.00220 -0.01330 -0.04101 D25 D26 D27 D28 D29 1 -0.05211 -0.00997 0.06935 -0.00248 0.07684 D30 D31 D32 D33 D34 1 0.15958 0.17069 0.03381 -0.02346 -0.00322 D35 D36 D37 D38 D39 1 0.04188 -0.01539 0.00485 0.02905 -0.02822 D40 D41 D42 1 -0.00798 0.09438 0.10187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02901 0.25096 0.00000 -0.29510 2 R2 0.00263 -0.00505 0.00000 -0.03605 3 R3 0.00218 -0.00186 0.00000 -0.02117 4 R4 -0.05515 -0.26410 0.00000 -0.00741 5 R5 0.00000 -0.04803 0.00051 0.00547 6 R6 0.35767 0.41121 0.00000 0.00611 7 R7 -0.00246 -0.02757 -0.01066 0.00872 8 R8 -0.00235 0.01488 -0.00716 0.01912 9 R9 -0.02901 -0.25096 0.00000 0.01936 10 R10 -0.00218 0.00186 -0.00739 0.02146 11 R11 -0.00263 0.00505 0.00000 0.02282 12 R12 0.05515 0.26410 -0.00002 0.02579 13 R13 0.00000 0.04803 -0.00326 0.03500 14 R14 0.00246 0.02757 0.00000 0.03503 15 R15 0.00235 -0.01488 -0.01066 0.03790 16 R16 -0.35767 -0.41121 0.00000 0.03833 17 A1 -0.02496 0.02708 0.00291 0.05440 18 A2 0.00364 -0.03251 0.00000 0.05923 19 A3 -0.01138 -0.00705 0.00026 0.06163 20 A4 0.02681 0.08322 0.00632 0.07965 21 A5 0.01655 -0.03065 0.00000 0.08392 22 A6 -0.01264 -0.05273 0.00000 0.09788 23 A7 -0.11434 -0.16677 0.00008 0.09868 24 A8 -0.10134 0.09309 -0.00280 0.10661 25 A9 -0.08739 -0.02823 0.00000 0.12883 26 A10 0.06926 -0.01923 -0.00038 0.13328 27 A11 -0.09439 0.12083 -0.00010 0.15157 28 A12 0.25378 -0.03356 0.00000 0.24687 29 A13 -0.01987 0.03903 -0.00130 0.31597 30 A14 -0.03745 -0.16006 0.00000 0.31747 31 A15 -0.03203 0.08455 0.00000 0.33349 32 A16 -0.00364 0.03251 0.00060 0.33696 33 A17 0.02496 -0.02708 -0.00192 0.35615 34 A18 0.01138 0.00705 0.00000 0.38110 35 A19 -0.02681 -0.08322 -0.00060 0.38185 36 A20 -0.01655 0.03065 0.00000 0.38425 37 A21 0.01264 0.05273 -0.00028 0.38663 38 A22 0.10134 -0.09309 0.00000 0.39188 39 A23 0.08739 0.02823 0.00000 0.39774 40 A24 -0.25378 0.03356 -0.00037 0.40120 41 A25 0.01987 -0.03903 0.00175 0.46695 42 A26 0.03203 -0.08455 -0.00355 0.67289 43 A27 0.03745 0.16006 0.000001000.00000 44 A28 0.11434 0.16677 0.000001000.00000 45 A29 -0.06926 0.01923 0.000001000.00000 46 A30 0.09439 -0.12083 0.000001000.00000 47 D1 0.15774 0.04101 0.000001000.00000 48 D2 0.04931 0.05211 0.000001000.00000 49 D3 0.05783 0.00220 0.000001000.00000 50 D4 -0.05060 0.01330 0.000001000.00000 51 D5 -0.04470 -0.09438 0.000001000.00000 52 D6 -0.02451 0.00997 0.000001000.00000 53 D7 -0.26554 -0.06935 0.000001000.00000 54 D8 0.06774 -0.10187 0.000001000.00000 55 D9 0.08793 0.00248 0.000001000.00000 56 D10 -0.15310 -0.07684 0.000001000.00000 57 D11 0.00351 -0.03381 0.000001000.00000 58 D12 -0.01005 -0.02905 0.000001000.00000 59 D13 -0.00748 -0.04188 0.000001000.00000 60 D14 -0.10748 0.02346 0.000001000.00000 61 D15 -0.12103 0.02822 0.000001000.00000 62 D16 -0.11846 0.01539 0.000001000.00000 63 D17 0.14792 0.00322 0.000001000.00000 64 D18 0.13436 0.00798 0.000001000.00000 65 D19 0.13693 -0.00485 0.000001000.00000 66 D20 -0.11454 -0.15958 0.000001000.00000 67 D21 -0.00611 -0.17069 0.000001000.00000 68 D22 -0.05783 -0.00220 0.000001000.00000 69 D23 0.05060 -0.01330 0.000001000.00000 70 D24 -0.15774 -0.04101 0.000001000.00000 71 D25 -0.04931 -0.05211 0.000001000.00000 72 D26 0.02451 -0.00997 0.000001000.00000 73 D27 0.26554 0.06935 0.000001000.00000 74 D28 -0.08793 -0.00248 0.000001000.00000 75 D29 0.15310 0.07684 0.000001000.00000 76 D30 0.11454 0.15958 0.000001000.00000 77 D31 0.00611 0.17069 0.000001000.00000 78 D32 -0.00351 0.03381 0.000001000.00000 79 D33 0.10748 -0.02346 0.000001000.00000 80 D34 -0.14792 -0.00322 0.000001000.00000 81 D35 0.00748 0.04188 0.000001000.00000 82 D36 0.11846 -0.01539 0.000001000.00000 83 D37 -0.13693 0.00485 0.000001000.00000 84 D38 0.01005 0.02905 0.000001000.00000 85 D39 0.12103 -0.02822 0.000001000.00000 86 D40 -0.13436 -0.00798 0.000001000.00000 87 D41 0.04470 0.09438 0.000001000.00000 88 D42 -0.06774 0.10187 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.60474448D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.03966565 RMS(Int)= 0.00108699 Iteration 2 RMS(Cart)= 0.00101544 RMS(Int)= 0.00052504 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00052504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60180 -0.00120 0.00000 -0.00153 -0.00179 2.60002 R2 2.02613 0.00020 0.00000 0.00130 0.00130 2.02743 R3 2.02962 -0.00023 0.00000 -0.00013 -0.00013 2.02949 R4 2.59413 0.00219 0.00000 0.00956 0.00979 2.60393 R5 2.03426 -0.00046 0.00000 0.00188 0.00188 2.03614 R6 4.30861 -0.00573 0.00000 -0.11652 -0.11650 4.19211 R7 2.02961 -0.00012 0.00000 -0.00048 -0.00048 2.02913 R8 2.03408 -0.00145 0.00000 -0.00401 -0.00401 2.03007 R9 2.60180 -0.00120 0.00000 -0.00153 -0.00179 2.60002 R10 2.02962 -0.00023 0.00000 -0.00013 -0.00013 2.02949 R11 2.02613 0.00020 0.00000 0.00130 0.00130 2.02743 R12 2.59413 0.00219 0.00000 0.00956 0.00979 2.60393 R13 2.03426 -0.00046 0.00000 0.00188 0.00188 2.03614 R14 2.02961 -0.00012 0.00000 -0.00048 -0.00048 2.02913 R15 2.03408 -0.00145 0.00000 -0.00401 -0.00401 2.03007 R16 4.30861 -0.00573 0.00000 -0.11651 -0.11650 4.19211 A1 2.10081 -0.00022 0.00000 -0.00245 -0.00252 2.09828 A2 2.09069 0.00004 0.00000 -0.00425 -0.00458 2.08611 A3 2.02996 -0.00042 0.00000 -0.00671 -0.00698 2.02298 A4 2.13764 0.00091 0.00000 -0.00616 -0.00629 2.13134 A5 2.05926 -0.00126 0.00000 -0.01075 -0.01085 2.04841 A6 2.04309 0.00015 0.00000 0.01158 0.01163 2.05472 A7 1.73365 0.00215 0.00000 0.03865 0.03872 1.77237 A8 2.11359 -0.00150 0.00000 -0.01426 -0.01632 2.09727 A9 2.12840 -0.00198 0.00000 -0.02372 -0.02317 2.10524 A10 1.65471 0.00373 0.00000 0.05162 0.05195 1.70666 A11 1.68003 -0.00521 0.00000 -0.07150 -0.07157 1.60846 A12 1.96681 0.00322 0.00000 0.03017 0.03127 1.99808 A13 1.74146 0.00106 0.00000 0.00956 0.00905 1.75051 A14 1.57871 -0.00116 0.00000 0.00398 0.00441 1.58312 A15 1.71686 0.00161 0.00000 0.02203 0.02198 1.73884 A16 2.09069 0.00004 0.00000 -0.00425 -0.00458 2.08611 A17 2.10081 -0.00022 0.00000 -0.00245 -0.00252 2.09828 A18 2.02996 -0.00042 0.00000 -0.00671 -0.00698 2.02298 A19 2.13764 0.00091 0.00000 -0.00616 -0.00629 2.13134 A20 2.05926 -0.00126 0.00000 -0.01074 -0.01085 2.04841 A21 2.04309 0.00015 0.00000 0.01159 0.01163 2.05472 A22 2.11359 -0.00150 0.00000 -0.01425 -0.01632 2.09727 A23 2.12840 -0.00198 0.00000 -0.02373 -0.02317 2.10524 A24 1.96681 0.00322 0.00000 0.03016 0.03127 1.99808 A25 1.74146 0.00106 0.00000 0.00955 0.00905 1.75051 A26 1.71686 0.00161 0.00000 0.02203 0.02198 1.73884 A27 1.57871 -0.00116 0.00000 0.00399 0.00441 1.58312 A28 1.73365 0.00215 0.00000 0.03865 0.03872 1.77237 A29 1.65471 0.00373 0.00000 0.05162 0.05195 1.70666 A30 1.68003 -0.00521 0.00000 -0.07150 -0.07157 1.60846 D1 3.12184 -0.00105 0.00000 -0.01236 -0.01231 3.10953 D2 0.30118 -0.00030 0.00000 0.00476 0.00471 0.30589 D3 -0.40350 -0.00289 0.00000 -0.05381 -0.05351 -0.45701 D4 3.05903 -0.00214 0.00000 -0.03668 -0.03649 3.02254 D5 -1.24210 0.00343 0.00000 0.04668 0.04687 -1.19523 D6 -3.01253 -0.00202 0.00000 -0.03637 -0.03589 -3.04843 D7 0.56351 -0.00209 0.00000 -0.02184 -0.02157 0.54194 D8 1.58135 0.00245 0.00000 0.02589 0.02590 1.60725 D9 -0.18908 -0.00300 0.00000 -0.05717 -0.05686 -0.24594 D10 -2.89622 -0.00308 0.00000 -0.04263 -0.04254 -2.93876 D11 -0.02826 -0.00100 0.00000 -0.01719 -0.01758 -0.04584 D12 2.07249 -0.00107 0.00000 -0.01967 -0.02029 2.05220 D13 -2.17409 -0.00156 0.00000 -0.02397 -0.02459 -2.19868 D14 2.11193 -0.00117 0.00000 -0.01116 -0.00990 2.10203 D15 -2.07051 -0.00125 0.00000 -0.01363 -0.01261 -2.08311 D16 -0.03390 -0.00173 0.00000 -0.01794 -0.01691 -0.05081 D17 -2.19041 0.00196 0.00000 0.01757 0.01758 -2.17283 D18 -0.08966 0.00188 0.00000 0.01510 0.01488 -0.07479 D19 1.94694 0.00140 0.00000 0.01079 0.01058 1.95752 D20 1.27541 -0.00361 0.00000 -0.04444 -0.04407 1.23135 D21 -1.54525 -0.00286 0.00000 -0.02732 -0.02705 -1.57229 D22 -0.40350 -0.00289 0.00000 -0.05381 -0.05351 -0.45701 D23 3.05903 -0.00214 0.00000 -0.03668 -0.03649 3.02254 D24 3.12184 -0.00105 0.00000 -0.01237 -0.01231 3.10953 D25 0.30118 -0.00030 0.00000 0.00476 0.00471 0.30589 D26 -3.01253 -0.00202 0.00000 -0.03636 -0.03589 -3.04843 D27 0.56351 -0.00209 0.00000 -0.02183 -0.02157 0.54194 D28 -0.18908 -0.00300 0.00000 -0.05716 -0.05686 -0.24594 D29 -2.89622 -0.00308 0.00000 -0.04263 -0.04254 -2.93876 D30 1.27541 -0.00361 0.00000 -0.04444 -0.04407 1.23135 D31 -1.54525 -0.00286 0.00000 -0.02731 -0.02705 -1.57229 D32 -0.02826 -0.00100 0.00000 -0.01719 -0.01758 -0.04584 D33 2.11193 -0.00117 0.00000 -0.01115 -0.00990 2.10203 D34 -2.19041 0.00196 0.00000 0.01758 0.01758 -2.17283 D35 -2.17409 -0.00156 0.00000 -0.02397 -0.02459 -2.19868 D36 -0.03390 -0.00173 0.00000 -0.01793 -0.01691 -0.05081 D37 1.94694 0.00140 0.00000 0.01080 0.01058 1.95752 D38 2.07249 -0.00107 0.00000 -0.01966 -0.02029 2.05220 D39 -2.07051 -0.00125 0.00000 -0.01363 -0.01261 -2.08311 D40 -0.08966 0.00188 0.00000 0.01510 0.01488 -0.07479 D41 -1.24210 0.00343 0.00000 0.04669 0.04687 -1.19523 D42 1.58135 0.00245 0.00000 0.02589 0.02590 1.60725 Item Value Threshold Converged? Maximum Force 0.005728 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.207117 0.001800 NO RMS Displacement 0.039669 0.001200 NO Predicted change in Energy=-4.891922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061462 -0.482785 0.148202 2 6 0 0.044773 0.325434 1.256586 3 6 0 1.165702 0.326182 2.057978 4 6 0 1.046854 -1.683505 2.989753 5 6 0 -0.137298 -2.133785 2.453049 6 6 0 -0.258392 -2.466544 1.121388 7 1 0 -0.960158 -0.480376 -0.437789 8 1 0 -0.868129 0.720018 1.671166 9 1 0 -1.040800 -1.925204 3.001811 10 1 0 -1.216747 -2.732570 0.716706 11 1 0 0.579659 -2.861688 0.577716 12 1 0 0.828590 -0.805167 -0.359013 13 1 0 1.182096 0.905001 2.962236 14 1 0 2.135145 0.121119 1.643035 15 1 0 1.976519 -1.965388 2.531870 16 1 0 1.099424 -1.404945 4.024492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375870 0.000000 3 C 2.409897 1.377938 0.000000 4 C 3.277881 2.836172 2.218371 0.000000 5 C 2.836172 2.740881 2.811641 1.375870 0.000000 6 C 2.218371 2.811641 3.271783 2.409897 1.377938 7 H 1.072868 2.128409 3.376192 4.150140 3.430423 8 H 2.101634 1.077480 2.107416 3.344063 3.047893 9 H 3.344063 3.047893 3.290625 2.101634 1.077480 10 H 2.592183 3.351759 4.102565 3.375081 2.130409 11 H 2.500939 3.302228 3.563304 2.724758 2.135589 12 H 1.073960 2.121978 2.689878 3.468912 3.256663 13 H 3.375081 2.130409 1.073770 2.592183 3.351759 14 H 2.724758 2.135589 1.074266 2.500939 3.302228 15 H 3.468912 3.256663 2.476548 1.073960 2.121978 16 H 4.150140 3.430423 2.620757 1.072868 2.128409 6 7 8 9 10 6 C 0.000000 7 H 2.620757 0.000000 8 H 3.290625 2.428396 0.000000 9 H 2.107416 3.731606 2.966080 0.000000 10 H 1.073770 2.543830 3.599013 2.429918 0.000000 11 H 1.074266 3.012130 4.015014 3.062536 1.806395 12 H 2.476548 1.819701 3.053960 4.005526 3.009229 13 H 4.102565 4.250728 2.429918 3.599013 4.901916 14 H 3.563304 3.777899 3.062536 4.015014 4.498534 15 H 2.689878 4.432629 4.005526 3.053960 3.752377 16 H 3.376192 5.000866 3.731606 2.428396 4.250728 11 12 13 14 15 11 H 0.000000 12 H 2.273478 0.000000 13 H 4.498534 3.752377 0.000000 14 H 3.528679 2.563842 1.806395 0.000000 15 H 2.563842 3.319798 3.009229 2.273478 0.000000 16 H 3.777899 4.432629 2.543830 3.012130 1.819701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592315 1.528165 0.208933 2 6 0 -0.592315 1.235828 -0.426842 3 6 0 -1.568970 0.463114 0.162879 4 6 0 -0.592315 -1.528165 0.208933 5 6 0 0.592315 -1.235828 -0.426842 6 6 0 1.568970 -0.463114 0.162879 7 1 0 1.344195 2.108389 -0.290128 8 1 0 -0.620054 1.347197 -1.498192 9 1 0 0.620054 -1.347197 -1.498192 10 1 0 2.444112 -0.183058 -0.392708 11 1 0 1.701134 -0.468015 1.228973 12 1 0 0.629028 1.536095 1.282236 13 1 0 -2.444112 0.183058 -0.392708 14 1 0 -1.701134 0.468015 1.228973 15 1 0 -0.629028 -1.536095 1.282236 16 1 0 -1.344195 -2.108389 -0.290128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166351 3.6707282 2.3534357 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8844193672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.600793144 A.U. after 12 cycles Convg = 0.7234D-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 -0.001035200 -0.006563327 0.004212339 2 6 0.003657874 0.004224405 -0.002546864 3 6 -0.001091262 -0.003510703 0.007672772 4 6 -0.000531096 0.007083440 -0.003381644 5 6 0.001524624 -0.005945334 -0.000201706 6 6 -0.004650242 0.005417259 -0.004627728 7 1 0.000309455 -0.000343469 -0.000504898 8 1 0.001419229 0.000899547 -0.000705757 9 1 0.000729207 -0.001612969 -0.000433680 10 1 -0.000025117 -0.001922098 0.001744121 11 1 0.001196281 0.001534005 0.001593492 12 1 -0.000338528 0.001776572 -0.001303226 13 1 -0.000423105 0.002070937 -0.001506404 14 1 -0.001423694 -0.001458489 -0.001472882 15 1 -0.000002520 -0.001663322 0.001484103 16 1 0.000684095 0.000013546 -0.000022037 ------------------------------------------------------------------- Cartesian Forces: Max 0.007672772 RMS 0.002841743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003033795 RMS 0.001184412 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 22 23 24 Eigenvalues --- -0.29504 -0.03589 -0.02156 -0.00744 0.00444 Eigenvalues --- 0.00607 0.01089 0.01934 0.01987 0.02282 Eigenvalues --- 0.02314 0.02695 0.03497 0.03504 0.03826 Eigenvalues --- 0.04475 0.05517 0.05914 0.06150 0.07743 Eigenvalues --- 0.08371 0.09710 0.09875 0.10993 0.12818 Eigenvalues --- 0.13328 0.15028 0.24646 0.31610 0.31737 Eigenvalues --- 0.33331 0.33610 0.35748 0.38109 0.38184 Eigenvalues --- 0.38406 0.38663 0.39137 0.39749 0.40107 Eigenvalues --- 0.46669 0.670641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25092 -0.00502 -0.00187 -0.26364 -0.04787 R6 R7 R8 R9 R10 1 0.41515 -0.02755 0.01468 -0.25092 0.00187 R11 R12 R13 R14 R15 1 0.00502 0.26364 0.04787 0.02755 -0.01468 R16 A1 A2 A3 A4 1 -0.41515 0.02822 -0.03242 -0.00902 0.08408 A5 A6 A7 A8 A9 1 -0.03076 -0.05350 -0.16747 0.10115 -0.03235 A10 A11 A12 A13 A14 1 -0.02297 0.11539 -0.03504 0.04241 -0.15934 A15 A16 A17 A18 A19 1 0.08135 0.03242 -0.02822 0.00902 -0.08408 A20 A21 A22 A23 A24 1 0.03076 0.05350 -0.10115 0.03235 0.03504 A25 A26 A27 A28 A29 1 -0.04241 -0.08135 0.15934 0.16747 0.02297 A30 D1 D2 D3 D4 1 -0.11539 0.03912 0.05115 0.00166 0.01370 D5 D6 D7 D8 D9 1 -0.09274 0.00793 -0.07025 -0.10052 0.00015 D10 D11 D12 D13 D14 1 -0.07802 -0.02787 -0.02424 -0.03824 0.02239 D15 D16 D17 D18 D19 1 0.02602 0.01202 0.00385 0.00748 -0.00652 D20 D21 D22 D23 D24 1 -0.15587 -0.16790 -0.00166 -0.01370 -0.03912 D25 D26 D27 D28 D29 1 -0.05115 -0.00793 0.07025 -0.00015 0.07802 D30 D31 D32 D33 D34 1 0.15587 0.16790 0.02787 -0.02239 -0.00385 D35 D36 D37 D38 D39 1 0.03824 -0.01202 0.00652 0.02424 -0.02602 D40 D41 D42 1 -0.00748 0.09274 0.10052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02785 0.25092 0.00000 -0.29504 2 R2 0.00264 -0.00502 0.00000 -0.03589 3 R3 0.00220 -0.00187 0.00000 -0.02156 4 R4 -0.05798 -0.26364 0.00000 -0.00744 5 R5 0.00000 -0.04787 -0.00359 0.00444 6 R6 0.35710 0.41515 0.00000 0.00607 7 R7 -0.00247 -0.02755 -0.00401 0.01089 8 R8 -0.00236 0.01468 0.00000 0.01934 9 R9 -0.02785 -0.25092 0.00239 0.01987 10 R10 -0.00220 0.00187 0.00000 0.02282 11 R11 -0.00264 0.00502 0.00408 0.02314 12 R12 0.05798 0.26364 0.00134 0.02695 13 R13 0.00000 0.04787 0.00000 0.03497 14 R14 0.00247 0.02755 0.00026 0.03504 15 R15 0.00236 -0.01468 0.00000 0.03826 16 R16 -0.35710 -0.41515 0.00611 0.04475 17 A1 -0.02734 0.02822 -0.00018 0.05517 18 A2 0.00450 -0.03242 0.00000 0.05914 19 A3 -0.01313 -0.00902 0.00023 0.06150 20 A4 0.02784 0.08408 0.00303 0.07743 21 A5 0.01726 -0.03076 0.00000 0.08371 22 A6 -0.01248 -0.05350 0.00000 0.09710 23 A7 -0.11630 -0.16747 -0.00038 0.09875 24 A8 -0.09500 0.10115 0.00115 0.10993 25 A9 -0.09178 -0.03235 0.00000 0.12818 26 A10 0.06691 -0.02297 0.00144 0.13328 27 A11 -0.09432 0.11539 0.00075 0.15028 28 A12 0.25798 -0.03504 0.00000 0.24646 29 A13 -0.01693 0.04241 0.00112 0.31610 30 A14 -0.04034 -0.15934 0.00000 0.31737 31 A15 -0.03225 0.08135 0.00000 0.33331 32 A16 -0.00450 0.03242 0.00105 0.33610 33 A17 0.02734 -0.02822 0.00235 0.35748 34 A18 0.01313 0.00902 0.00000 0.38109 35 A19 -0.02784 -0.08408 0.00005 0.38184 36 A20 -0.01726 0.03076 0.00000 0.38406 37 A21 0.01248 0.05350 -0.00011 0.38663 38 A22 0.09500 -0.10115 0.00000 0.39137 39 A23 0.09178 0.03235 0.00000 0.39749 40 A24 -0.25798 0.03504 -0.00001 0.40107 41 A25 0.01693 -0.04241 0.00103 0.46669 42 A26 0.03225 -0.08135 -0.00326 0.67064 43 A27 0.04034 0.15934 0.000001000.00000 44 A28 0.11630 0.16747 0.000001000.00000 45 A29 -0.06691 0.02297 0.000001000.00000 46 A30 0.09432 -0.11539 0.000001000.00000 47 D1 0.15714 0.03912 0.000001000.00000 48 D2 0.05014 0.05115 0.000001000.00000 49 D3 0.05827 0.00166 0.000001000.00000 50 D4 -0.04873 0.01370 0.000001000.00000 51 D5 -0.04830 -0.09274 0.000001000.00000 52 D6 -0.01628 0.00793 0.000001000.00000 53 D7 -0.26360 -0.07025 0.000001000.00000 54 D8 0.06455 -0.10052 0.000001000.00000 55 D9 0.09657 0.00015 0.000001000.00000 56 D10 -0.15074 -0.07802 0.000001000.00000 57 D11 0.00814 -0.02787 0.000001000.00000 58 D12 -0.00727 -0.02424 0.000001000.00000 59 D13 -0.00494 -0.03824 0.000001000.00000 60 D14 -0.10500 0.02239 0.000001000.00000 61 D15 -0.12040 0.02602 0.000001000.00000 62 D16 -0.11807 0.01202 0.000001000.00000 63 D17 0.14797 0.00385 0.000001000.00000 64 D18 0.13256 0.00748 0.000001000.00000 65 D19 0.13489 -0.00652 0.000001000.00000 66 D20 -0.11685 -0.15587 0.000001000.00000 67 D21 -0.00985 -0.16790 0.000001000.00000 68 D22 -0.05827 -0.00166 0.000001000.00000 69 D23 0.04873 -0.01370 0.000001000.00000 70 D24 -0.15714 -0.03912 0.000001000.00000 71 D25 -0.05014 -0.05115 0.000001000.00000 72 D26 0.01628 -0.00793 0.000001000.00000 73 D27 0.26360 0.07025 0.000001000.00000 74 D28 -0.09657 -0.00015 0.000001000.00000 75 D29 0.15074 0.07802 0.000001000.00000 76 D30 0.11685 0.15587 0.000001000.00000 77 D31 0.00985 0.16790 0.000001000.00000 78 D32 -0.00814 0.02787 0.000001000.00000 79 D33 0.10500 -0.02239 0.000001000.00000 80 D34 -0.14797 -0.00385 0.000001000.00000 81 D35 0.00494 0.03824 0.000001000.00000 82 D36 0.11807 -0.01202 0.000001000.00000 83 D37 -0.13489 0.00652 0.000001000.00000 84 D38 0.00727 0.02424 0.000001000.00000 85 D39 0.12040 -0.02602 0.000001000.00000 86 D40 -0.13256 -0.00748 0.000001000.00000 87 D41 0.04830 0.09274 0.000001000.00000 88 D42 -0.06455 0.10052 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.58879995D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02125824 RMS(Int)= 0.00036577 Iteration 2 RMS(Cart)= 0.00039553 RMS(Int)= 0.00011641 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60002 0.00143 0.00000 0.00853 0.00849 2.60851 R2 2.02743 0.00002 0.00000 0.00020 0.00020 2.02763 R3 2.02949 -0.00020 0.00000 -0.00010 -0.00010 2.02940 R4 2.60393 -0.00079 0.00000 -0.00141 -0.00138 2.60255 R5 2.03614 -0.00114 0.00000 -0.00174 -0.00174 2.03440 R6 4.19211 -0.00207 0.00000 -0.06168 -0.06168 4.13043 R7 2.02913 -0.00016 0.00000 -0.00043 -0.00043 2.02870 R8 2.03007 -0.00044 0.00000 -0.00031 -0.00030 2.02977 R9 2.60002 0.00143 0.00000 0.00852 0.00849 2.60851 R10 2.02949 -0.00020 0.00000 -0.00010 -0.00010 2.02940 R11 2.02743 0.00002 0.00000 0.00020 0.00020 2.02763 R12 2.60393 -0.00079 0.00000 -0.00141 -0.00138 2.60255 R13 2.03614 -0.00114 0.00000 -0.00175 -0.00174 2.03440 R14 2.02913 -0.00016 0.00000 -0.00043 -0.00043 2.02870 R15 2.03007 -0.00044 0.00000 -0.00031 -0.00030 2.02977 R16 4.19211 -0.00207 0.00000 -0.06168 -0.06168 4.13043 A1 2.09828 0.00028 0.00000 0.00370 0.00349 2.10178 A2 2.08611 -0.00065 0.00000 -0.01186 -0.01216 2.07395 A3 2.02298 -0.00035 0.00000 -0.00561 -0.00572 2.01726 A4 2.13134 0.00047 0.00000 -0.01054 -0.01057 2.12077 A5 2.04841 0.00024 0.00000 0.00891 0.00879 2.05720 A6 2.05472 -0.00092 0.00000 -0.00426 -0.00430 2.05042 A7 1.77237 0.00003 0.00000 0.00498 0.00505 1.77742 A8 2.09727 -0.00067 0.00000 -0.00814 -0.00847 2.08880 A9 2.10524 -0.00084 0.00000 -0.00861 -0.00865 2.09659 A10 1.70666 0.00303 0.00000 0.03259 0.03262 1.73928 A11 1.60846 -0.00183 0.00000 -0.02267 -0.02274 1.58572 A12 1.99808 0.00102 0.00000 0.01060 0.01078 2.00886 A13 1.75051 0.00207 0.00000 0.03122 0.03123 1.78174 A14 1.58312 -0.00031 0.00000 0.00421 0.00440 1.58752 A15 1.73884 -0.00015 0.00000 -0.00386 -0.00404 1.73480 A16 2.08611 -0.00065 0.00000 -0.01186 -0.01216 2.07395 A17 2.09828 0.00028 0.00000 0.00370 0.00349 2.10178 A18 2.02298 -0.00035 0.00000 -0.00561 -0.00572 2.01726 A19 2.13134 0.00047 0.00000 -0.01053 -0.01057 2.12077 A20 2.04841 0.00024 0.00000 0.00891 0.00879 2.05720 A21 2.05472 -0.00092 0.00000 -0.00426 -0.00430 2.05042 A22 2.09727 -0.00067 0.00000 -0.00815 -0.00847 2.08880 A23 2.10524 -0.00084 0.00000 -0.00861 -0.00865 2.09659 A24 1.99808 0.00102 0.00000 0.01061 0.01078 2.00886 A25 1.75051 0.00207 0.00000 0.03122 0.03123 1.78174 A26 1.73884 -0.00015 0.00000 -0.00386 -0.00404 1.73480 A27 1.58312 -0.00031 0.00000 0.00420 0.00440 1.58752 A28 1.77237 0.00003 0.00000 0.00497 0.00505 1.77742 A29 1.70666 0.00303 0.00000 0.03259 0.03262 1.73928 A30 1.60846 -0.00183 0.00000 -0.02267 -0.02274 1.58572 D1 3.10953 -0.00041 0.00000 -0.01080 -0.01078 3.09875 D2 0.30589 0.00049 0.00000 0.00962 0.00969 0.31558 D3 -0.45701 -0.00242 0.00000 -0.04883 -0.04872 -0.50573 D4 3.02254 -0.00152 0.00000 -0.02841 -0.02825 2.99429 D5 -1.19523 0.00289 0.00000 0.03407 0.03400 -1.16124 D6 -3.04843 -0.00056 0.00000 -0.00582 -0.00581 -3.05424 D7 0.54194 0.00045 0.00000 0.00734 0.00733 0.54928 D8 1.60725 0.00220 0.00000 0.01599 0.01601 1.62326 D9 -0.24594 -0.00126 0.00000 -0.02390 -0.02380 -0.26974 D10 -2.93876 -0.00024 0.00000 -0.01074 -0.01065 -2.94941 D11 -0.04584 0.00012 0.00000 0.00720 0.00712 -0.03872 D12 2.05220 -0.00036 0.00000 -0.00027 -0.00026 2.05194 D13 -2.19868 -0.00079 0.00000 -0.00555 -0.00563 -2.20431 D14 2.10203 0.00042 0.00000 0.01086 0.01100 2.11303 D15 -2.08311 -0.00006 0.00000 0.00339 0.00363 -2.07948 D16 -0.05081 -0.00049 0.00000 -0.00188 -0.00175 -0.05256 D17 -2.17283 0.00147 0.00000 0.02124 0.02114 -2.15168 D18 -0.07479 0.00099 0.00000 0.01377 0.01377 -0.06101 D19 1.95752 0.00056 0.00000 0.00850 0.00840 1.96591 D20 1.23135 -0.00172 0.00000 -0.02837 -0.02846 1.20289 D21 -1.57229 -0.00082 0.00000 -0.00795 -0.00799 -1.58028 D22 -0.45701 -0.00242 0.00000 -0.04883 -0.04872 -0.50573 D23 3.02254 -0.00152 0.00000 -0.02840 -0.02825 2.99429 D24 3.10953 -0.00041 0.00000 -0.01080 -0.01078 3.09875 D25 0.30589 0.00049 0.00000 0.00962 0.00969 0.31558 D26 -3.04843 -0.00056 0.00000 -0.00582 -0.00581 -3.05424 D27 0.54194 0.00045 0.00000 0.00734 0.00733 0.54928 D28 -0.24594 -0.00126 0.00000 -0.02390 -0.02380 -0.26974 D29 -2.93876 -0.00024 0.00000 -0.01074 -0.01065 -2.94941 D30 1.23135 -0.00172 0.00000 -0.02837 -0.02846 1.20289 D31 -1.57229 -0.00082 0.00000 -0.00795 -0.00799 -1.58028 D32 -0.04584 0.00012 0.00000 0.00720 0.00712 -0.03872 D33 2.10203 0.00042 0.00000 0.01086 0.01100 2.11303 D34 -2.17283 0.00147 0.00000 0.02124 0.02114 -2.15168 D35 -2.19868 -0.00079 0.00000 -0.00555 -0.00563 -2.20431 D36 -0.05081 -0.00049 0.00000 -0.00188 -0.00175 -0.05256 D37 1.95752 0.00056 0.00000 0.00850 0.00840 1.96591 D38 2.05220 -0.00036 0.00000 -0.00027 -0.00026 2.05194 D39 -2.08311 -0.00006 0.00000 0.00339 0.00363 -2.07948 D40 -0.07479 0.00099 0.00000 0.01377 0.01377 -0.06101 D41 -1.19523 0.00289 0.00000 0.03407 0.03400 -1.16124 D42 1.60725 0.00220 0.00000 0.01599 0.01601 1.62326 Item Value Threshold Converged? Maximum Force 0.003034 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.073208 0.001800 NO RMS Displacement 0.021193 0.001200 NO Predicted change in Energy=-1.364075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064588 -0.498868 0.169299 2 6 0 0.050974 0.336882 1.261806 3 6 0 1.168895 0.319988 2.065964 4 6 0 1.037082 -1.663140 2.975496 5 6 0 -0.144028 -2.145058 2.448110 6 6 0 -0.260127 -2.460834 1.112629 7 1 0 -0.959657 -0.498995 -0.422415 8 1 0 -0.851956 0.752763 1.675006 9 1 0 -1.052283 -1.959506 2.995484 10 1 0 -1.213412 -2.756479 0.717239 11 1 0 0.591502 -2.825057 0.568781 12 1 0 0.827660 -0.812412 -0.339489 13 1 0 1.194559 0.923664 2.953324 14 1 0 2.129652 0.082380 1.648602 15 1 0 1.964688 -1.953906 2.519114 16 1 0 1.096810 -1.385624 4.010239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380363 0.000000 3 C 2.406105 1.377208 0.000000 4 C 3.231709 2.812335 2.185730 0.000000 5 C 2.812335 2.757783 2.818909 1.380363 0.000000 6 C 2.185730 2.818909 3.268626 2.406105 1.377208 7 H 1.072975 2.134635 3.375425 4.109501 3.408032 8 H 2.110374 1.076557 2.103326 3.331115 3.081593 9 H 3.331115 3.081593 3.315679 2.110374 1.076557 10 H 2.591687 3.385869 4.118142 3.370436 2.124461 11 H 2.449734 3.281815 3.530757 2.709404 2.129620 12 H 1.073910 2.118552 2.680481 3.428808 3.238955 13 H 3.370436 2.124461 1.073541 2.591687 3.385869 14 H 2.709404 2.129620 1.074105 2.449734 3.281815 15 H 3.428808 3.238955 2.451371 1.073910 2.118552 16 H 4.109501 3.408032 2.587376 1.072975 2.134635 6 7 8 9 10 6 C 0.000000 7 H 2.587376 0.000000 8 H 3.315679 2.444927 0.000000 9 H 2.103326 3.718024 3.023276 0.000000 10 H 1.073541 2.541542 3.655509 2.418994 0.000000 11 H 1.074105 2.966332 4.013489 3.056157 1.812307 12 H 2.451371 1.816483 3.054353 3.996505 3.010322 13 H 4.118142 4.249732 2.418994 3.655509 4.933746 14 H 3.530757 3.764431 3.056157 4.013489 4.483596 15 H 2.680481 4.395583 3.996505 3.054353 3.740481 16 H 3.375425 4.966245 3.718024 2.444927 4.249732 11 12 13 14 15 11 H 0.000000 12 H 2.220689 0.000000 13 H 4.483596 3.740481 0.000000 14 H 3.461951 2.539359 1.812307 0.000000 15 H 2.539359 3.281380 3.010322 2.220689 0.000000 16 H 3.764431 4.395583 2.541542 2.966332 1.816483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202827 1.078978 0.202861 2 6 0 0.010983 1.378848 -0.425620 3 6 0 -1.202827 1.106429 0.165274 4 6 0 -1.202827 -1.078978 0.202861 5 6 0 -0.010983 -1.378848 -0.425620 6 6 0 1.202827 -1.106429 0.165274 7 1 0 2.138124 1.262664 -0.289840 8 1 0 0.024823 1.511434 -1.493891 9 1 0 -0.024823 -1.511434 -1.493891 10 1 0 2.110586 -1.277062 -0.381854 11 1 0 1.301823 -1.140847 1.234253 12 1 0 1.236423 1.078482 1.276245 13 1 0 -2.110586 1.277062 -0.381854 14 1 0 -1.301823 1.140847 1.234253 15 1 0 -1.236423 -1.078482 1.276245 16 1 0 -2.138124 -1.262664 -0.289840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356115 3.7067217 2.3708349 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.4197321717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.601941605 A.U. after 12 cycles Convg = 0.8079D-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 -0.001678200 -0.002288194 0.003729218 2 6 0.001489492 -0.000027392 -0.004908016 3 6 -0.000528990 -0.003683329 0.005787791 4 6 -0.002484344 0.003670431 -0.001521587 5 6 0.004405516 -0.001930137 0.001781562 6 6 -0.002885165 0.004817052 -0.003977072 7 1 0.000164770 0.000545110 -0.000414717 8 1 0.000373524 0.000817057 -0.001287930 9 1 0.000755105 -0.001191836 0.000689355 10 1 0.000339674 -0.001335101 -0.000004333 11 1 0.000063057 -0.000436716 0.001393814 12 1 -0.000419788 0.001129761 -0.001361108 13 1 0.000789018 0.000960301 -0.000594276 14 1 -0.000826443 0.000690210 -0.000988948 15 1 0.000314768 -0.001094887 0.001416806 16 1 0.000128006 -0.000642331 0.000259441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005787791 RMS 0.002100745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002240302 RMS 0.000865743 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 23 24 25 Eigenvalues --- -0.29430 -0.03570 -0.02154 -0.00729 0.00552 Eigenvalues --- 0.00604 0.01086 0.01927 0.01993 0.02273 Eigenvalues --- 0.02343 0.02665 0.03485 0.03496 0.03837 Eigenvalues --- 0.04336 0.05489 0.05898 0.06175 0.08223 Eigenvalues --- 0.08330 0.09616 0.10037 0.11125 0.12753 Eigenvalues --- 0.13434 0.14920 0.24587 0.31641 0.31726 Eigenvalues --- 0.33323 0.33554 0.36083 0.38108 0.38190 Eigenvalues --- 0.38398 0.38665 0.39117 0.39742 0.40104 Eigenvalues --- 0.46713 0.670801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25091 -0.00501 -0.00188 -0.26341 -0.04779 R6 R7 R8 R9 R10 1 0.41804 -0.02749 0.01461 -0.25091 0.00188 R11 R12 R13 R14 R15 1 0.00501 0.26341 0.04779 0.02749 -0.01461 R16 A1 A2 A3 A4 1 -0.41804 0.02945 -0.03419 -0.00927 0.08503 A5 A6 A7 A8 A9 1 -0.03105 -0.05425 -0.16649 0.10466 -0.03279 A10 A11 A12 A13 A14 1 -0.02522 0.11140 -0.03597 0.04380 -0.15917 A15 A16 A17 A18 A19 1 0.07905 0.03419 -0.02945 0.00927 -0.08503 A20 A21 A22 A23 A24 1 0.03105 0.05425 -0.10466 0.03279 0.03597 A25 A26 A27 A28 A29 1 -0.04380 -0.07905 0.15917 0.16649 0.02522 A30 D1 D2 D3 D4 1 -0.11140 0.03784 0.05062 0.00134 0.01412 D5 D6 D7 D8 D9 1 -0.09169 0.00778 -0.07090 -0.10001 -0.00055 D10 D11 D12 D13 D14 1 -0.07923 -0.02363 -0.02291 -0.03623 0.02318 D15 D16 D17 D18 D19 1 0.02389 0.01058 0.00587 0.00658 -0.00673 D20 D21 D22 D23 D24 1 -0.15327 -0.16605 -0.00134 -0.01412 -0.03784 D25 D26 D27 D28 D29 1 -0.05062 -0.00778 0.07090 0.00055 0.07923 D30 D31 D32 D33 D34 1 0.15327 0.16605 0.02363 -0.02318 -0.00587 D35 D36 D37 D38 D39 1 0.03623 -0.01058 0.00673 0.02291 -0.02389 D40 D41 D42 1 -0.00658 0.09169 0.10001 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02814 0.25091 0.00000 -0.29430 2 R2 0.00265 -0.00501 0.00000 -0.03570 3 R3 0.00220 -0.00188 0.00000 -0.02154 4 R4 -0.05816 -0.26341 0.00000 -0.00729 5 R5 0.00000 -0.04779 -0.00210 0.00552 6 R6 0.35776 0.41804 0.00000 0.00604 7 R7 -0.00248 -0.02749 -0.00295 0.01086 8 R8 -0.00237 0.01461 0.00000 0.01927 9 R9 -0.02814 -0.25091 0.00209 0.01993 10 R10 -0.00220 0.00188 0.00000 0.02273 11 R11 -0.00265 0.00501 0.00182 0.02343 12 R12 0.05816 0.26341 0.00046 0.02665 13 R13 0.00000 0.04779 0.00000 0.03485 14 R14 0.00248 0.02749 0.00041 0.03496 15 R15 0.00237 -0.01461 0.00000 0.03837 16 R16 -0.35776 -0.41804 -0.00227 0.04336 17 A1 -0.02897 0.02945 0.00008 0.05489 18 A2 0.00383 -0.03419 0.00000 0.05898 19 A3 -0.01407 -0.00927 0.00022 0.06175 20 A4 0.02965 0.08503 0.00010 0.08223 21 A5 0.01852 -0.03105 0.00000 0.08330 22 A6 -0.01351 -0.05425 0.00000 0.09616 23 A7 -0.11708 -0.16649 0.00114 0.10037 24 A8 -0.09226 0.10466 -0.00097 0.11125 25 A9 -0.09409 -0.03279 0.00000 0.12753 26 A10 0.06630 -0.02522 -0.00107 0.13434 27 A11 -0.09368 0.11140 0.00090 0.14920 28 A12 0.25984 -0.03597 0.00000 0.24587 29 A13 -0.01614 0.04380 -0.00086 0.31641 30 A14 -0.04163 -0.15917 0.00000 0.31726 31 A15 -0.03213 0.07905 0.00000 0.33323 32 A16 -0.00383 0.03419 0.00081 0.33554 33 A17 0.02897 -0.02945 -0.00286 0.36083 34 A18 0.01407 0.00927 0.00000 0.38108 35 A19 -0.02965 -0.08503 -0.00056 0.38190 36 A20 -0.01852 0.03105 0.00000 0.38398 37 A21 0.01351 0.05425 -0.00034 0.38665 38 A22 0.09226 -0.10466 0.00000 0.39117 39 A23 0.09409 0.03279 0.00000 0.39742 40 A24 -0.25984 0.03597 0.00021 0.40104 41 A25 0.01614 -0.04380 0.00204 0.46713 42 A26 0.03213 -0.07905 -0.00460 0.67080 43 A27 0.04163 0.15917 0.000001000.00000 44 A28 0.11708 0.16649 0.000001000.00000 45 A29 -0.06630 0.02522 0.000001000.00000 46 A30 0.09368 -0.11140 0.000001000.00000 47 D1 0.15669 0.03784 0.000001000.00000 48 D2 0.05029 0.05062 0.000001000.00000 49 D3 0.05851 0.00134 0.000001000.00000 50 D4 -0.04789 0.01412 0.000001000.00000 51 D5 -0.04949 -0.09169 0.000001000.00000 52 D6 -0.01404 0.00778 0.000001000.00000 53 D7 -0.26089 -0.07090 0.000001000.00000 54 D8 0.06275 -0.10001 0.000001000.00000 55 D9 0.09820 -0.00055 0.000001000.00000 56 D10 -0.14865 -0.07923 0.000001000.00000 57 D11 0.01067 -0.02363 0.000001000.00000 58 D12 -0.00624 -0.02291 0.000001000.00000 59 D13 -0.00313 -0.03623 0.000001000.00000 60 D14 -0.10462 0.02318 0.000001000.00000 61 D15 -0.12153 0.02389 0.000001000.00000 62 D16 -0.11842 0.01058 0.000001000.00000 63 D17 0.14835 0.00587 0.000001000.00000 64 D18 0.13144 0.00658 0.000001000.00000 65 D19 0.13455 -0.00673 0.000001000.00000 66 D20 -0.11813 -0.15327 0.000001000.00000 67 D21 -0.01173 -0.16605 0.000001000.00000 68 D22 -0.05851 -0.00134 0.000001000.00000 69 D23 0.04789 -0.01412 0.000001000.00000 70 D24 -0.15669 -0.03784 0.000001000.00000 71 D25 -0.05029 -0.05062 0.000001000.00000 72 D26 0.01404 -0.00778 0.000001000.00000 73 D27 0.26089 0.07090 0.000001000.00000 74 D28 -0.09820 0.00055 0.000001000.00000 75 D29 0.14865 0.07923 0.000001000.00000 76 D30 0.11813 0.15327 0.000001000.00000 77 D31 0.01173 0.16605 0.000001000.00000 78 D32 -0.01067 0.02363 0.000001000.00000 79 D33 0.10462 -0.02318 0.000001000.00000 80 D34 -0.14835 -0.00587 0.000001000.00000 81 D35 0.00313 0.03623 0.000001000.00000 82 D36 0.11842 -0.01058 0.000001000.00000 83 D37 -0.13455 0.00673 0.000001000.00000 84 D38 0.00624 0.02291 0.000001000.00000 85 D39 0.12153 -0.02389 0.000001000.00000 86 D40 -0.13144 -0.00658 0.000001000.00000 87 D41 0.04949 0.09169 0.000001000.00000 88 D42 -0.06275 0.10001 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56979707D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00966654 RMS(Int)= 0.00008423 Iteration 2 RMS(Cart)= 0.00006239 RMS(Int)= 0.00005787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60851 -0.00158 0.00000 -0.00450 -0.00453 2.60398 R2 2.02763 0.00009 0.00000 0.00062 0.00062 2.02825 R3 2.02940 -0.00003 0.00000 0.00024 0.00024 2.02963 R4 2.60255 0.00224 0.00000 0.00915 0.00918 2.61173 R5 2.03440 -0.00049 0.00000 0.00087 0.00087 2.03527 R6 4.13043 -0.00086 0.00000 -0.03694 -0.03694 4.09349 R7 2.02870 0.00007 0.00000 -0.00006 -0.00006 2.02864 R8 2.02977 -0.00051 0.00000 -0.00040 -0.00040 2.02937 R9 2.60851 -0.00158 0.00000 -0.00450 -0.00453 2.60398 R10 2.02940 -0.00003 0.00000 0.00024 0.00024 2.02963 R11 2.02763 0.00009 0.00000 0.00062 0.00062 2.02825 R12 2.60255 0.00224 0.00000 0.00915 0.00918 2.61173 R13 2.03440 -0.00049 0.00000 0.00087 0.00087 2.03527 R14 2.02870 0.00007 0.00000 -0.00006 -0.00006 2.02864 R15 2.02977 -0.00051 0.00000 -0.00040 -0.00040 2.02937 R16 4.13043 -0.00086 0.00000 -0.03694 -0.03694 4.09349 A1 2.10178 -0.00030 0.00000 -0.00147 -0.00147 2.10031 A2 2.07395 0.00020 0.00000 -0.00147 -0.00154 2.07241 A3 2.01726 -0.00040 0.00000 -0.00647 -0.00661 2.01064 A4 2.12077 0.00179 0.00000 0.00307 0.00304 2.12381 A5 2.05720 -0.00126 0.00000 -0.00453 -0.00454 2.05266 A6 2.05042 -0.00057 0.00000 -0.00118 -0.00117 2.04925 A7 1.77742 0.00074 0.00000 0.01299 0.01300 1.79042 A8 2.08880 0.00027 0.00000 -0.00432 -0.00456 2.08424 A9 2.09659 -0.00106 0.00000 -0.01015 -0.01018 2.08641 A10 1.73928 0.00081 0.00000 0.01300 0.01304 1.75231 A11 1.58572 -0.00011 0.00000 -0.00238 -0.00234 1.58338 A12 2.00886 0.00012 0.00000 0.00384 0.00375 2.01262 A13 1.78174 -0.00031 0.00000 -0.00225 -0.00232 1.77942 A14 1.58752 0.00006 0.00000 0.01345 0.01349 1.60102 A15 1.73480 0.00139 0.00000 0.01009 0.01009 1.74490 A16 2.07395 0.00020 0.00000 -0.00147 -0.00154 2.07241 A17 2.10178 -0.00030 0.00000 -0.00146 -0.00147 2.10031 A18 2.01726 -0.00040 0.00000 -0.00647 -0.00661 2.01064 A19 2.12077 0.00179 0.00000 0.00307 0.00304 2.12381 A20 2.05720 -0.00126 0.00000 -0.00453 -0.00454 2.05266 A21 2.05042 -0.00057 0.00000 -0.00118 -0.00117 2.04925 A22 2.08880 0.00027 0.00000 -0.00432 -0.00456 2.08424 A23 2.09659 -0.00106 0.00000 -0.01015 -0.01018 2.08641 A24 2.00886 0.00012 0.00000 0.00384 0.00375 2.01262 A25 1.78174 -0.00031 0.00000 -0.00225 -0.00232 1.77942 A26 1.73480 0.00139 0.00000 0.01009 0.01009 1.74490 A27 1.58752 0.00006 0.00000 0.01345 0.01349 1.60102 A28 1.77742 0.00074 0.00000 0.01299 0.01300 1.79042 A29 1.73928 0.00081 0.00000 0.01300 0.01304 1.75231 A30 1.58572 -0.00011 0.00000 -0.00238 -0.00234 1.58338 D1 3.09875 -0.00021 0.00000 -0.00538 -0.00539 3.09336 D2 0.31558 0.00006 0.00000 0.00323 0.00322 0.31880 D3 -0.50573 -0.00153 0.00000 -0.02976 -0.02972 -0.53544 D4 2.99429 -0.00126 0.00000 -0.02114 -0.02110 2.97319 D5 -1.16124 0.00103 0.00000 0.00915 0.00922 -1.15202 D6 -3.05424 -0.00057 0.00000 -0.01367 -0.01360 -3.06784 D7 0.54928 0.00105 0.00000 0.01133 0.01131 0.56059 D8 1.62326 0.00063 0.00000 -0.00009 -0.00004 1.62322 D9 -0.26974 -0.00097 0.00000 -0.02291 -0.02286 -0.29260 D10 -2.94941 0.00064 0.00000 0.00209 0.00205 -2.94736 D11 -0.03872 -0.00062 0.00000 -0.00235 -0.00236 -0.04109 D12 2.05194 -0.00045 0.00000 -0.00074 -0.00080 2.05114 D13 -2.20431 -0.00071 0.00000 -0.00373 -0.00373 -2.20804 D14 2.11303 0.00021 0.00000 0.00214 0.00221 2.11524 D15 -2.07948 0.00039 0.00000 0.00375 0.00377 -2.07571 D16 -0.05256 0.00012 0.00000 0.00076 0.00085 -0.05171 D17 -2.15168 0.00039 0.00000 0.00686 0.00688 -2.14481 D18 -0.06101 0.00056 0.00000 0.00847 0.00844 -0.05257 D19 1.96591 0.00030 0.00000 0.00548 0.00552 1.97143 D20 1.20289 -0.00159 0.00000 -0.01565 -0.01563 1.18726 D21 -1.58028 -0.00132 0.00000 -0.00704 -0.00701 -1.58730 D22 -0.50573 -0.00153 0.00000 -0.02975 -0.02972 -0.53544 D23 2.99429 -0.00126 0.00000 -0.02114 -0.02110 2.97319 D24 3.09875 -0.00021 0.00000 -0.00538 -0.00539 3.09336 D25 0.31558 0.00006 0.00000 0.00323 0.00322 0.31880 D26 -3.05424 -0.00057 0.00000 -0.01367 -0.01360 -3.06784 D27 0.54928 0.00105 0.00000 0.01133 0.01131 0.56059 D28 -0.26974 -0.00097 0.00000 -0.02291 -0.02286 -0.29260 D29 -2.94941 0.00064 0.00000 0.00209 0.00205 -2.94736 D30 1.20289 -0.00159 0.00000 -0.01566 -0.01563 1.18726 D31 -1.58028 -0.00132 0.00000 -0.00704 -0.00701 -1.58730 D32 -0.03872 -0.00062 0.00000 -0.00235 -0.00236 -0.04109 D33 2.11303 0.00021 0.00000 0.00214 0.00221 2.11524 D34 -2.15168 0.00039 0.00000 0.00686 0.00688 -2.14481 D35 -2.20431 -0.00071 0.00000 -0.00373 -0.00373 -2.20804 D36 -0.05256 0.00012 0.00000 0.00076 0.00085 -0.05171 D37 1.96591 0.00030 0.00000 0.00548 0.00552 1.97143 D38 2.05194 -0.00045 0.00000 -0.00074 -0.00080 2.05114 D39 -2.07948 0.00039 0.00000 0.00374 0.00377 -2.07571 D40 -0.06101 0.00056 0.00000 0.00847 0.00844 -0.05257 D41 -1.16124 0.00103 0.00000 0.00915 0.00922 -1.15202 D42 1.62326 0.00063 0.00000 -0.00009 -0.00004 1.62322 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.034995 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-4.777779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068524 -0.503456 0.166336 2 6 0 0.050504 0.331589 1.255978 3 6 0 1.165289 0.305171 2.072473 4 6 0 1.039810 -1.658150 2.979100 5 6 0 -0.137266 -2.141854 2.450600 6 6 0 -0.259594 -2.444996 1.107750 7 1 0 -0.962636 -0.495909 -0.427365 8 1 0 -0.853455 0.751114 1.664416 9 1 0 -1.044080 -1.960085 3.002517 10 1 0 -1.212249 -2.754623 0.721744 11 1 0 0.594619 -2.806538 0.566588 12 1 0 0.822090 -0.806233 -0.352014 13 1 0 1.190747 0.922687 2.950223 14 1 0 2.123848 0.064753 1.652220 15 1 0 1.968850 -1.959617 2.532385 16 1 0 1.097808 -1.388052 4.016240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377965 0.000000 3 C 2.410296 1.382066 0.000000 4 C 3.236258 2.811928 2.166183 0.000000 5 C 2.811928 2.753235 2.797778 1.377965 0.000000 6 C 2.166183 2.797778 3.244133 2.410296 1.382066 7 H 1.073301 2.131866 3.379199 4.118811 3.416586 8 H 2.105779 1.077016 2.107297 3.334277 3.082253 9 H 3.334277 3.082253 3.298132 2.105779 1.077016 10 H 2.585409 3.377078 4.103595 3.371895 2.126033 11 H 2.429845 3.258706 3.503724 2.708728 2.127666 12 H 1.074036 2.115567 2.689078 3.445212 3.249445 13 H 3.371895 2.126033 1.073508 2.585409 3.377078 14 H 2.708728 2.127666 1.073894 2.429845 3.258706 15 H 3.445212 3.249445 2.446732 1.074036 2.115567 16 H 4.118811 3.416586 2.578718 1.073301 2.131866 6 7 8 9 10 6 C 0.000000 7 H 2.578718 0.000000 8 H 3.298132 2.437732 0.000000 9 H 2.107297 3.730220 3.029431 0.000000 10 H 1.073508 2.546478 3.647953 2.421053 0.000000 11 H 1.073894 2.958377 3.994876 3.055417 1.814260 12 H 2.446732 1.813071 3.049389 4.008347 3.014584 13 H 4.103595 4.249421 2.421053 3.647953 4.925761 14 H 3.503724 3.763695 3.055417 3.994876 4.465894 15 H 2.689078 4.415448 4.008347 3.049389 3.745644 16 H 3.379199 4.978652 3.730220 2.437732 4.249421 11 12 13 14 15 11 H 0.000000 12 H 2.212869 0.000000 13 H 4.465894 3.745644 0.000000 14 H 3.429497 2.543648 1.814260 0.000000 15 H 2.543648 3.311361 3.014584 2.212869 0.000000 16 H 3.763695 4.415448 2.546478 2.958377 1.813071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599949 1.502798 0.201890 2 6 0 -0.599949 1.239006 -0.422166 3 6 0 -1.561898 0.437693 0.163204 4 6 0 -0.599949 -1.502798 0.201890 5 6 0 0.599949 -1.239006 -0.422166 6 6 0 1.561898 -0.437693 0.163204 7 1 0 1.349544 2.091764 -0.291265 8 1 0 -0.646438 1.369847 -1.490194 9 1 0 0.646438 -1.369847 -1.490194 10 1 0 2.454703 -0.200534 -0.383674 11 1 0 1.661291 -0.424824 1.232411 12 1 0 0.628469 1.531765 1.275157 13 1 0 -2.454703 0.200534 -0.383674 14 1 0 -1.661291 0.424824 1.232411 15 1 0 -0.628469 -1.531765 1.275157 16 1 0 -1.349544 -2.091764 -0.291265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291506 3.7429222 2.3809187 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.7121434643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602322111 A.U. after 12 cycles Convg = 0.8535D-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 -0.000916495 -0.002734230 0.001477107 2 6 0.003168644 0.002483529 0.000189825 3 6 -0.003074877 -0.002123513 0.001268577 4 6 -0.000221728 0.003112194 -0.000873443 5 6 0.000055505 -0.003554158 -0.001899773 6 6 -0.001298002 0.003575595 0.001050608 7 1 -0.000034574 0.000396096 -0.000012816 8 1 0.000741167 0.000840781 -0.000932584 9 1 0.000633671 -0.001297318 0.000203430 10 1 0.000403122 -0.000781594 -0.000578960 11 1 -0.000197317 -0.001055105 0.000780345 12 1 -0.000289577 0.000255689 -0.000866419 13 1 0.000990605 0.000318785 -0.000160213 14 1 -0.000177538 0.001179581 -0.000581538 15 1 0.000411784 -0.000296269 0.000801606 16 1 -0.000194390 -0.000320065 0.000134248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575595 RMS 0.001419644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001653812 RMS 0.000615070 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 23 24 25 26 Eigenvalues --- -0.29441 -0.03570 -0.02183 -0.00727 -0.00013 Eigenvalues --- 0.00604 0.00888 0.01928 0.01971 0.02278 Eigenvalues --- 0.02656 0.03037 0.03484 0.03563 0.03880 Eigenvalues --- 0.04562 0.05509 0.05898 0.06170 0.08206 Eigenvalues --- 0.08340 0.09591 0.10017 0.11449 0.12743 Eigenvalues --- 0.14205 0.14959 0.24590 0.31731 0.31766 Eigenvalues --- 0.33322 0.33587 0.36759 0.38107 0.38218 Eigenvalues --- 0.38406 0.38682 0.39131 0.39746 0.40102 Eigenvalues --- 0.46749 0.671741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25066 -0.00500 -0.00189 -0.26350 -0.04777 R6 R7 R8 R9 R10 1 0.41874 -0.02746 0.01448 -0.25066 0.00189 R11 R12 R13 R14 R15 1 0.00500 0.26350 0.04777 0.02746 -0.01448 R16 A1 A2 A3 A4 1 -0.41874 0.02961 -0.03398 -0.01009 0.08488 A5 A6 A7 A8 A9 1 -0.03087 -0.05426 -0.16642 0.10782 -0.03239 A10 A11 A12 A13 A14 1 -0.02761 0.10950 -0.03605 0.04466 -0.15891 A15 A16 A17 A18 A19 1 0.07824 0.03398 -0.02961 0.01009 -0.08488 A20 A21 A22 A23 A24 1 0.03087 0.05426 -0.10782 0.03239 0.03605 A25 A26 A27 A28 A29 1 -0.04466 -0.07824 0.15891 0.16642 0.02761 A30 D1 D2 D3 D4 1 -0.10950 0.03722 0.05034 0.00120 0.01431 D5 D6 D7 D8 D9 1 -0.09139 0.00820 -0.07164 -0.09987 -0.00028 D10 D11 D12 D13 D14 1 -0.08012 -0.02241 -0.02184 -0.03562 0.02295 D15 D16 D17 D18 D19 1 0.02352 0.00974 0.00627 0.00684 -0.00694 D20 D21 D22 D23 D24 1 -0.15217 -0.16528 -0.00120 -0.01431 -0.03722 D25 D26 D27 D28 D29 1 -0.05034 -0.00820 0.07164 0.00028 0.08012 D30 D31 D32 D33 D34 1 0.15217 0.16528 0.02241 -0.02295 -0.00627 D35 D36 D37 D38 D39 1 0.03562 -0.00974 0.00694 0.02184 -0.02352 D40 D41 D42 1 -0.00684 0.09139 0.09987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04933 0.25066 0.00000 -0.29441 2 R2 0.00224 -0.00500 0.00000 -0.03570 3 R3 0.00186 -0.00189 0.00000 -0.02183 4 R4 -0.00970 -0.26350 0.00000 -0.00727 5 R5 0.00000 -0.04777 -0.00289 -0.00013 6 R6 0.33365 0.41874 0.00000 0.00604 7 R7 -0.00209 -0.02746 -0.00097 0.00888 8 R8 -0.00200 0.01448 0.00000 0.01928 9 R9 -0.04933 -0.25066 -0.00082 0.01971 10 R10 -0.00186 0.00189 0.00000 0.02278 11 R11 -0.00224 0.00500 -0.00005 0.02656 12 R12 0.00970 0.26350 -0.00044 0.03037 13 R13 0.00000 0.04777 0.00000 0.03484 14 R14 0.00209 0.02746 -0.00014 0.03563 15 R15 0.00200 -0.01448 0.00000 0.03880 16 R16 -0.33365 -0.41874 0.00071 0.04562 17 A1 -0.01388 0.02961 0.00004 0.05509 18 A2 -0.01410 -0.03398 0.00000 0.05898 19 A3 -0.01076 -0.01009 0.00011 0.06170 20 A4 0.01375 0.08488 0.00014 0.08206 21 A5 -0.01252 -0.03087 0.00000 0.08340 22 A6 0.00228 -0.05426 0.00000 0.09591 23 A7 -0.08830 -0.16642 0.00036 0.10017 24 A8 -0.03748 0.10782 0.00051 0.11449 25 A9 -0.07041 -0.03239 0.00000 0.12743 26 A10 -0.12417 -0.02761 -0.00168 0.14205 27 A11 -0.09020 0.10950 -0.00075 0.14959 28 A12 0.25765 -0.03605 0.00000 0.24590 29 A13 -0.03786 0.04466 0.00000 0.31731 30 A14 -0.02105 -0.15891 0.00106 0.31766 31 A15 -0.02279 0.07824 0.00000 0.33322 32 A16 0.01410 0.03398 0.00131 0.33587 33 A17 0.01388 -0.02961 0.00241 0.36759 34 A18 0.01076 0.01009 0.00000 0.38107 35 A19 -0.01375 -0.08488 -0.00058 0.38218 36 A20 0.01252 0.03087 0.00000 0.38406 37 A21 -0.00228 0.05426 0.00048 0.38682 38 A22 0.03748 -0.10782 0.00000 0.39131 39 A23 0.07041 0.03239 0.00000 0.39746 40 A24 -0.25765 0.03605 0.00005 0.40102 41 A25 0.03786 -0.04466 -0.00025 0.46749 42 A26 0.02279 -0.07824 -0.00308 0.67174 43 A27 0.02105 0.15891 0.000001000.00000 44 A28 0.08830 0.16642 0.000001000.00000 45 A29 0.12417 0.02761 0.000001000.00000 46 A30 0.09020 -0.10950 0.000001000.00000 47 D1 0.09674 0.03722 0.000001000.00000 48 D2 0.08571 0.05034 0.000001000.00000 49 D3 0.00544 0.00120 0.000001000.00000 50 D4 -0.00559 0.01431 0.000001000.00000 51 D5 0.01582 -0.09139 0.000001000.00000 52 D6 0.24495 0.00820 0.000001000.00000 53 D7 -0.16642 -0.07164 0.000001000.00000 54 D8 0.02386 -0.09987 0.000001000.00000 55 D9 0.25299 -0.00028 0.000001000.00000 56 D10 -0.15838 -0.08012 0.000001000.00000 57 D11 -0.00329 -0.02241 0.000001000.00000 58 D12 -0.00014 -0.02184 0.000001000.00000 59 D13 0.00372 -0.03562 0.000001000.00000 60 D14 -0.12498 0.02295 0.000001000.00000 61 D15 -0.12183 0.02352 0.000001000.00000 62 D16 -0.11798 0.00974 0.000001000.00000 63 D17 0.10655 0.00627 0.000001000.00000 64 D18 0.10970 0.00684 0.000001000.00000 65 D19 0.11356 -0.00694 0.000001000.00000 66 D20 -0.04828 -0.15217 0.000001000.00000 67 D21 -0.03725 -0.16528 0.000001000.00000 68 D22 -0.00544 -0.00120 0.000001000.00000 69 D23 0.00559 -0.01431 0.000001000.00000 70 D24 -0.09674 -0.03722 0.000001000.00000 71 D25 -0.08571 -0.05034 0.000001000.00000 72 D26 -0.24495 -0.00820 0.000001000.00000 73 D27 0.16642 0.07164 0.000001000.00000 74 D28 -0.25299 0.00028 0.000001000.00000 75 D29 0.15838 0.08012 0.000001000.00000 76 D30 0.04828 0.15217 0.000001000.00000 77 D31 0.03725 0.16528 0.000001000.00000 78 D32 0.00329 0.02241 0.000001000.00000 79 D33 0.12498 -0.02295 0.000001000.00000 80 D34 -0.10655 -0.00627 0.000001000.00000 81 D35 -0.00372 0.03562 0.000001000.00000 82 D36 0.11798 -0.00974 0.000001000.00000 83 D37 -0.11356 0.00694 0.000001000.00000 84 D38 0.00014 0.02184 0.000001000.00000 85 D39 0.12183 -0.02352 0.000001000.00000 86 D40 -0.10970 -0.00684 0.000001000.00000 87 D41 -0.01582 0.09139 0.000001000.00000 88 D42 -0.02386 0.09987 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56970672D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00827793 RMS(Int)= 0.00006989 Iteration 2 RMS(Cart)= 0.00006848 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60398 0.00112 0.00000 0.00838 0.00840 2.61237 R2 2.02825 0.00004 0.00000 0.00051 0.00051 2.02875 R3 2.02963 0.00011 0.00000 0.00044 0.00044 2.03008 R4 2.61173 -0.00165 0.00000 -0.00552 -0.00554 2.60619 R5 2.03527 -0.00065 0.00000 0.00071 0.00071 2.03598 R6 4.09349 0.00022 0.00000 -0.03084 -0.03084 4.06265 R7 2.02864 0.00008 0.00000 0.00056 0.00056 2.02920 R8 2.02937 -0.00019 0.00000 0.00054 0.00054 2.02991 R9 2.60398 0.00112 0.00000 0.00838 0.00840 2.61237 R10 2.02963 0.00011 0.00000 0.00044 0.00044 2.03008 R11 2.02825 0.00004 0.00000 0.00051 0.00051 2.02875 R12 2.61173 -0.00165 0.00000 -0.00552 -0.00554 2.60619 R13 2.03527 -0.00065 0.00000 0.00071 0.00071 2.03598 R14 2.02864 0.00008 0.00000 0.00056 0.00056 2.02920 R15 2.02937 -0.00019 0.00000 0.00054 0.00054 2.02991 R16 4.09349 0.00022 0.00000 -0.03084 -0.03084 4.06265 A1 2.10031 -0.00017 0.00000 -0.00469 -0.00481 2.09549 A2 2.07241 -0.00006 0.00000 -0.00047 -0.00051 2.07190 A3 2.01064 -0.00014 0.00000 -0.00348 -0.00351 2.00714 A4 2.12381 0.00028 0.00000 -0.00596 -0.00599 2.11783 A5 2.05266 -0.00041 0.00000 -0.00236 -0.00237 2.05029 A6 2.04925 0.00000 0.00000 0.00426 0.00421 2.05346 A7 1.79042 0.00016 0.00000 0.00383 0.00381 1.79424 A8 2.08424 0.00010 0.00000 -0.00049 -0.00052 2.08372 A9 2.08641 -0.00030 0.00000 -0.00215 -0.00218 2.08422 A10 1.75231 0.00091 0.00000 0.00800 0.00798 1.76029 A11 1.58338 -0.00011 0.00000 0.00112 0.00115 1.58453 A12 2.01262 -0.00027 0.00000 -0.00361 -0.00364 2.00898 A13 1.77942 0.00086 0.00000 0.01494 0.01496 1.79438 A14 1.60102 -0.00038 0.00000 -0.00131 -0.00133 1.59969 A15 1.74490 0.00025 0.00000 0.00420 0.00421 1.74911 A16 2.07241 -0.00006 0.00000 -0.00047 -0.00051 2.07190 A17 2.10031 -0.00017 0.00000 -0.00469 -0.00481 2.09549 A18 2.01064 -0.00014 0.00000 -0.00348 -0.00351 2.00714 A19 2.12381 0.00028 0.00000 -0.00597 -0.00599 2.11783 A20 2.05266 -0.00041 0.00000 -0.00236 -0.00237 2.05029 A21 2.04925 0.00000 0.00000 0.00426 0.00421 2.05346 A22 2.08424 0.00010 0.00000 -0.00048 -0.00052 2.08372 A23 2.08641 -0.00030 0.00000 -0.00215 -0.00218 2.08422 A24 2.01262 -0.00027 0.00000 -0.00361 -0.00364 2.00898 A25 1.77942 0.00086 0.00000 0.01494 0.01496 1.79438 A26 1.74490 0.00025 0.00000 0.00420 0.00421 1.74911 A27 1.60102 -0.00038 0.00000 -0.00130 -0.00133 1.59969 A28 1.79042 0.00016 0.00000 0.00383 0.00381 1.79424 A29 1.75231 0.00091 0.00000 0.00800 0.00798 1.76029 A30 1.58338 -0.00011 0.00000 0.00112 0.00115 1.58453 D1 3.09336 0.00000 0.00000 -0.00181 -0.00183 3.09153 D2 0.31880 0.00037 0.00000 0.00977 0.00972 0.32853 D3 -0.53544 -0.00087 0.00000 -0.02244 -0.02243 -0.55787 D4 2.97319 -0.00050 0.00000 -0.01086 -0.01088 2.96231 D5 -1.15202 0.00154 0.00000 0.01654 0.01653 -1.13549 D6 -3.06784 0.00026 0.00000 0.00432 0.00432 -3.06351 D7 0.56059 0.00141 0.00000 0.01953 0.01952 0.58011 D8 1.62322 0.00109 0.00000 0.00367 0.00364 1.62686 D9 -0.29260 -0.00019 0.00000 -0.00856 -0.00857 -0.30116 D10 -2.94736 0.00096 0.00000 0.00666 0.00663 -2.94073 D11 -0.04109 0.00009 0.00000 0.00590 0.00589 -0.03520 D12 2.05114 0.00007 0.00000 0.00741 0.00740 2.05854 D13 -2.20804 -0.00012 0.00000 0.00409 0.00404 -2.20400 D14 2.11524 0.00061 0.00000 0.00990 0.00991 2.12516 D15 -2.07571 0.00059 0.00000 0.01141 0.01143 -2.06428 D16 -0.05171 0.00040 0.00000 0.00808 0.00806 -0.04365 D17 -2.14481 0.00040 0.00000 0.00727 0.00728 -2.13753 D18 -0.05257 0.00038 0.00000 0.00878 0.00879 -0.04378 D19 1.97143 0.00019 0.00000 0.00545 0.00543 1.97685 D20 1.18726 -0.00083 0.00000 -0.01535 -0.01534 1.17192 D21 -1.58730 -0.00046 0.00000 -0.00377 -0.00379 -1.59109 D22 -0.53544 -0.00087 0.00000 -0.02244 -0.02243 -0.55787 D23 2.97319 -0.00050 0.00000 -0.01086 -0.01088 2.96231 D24 3.09336 0.00000 0.00000 -0.00181 -0.00183 3.09153 D25 0.31880 0.00037 0.00000 0.00977 0.00972 0.32853 D26 -3.06784 0.00026 0.00000 0.00432 0.00432 -3.06351 D27 0.56059 0.00141 0.00000 0.01953 0.01952 0.58011 D28 -0.29260 -0.00019 0.00000 -0.00856 -0.00857 -0.30116 D29 -2.94736 0.00096 0.00000 0.00666 0.00663 -2.94073 D30 1.18726 -0.00083 0.00000 -0.01535 -0.01534 1.17192 D31 -1.58730 -0.00046 0.00000 -0.00377 -0.00379 -1.59109 D32 -0.04109 0.00009 0.00000 0.00590 0.00589 -0.03520 D33 2.11524 0.00061 0.00000 0.00990 0.00991 2.12516 D34 -2.14481 0.00040 0.00000 0.00727 0.00728 -2.13753 D35 -2.20804 -0.00012 0.00000 0.00409 0.00404 -2.20400 D36 -0.05171 0.00040 0.00000 0.00809 0.00806 -0.04365 D37 1.97143 0.00019 0.00000 0.00546 0.00543 1.97685 D38 2.05114 0.00007 0.00000 0.00741 0.00740 2.05854 D39 -2.07571 0.00059 0.00000 0.01141 0.01143 -2.06428 D40 -0.05257 0.00038 0.00000 0.00878 0.00879 -0.04378 D41 -1.15202 0.00154 0.00000 0.01655 0.01653 -1.13549 D42 1.62322 0.00109 0.00000 0.00367 0.00364 1.62686 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.026724 0.001800 NO RMS Displacement 0.008277 0.001200 NO Predicted change in Energy=-3.050934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070213 -0.511931 0.176332 2 6 0 0.055125 0.337961 1.259396 3 6 0 1.166674 0.301552 2.074963 4 6 0 1.035497 -1.647683 2.972288 5 6 0 -0.140892 -2.148557 2.446655 6 6 0 -0.259159 -2.441982 1.104295 7 1 0 -0.964374 -0.497880 -0.417665 8 1 0 -0.847901 0.764519 1.663581 9 1 0 -1.047412 -1.974227 3.002175 10 1 0 -1.208232 -2.760945 0.716250 11 1 0 0.597677 -2.801432 0.565321 12 1 0 0.817583 -0.815753 -0.346708 13 1 0 1.199708 0.924700 2.948835 14 1 0 2.123714 0.058676 1.651936 15 1 0 1.967378 -1.948113 2.530251 16 1 0 1.090595 -1.383110 4.011287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382409 0.000000 3 C 2.407581 1.379136 0.000000 4 C 3.214016 2.799627 2.149864 0.000000 5 C 2.799627 2.762387 2.801949 1.382409 0.000000 6 C 2.149864 2.801949 3.240706 2.407581 1.379136 7 H 1.073571 2.133200 3.375448 4.100404 3.406932 8 H 2.108562 1.077392 2.107626 3.328456 3.098238 9 H 3.328456 3.098238 3.307728 2.108562 1.077392 10 H 2.577725 3.390324 4.106722 3.370961 2.123331 11 H 2.416445 3.260658 3.497325 2.704868 2.123946 12 H 1.074271 2.119426 2.689745 3.428605 3.240049 13 H 3.370961 2.123331 1.073804 2.577725 3.390324 14 H 2.704868 2.123946 1.074182 2.416445 3.260658 15 H 3.428605 3.240049 2.430927 1.074271 2.119426 16 H 4.100404 3.406932 2.567727 1.073571 2.133200 6 7 8 9 10 6 C 0.000000 7 H 2.567727 0.000000 8 H 3.307728 2.436965 0.000000 9 H 2.107626 3.725829 3.054892 0.000000 10 H 1.073804 2.542969 3.668265 2.422858 0.000000 11 H 1.074182 2.951714 4.001484 3.054316 1.812658 12 H 2.430927 1.811476 3.051615 4.004408 3.002929 13 H 4.106722 4.247388 2.422858 3.668265 4.936252 14 H 3.497325 3.758894 3.054316 4.001484 4.464038 15 H 2.689745 4.403243 4.004408 3.051615 3.746438 16 H 3.375448 4.962071 3.725829 2.436965 4.247388 11 12 13 14 15 11 H 0.000000 12 H 2.196151 0.000000 13 H 4.464038 3.746438 0.000000 14 H 3.419026 2.542672 1.812658 0.000000 15 H 2.542672 3.298660 3.002929 2.196151 0.000000 16 H 3.758894 4.403243 2.542969 2.951714 1.811476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203628 1.064779 0.198759 2 6 0 0.009206 1.381163 -0.421171 3 6 0 -1.203628 1.084815 0.164685 4 6 0 -1.203628 -1.064779 0.198759 5 6 0 -0.009206 -1.381163 -0.421171 6 6 0 1.203628 -1.084815 0.164685 7 1 0 2.135462 1.263067 -0.296136 8 1 0 0.026587 1.527215 -1.488475 9 1 0 -0.026587 -1.527215 -1.488475 10 1 0 2.111154 -1.278544 -0.375612 11 1 0 1.294528 -1.116526 1.234544 12 1 0 1.247588 1.078803 1.272039 13 1 0 -2.111154 1.278544 -0.375612 14 1 0 -1.294528 1.116526 1.234544 15 1 0 -1.247588 -1.078803 1.272039 16 1 0 -2.135462 -1.263067 -0.296136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391904 3.7595681 2.3890514 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.9545333973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602524378 A.U. after 12 cycles Convg = 0.9035D-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 -0.001167263 0.000510185 0.001976265 2 6 -0.000259038 -0.001190845 -0.003982442 3 6 -0.000322103 -0.001185218 0.002843749 4 6 -0.002260296 0.000627989 -0.000158437 5 6 0.003490717 0.000117716 0.002268500 6 6 -0.001742844 0.001870916 -0.001748592 7 1 -0.000028205 0.000265816 -0.000019700 8 1 0.001118214 0.000774635 -0.000859580 9 1 0.000774456 -0.001403126 -0.000144209 10 1 0.000398632 -0.000500392 -0.000669105 11 1 -0.000308083 -0.000953797 0.000845544 12 1 -0.000245611 0.000541998 -0.000580573 13 1 0.000923148 0.000061474 -0.000031910 14 1 -0.000324020 0.001163696 -0.000510305 15 1 0.000076477 -0.000485834 0.000670275 16 1 -0.000124180 -0.000215214 0.000100518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982442 RMS 0.001264875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001921762 RMS 0.000638354 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 24 25 26 27 Eigenvalues --- -0.29398 -0.03565 -0.02193 -0.00722 0.00218 Eigenvalues --- 0.00603 0.01138 0.01908 0.01925 0.02273 Eigenvalues --- 0.02744 0.03038 0.03476 0.03572 0.03902 Eigenvalues --- 0.04563 0.05638 0.05889 0.06176 0.08211 Eigenvalues --- 0.08327 0.09536 0.10117 0.11481 0.12724 Eigenvalues --- 0.14537 0.15313 0.24552 0.31727 0.31885 Eigenvalues --- 0.33319 0.33550 0.37622 0.38107 0.38340 Eigenvalues --- 0.38408 0.38770 0.39136 0.39748 0.40103 Eigenvalues --- 0.46881 0.672461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25039 -0.00499 -0.00190 -0.26373 -0.04774 R6 R7 R8 R9 R10 1 0.41968 -0.02744 0.01443 -0.25039 0.00190 R11 R12 R13 R14 R15 1 0.00499 0.26373 0.04774 0.02744 -0.01443 R16 A1 A2 A3 A4 1 -0.41968 0.03026 -0.03457 -0.01064 0.08544 A5 A6 A7 A8 A9 1 -0.03119 -0.05459 -0.16600 0.10908 -0.03155 A10 A11 A12 A13 A14 1 -0.02847 0.10825 -0.03615 0.04535 -0.15869 A15 A16 A17 A18 A19 1 0.07761 0.03457 -0.03026 0.01064 -0.08544 A20 A21 A22 A23 A24 1 0.03119 0.05459 -0.10908 0.03155 0.03615 A25 A26 A27 A28 A29 1 -0.04535 -0.07761 0.15869 0.16600 0.02847 A30 D1 D2 D3 D4 1 -0.10825 0.03658 0.05039 0.00084 0.01464 D5 D6 D7 D8 D9 1 -0.09067 0.00894 -0.07182 -0.09956 0.00005 D10 D11 D12 D13 D14 1 -0.08072 -0.02043 -0.02135 -0.03520 0.02399 D15 D16 D17 D18 D19 1 0.02307 0.00922 0.00768 0.00675 -0.00709 D20 D21 D22 D23 D24 1 -0.15087 -0.16468 -0.00084 -0.01464 -0.03658 D25 D26 D27 D28 D29 1 -0.05039 -0.00894 0.07182 -0.00005 0.08072 D30 D31 D32 D33 D34 1 0.15087 0.16468 0.02043 -0.02399 -0.00768 D35 D36 D37 D38 D39 1 0.03520 -0.00922 0.00709 0.02135 -0.02307 D40 D41 D42 1 -0.00675 0.09067 0.09956 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04909 0.25039 0.00000 -0.29398 2 R2 0.00224 -0.00499 0.00000 -0.03565 3 R3 0.00186 -0.00190 0.00000 -0.02193 4 R4 -0.00946 -0.26373 0.00000 -0.00722 5 R5 0.00000 -0.04774 -0.00196 0.00218 6 R6 0.33366 0.41968 0.00000 0.00603 7 R7 -0.00209 -0.02744 -0.00112 0.01138 8 R8 -0.00200 0.01443 -0.00027 0.01908 9 R9 -0.04909 -0.25039 0.00000 0.01925 10 R10 -0.00186 0.00190 0.00000 0.02273 11 R11 -0.00224 0.00499 0.00011 0.02744 12 R12 0.00946 0.26373 -0.00009 0.03038 13 R13 0.00000 0.04774 0.00000 0.03476 14 R14 0.00209 0.02744 -0.00013 0.03572 15 R15 0.00200 -0.01443 0.00000 0.03902 16 R16 -0.33366 -0.41968 0.00017 0.04563 17 A1 -0.01452 0.03026 0.00030 0.05638 18 A2 -0.01471 -0.03457 0.00000 0.05889 19 A3 -0.01118 -0.01064 -0.00008 0.06176 20 A4 0.01433 0.08544 0.00009 0.08211 21 A5 -0.01274 -0.03119 0.00000 0.08327 22 A6 0.00216 -0.05459 0.00000 0.09536 23 A7 -0.08850 -0.16600 0.00084 0.10117 24 A8 -0.03583 0.10908 0.00016 0.11481 25 A9 -0.06982 -0.03155 0.00000 0.12724 26 A10 -0.12327 -0.02847 0.00045 0.14537 27 A11 -0.08919 0.10825 -0.00126 0.15313 28 A12 0.25911 -0.03615 0.00000 0.24552 29 A13 -0.03761 0.04535 0.00000 0.31727 30 A14 -0.02138 -0.15869 -0.00071 0.31885 31 A15 -0.02281 0.07761 0.00000 0.33319 32 A16 0.01471 0.03457 0.00020 0.33550 33 A17 0.01452 -0.03026 -0.00205 0.37622 34 A18 0.01118 0.01064 0.00000 0.38107 35 A19 -0.01433 -0.08544 0.00120 0.38340 36 A20 0.01274 0.03119 0.00000 0.38408 37 A21 -0.00216 0.05459 -0.00117 0.38770 38 A22 0.03583 -0.10908 0.00000 0.39136 39 A23 0.06982 0.03155 0.00000 0.39748 40 A24 -0.25911 0.03615 0.00020 0.40103 41 A25 0.03761 -0.04535 0.00164 0.46881 42 A26 0.02281 -0.07761 -0.00421 0.67246 43 A27 0.02138 0.15869 0.000001000.00000 44 A28 0.08850 0.16600 0.000001000.00000 45 A29 0.12327 0.02847 0.000001000.00000 46 A30 0.08919 -0.10825 0.000001000.00000 47 D1 0.09673 0.03658 0.000001000.00000 48 D2 0.08546 0.05039 0.000001000.00000 49 D3 0.00585 0.00084 0.000001000.00000 50 D4 -0.00543 0.01464 0.000001000.00000 51 D5 0.01543 -0.09067 0.000001000.00000 52 D6 0.24445 0.00894 0.000001000.00000 53 D7 -0.16582 -0.07182 0.000001000.00000 54 D8 0.02364 -0.09956 0.000001000.00000 55 D9 0.25266 0.00005 0.000001000.00000 56 D10 -0.15761 -0.08072 0.000001000.00000 57 D11 -0.00314 -0.02043 0.000001000.00000 58 D12 -0.00002 -0.02135 0.000001000.00000 59 D13 0.00412 -0.03520 0.000001000.00000 60 D14 -0.12575 0.02399 0.000001000.00000 61 D15 -0.12263 0.02307 0.000001000.00000 62 D16 -0.11849 0.00922 0.000001000.00000 63 D17 0.10668 0.00768 0.000001000.00000 64 D18 0.10980 0.00675 0.000001000.00000 65 D19 0.11394 -0.00709 0.000001000.00000 66 D20 -0.04872 -0.15087 0.000001000.00000 67 D21 -0.03744 -0.16468 0.000001000.00000 68 D22 -0.00585 -0.00084 0.000001000.00000 69 D23 0.00543 -0.01464 0.000001000.00000 70 D24 -0.09673 -0.03658 0.000001000.00000 71 D25 -0.08546 -0.05039 0.000001000.00000 72 D26 -0.24445 -0.00894 0.000001000.00000 73 D27 0.16582 0.07182 0.000001000.00000 74 D28 -0.25266 -0.00005 0.000001000.00000 75 D29 0.15761 0.08072 0.000001000.00000 76 D30 0.04872 0.15087 0.000001000.00000 77 D31 0.03744 0.16468 0.000001000.00000 78 D32 0.00314 0.02043 0.000001000.00000 79 D33 0.12575 -0.02399 0.000001000.00000 80 D34 -0.10668 -0.00768 0.000001000.00000 81 D35 -0.00412 0.03520 0.000001000.00000 82 D36 0.11849 -0.00922 0.000001000.00000 83 D37 -0.11394 0.00709 0.000001000.00000 84 D38 0.00002 0.02135 0.000001000.00000 85 D39 0.12263 -0.02307 0.000001000.00000 86 D40 -0.10980 -0.00675 0.000001000.00000 87 D41 -0.01543 0.09067 0.000001000.00000 88 D42 -0.02364 0.09956 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56458236D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497159 RMS(Int)= 0.00002585 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 -0.00179 0.00000 -0.00540 -0.00541 2.60697 R2 2.02875 0.00004 0.00000 0.00029 0.00029 2.02905 R3 2.03008 -0.00007 0.00000 0.00006 0.00006 2.03013 R4 2.60619 0.00192 0.00000 0.00792 0.00792 2.61411 R5 2.03598 -0.00095 0.00000 -0.00128 -0.00128 2.03470 R6 4.06265 0.00066 0.00000 -0.01313 -0.01314 4.04952 R7 2.02920 0.00004 0.00000 0.00023 0.00023 2.02942 R8 2.02991 -0.00035 0.00000 -0.00072 -0.00072 2.02919 R9 2.61237 -0.00179 0.00000 -0.00540 -0.00541 2.60697 R10 2.03008 -0.00007 0.00000 0.00006 0.00006 2.03013 R11 2.02875 0.00004 0.00000 0.00029 0.00029 2.02905 R12 2.60619 0.00192 0.00000 0.00792 0.00792 2.61411 R13 2.03598 -0.00095 0.00000 -0.00128 -0.00128 2.03470 R14 2.02920 0.00004 0.00000 0.00023 0.00023 2.02942 R15 2.02991 -0.00035 0.00000 -0.00072 -0.00072 2.02919 R16 4.06265 0.00066 0.00000 -0.01314 -0.01314 4.04952 A1 2.09549 -0.00015 0.00000 -0.00001 -0.00002 2.09547 A2 2.07190 0.00004 0.00000 -0.00232 -0.00235 2.06955 A3 2.00714 -0.00012 0.00000 -0.00340 -0.00342 2.00371 A4 2.11783 0.00127 0.00000 0.00096 0.00095 2.11878 A5 2.05029 -0.00040 0.00000 0.00365 0.00364 2.05393 A6 2.05346 -0.00085 0.00000 -0.00622 -0.00621 2.04724 A7 1.79424 0.00025 0.00000 0.00379 0.00379 1.79803 A8 2.08372 0.00047 0.00000 0.00171 0.00168 2.08540 A9 2.08422 -0.00061 0.00000 -0.00689 -0.00691 2.07731 A10 1.76029 0.00010 0.00000 0.00290 0.00290 1.76319 A11 1.58453 0.00043 0.00000 0.00606 0.00607 1.59060 A12 2.00898 -0.00027 0.00000 -0.00118 -0.00122 2.00776 A13 1.79438 -0.00019 0.00000 0.00238 0.00237 1.79675 A14 1.59969 -0.00012 0.00000 0.00738 0.00739 1.60708 A15 1.74911 0.00079 0.00000 0.00189 0.00189 1.75100 A16 2.07190 0.00004 0.00000 -0.00232 -0.00235 2.06955 A17 2.09549 -0.00015 0.00000 -0.00001 -0.00002 2.09547 A18 2.00714 -0.00012 0.00000 -0.00340 -0.00342 2.00371 A19 2.11783 0.00127 0.00000 0.00096 0.00095 2.11878 A20 2.05029 -0.00040 0.00000 0.00365 0.00364 2.05393 A21 2.05346 -0.00085 0.00000 -0.00622 -0.00621 2.04724 A22 2.08372 0.00047 0.00000 0.00171 0.00168 2.08540 A23 2.08422 -0.00061 0.00000 -0.00689 -0.00691 2.07731 A24 2.00898 -0.00027 0.00000 -0.00118 -0.00122 2.00776 A25 1.79438 -0.00019 0.00000 0.00238 0.00237 1.79675 A26 1.74911 0.00079 0.00000 0.00189 0.00189 1.75100 A27 1.59969 -0.00012 0.00000 0.00738 0.00739 1.60708 A28 1.79424 0.00025 0.00000 0.00379 0.00379 1.79803 A29 1.76029 0.00010 0.00000 0.00290 0.00290 1.76319 A30 1.58453 0.00043 0.00000 0.00606 0.00607 1.59060 D1 3.09153 -0.00025 0.00000 -0.00563 -0.00564 3.08589 D2 0.32853 -0.00009 0.00000 0.00044 0.00044 0.32897 D3 -0.55787 -0.00079 0.00000 -0.01904 -0.01904 -0.57691 D4 2.96231 -0.00063 0.00000 -0.01297 -0.01296 2.94935 D5 -1.13549 0.00041 0.00000 0.00377 0.00379 -1.13170 D6 -3.06351 -0.00010 0.00000 -0.00318 -0.00318 -3.06669 D7 0.58011 0.00089 0.00000 0.01112 0.01110 0.59121 D8 1.62686 0.00034 0.00000 -0.00025 -0.00023 1.62663 D9 -0.30116 -0.00017 0.00000 -0.00721 -0.00719 -0.30836 D10 -2.94073 0.00082 0.00000 0.00710 0.00709 -2.93364 D11 -0.03520 -0.00028 0.00000 0.00273 0.00273 -0.03247 D12 2.05854 -0.00030 0.00000 0.00277 0.00278 2.06132 D13 -2.20400 -0.00036 0.00000 0.00110 0.00111 -2.20289 D14 2.12516 0.00037 0.00000 0.00722 0.00722 2.13238 D15 -2.06428 0.00035 0.00000 0.00726 0.00726 -2.05702 D16 -0.04365 0.00029 0.00000 0.00559 0.00559 -0.03805 D17 -2.13753 0.00020 0.00000 0.00765 0.00765 -2.12988 D18 -0.04378 0.00018 0.00000 0.00769 0.00769 -0.03609 D19 1.97685 0.00012 0.00000 0.00603 0.00603 1.98288 D20 1.17192 -0.00103 0.00000 -0.00963 -0.00964 1.16228 D21 -1.59109 -0.00087 0.00000 -0.00356 -0.00356 -1.59464 D22 -0.55787 -0.00079 0.00000 -0.01904 -0.01904 -0.57691 D23 2.96231 -0.00063 0.00000 -0.01297 -0.01296 2.94935 D24 3.09153 -0.00025 0.00000 -0.00563 -0.00564 3.08589 D25 0.32853 -0.00009 0.00000 0.00044 0.00044 0.32897 D26 -3.06351 -0.00010 0.00000 -0.00318 -0.00318 -3.06669 D27 0.58011 0.00089 0.00000 0.01112 0.01110 0.59121 D28 -0.30116 -0.00017 0.00000 -0.00721 -0.00719 -0.30836 D29 -2.94073 0.00082 0.00000 0.00709 0.00709 -2.93364 D30 1.17192 -0.00103 0.00000 -0.00963 -0.00964 1.16228 D31 -1.59109 -0.00087 0.00000 -0.00356 -0.00356 -1.59464 D32 -0.03520 -0.00028 0.00000 0.00273 0.00273 -0.03247 D33 2.12516 0.00037 0.00000 0.00722 0.00722 2.13238 D34 -2.13753 0.00020 0.00000 0.00765 0.00765 -2.12988 D35 -2.20400 -0.00036 0.00000 0.00110 0.00111 -2.20289 D36 -0.04365 0.00029 0.00000 0.00559 0.00559 -0.03805 D37 1.97685 0.00012 0.00000 0.00602 0.00603 1.98288 D38 2.05854 -0.00030 0.00000 0.00277 0.00278 2.06132 D39 -2.06428 0.00035 0.00000 0.00726 0.00726 -2.05702 D40 -0.04378 0.00018 0.00000 0.00769 0.00769 -0.03609 D41 -1.13549 0.00041 0.00000 0.00377 0.00379 -1.13170 D42 1.62686 0.00034 0.00000 -0.00025 -0.00023 1.62663 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.018583 0.001800 NO RMS Displacement 0.004973 0.001200 NO Predicted change in Energy=-1.593940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074291 -0.513025 0.176920 2 6 0 0.054661 0.337113 1.255710 3 6 0 1.167451 0.296274 2.076458 4 6 0 1.033787 -1.644666 2.974769 5 6 0 -0.137881 -2.148555 2.448990 6 6 0 -0.257440 -2.437533 1.101476 7 1 0 -0.969622 -0.498176 -0.415575 8 1 0 -0.844012 0.767901 1.663299 9 1 0 -1.047110 -1.979000 3.000234 10 1 0 -1.204143 -2.762897 0.712624 11 1 0 0.601453 -2.799214 0.568052 12 1 0 0.812107 -0.808659 -0.353194 13 1 0 1.205192 0.923473 2.947383 14 1 0 2.122224 0.055699 1.647993 15 1 0 1.966543 -1.953110 2.540084 16 1 0 1.086848 -1.379827 4.013967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379548 0.000000 3 C 2.409384 1.383328 0.000000 4 C 3.215029 2.800232 2.142913 0.000000 5 C 2.800232 2.763971 2.796401 1.379548 0.000000 6 C 2.142913 2.796401 3.233358 2.409384 1.383328 7 H 1.073726 2.130741 3.377641 4.101526 3.408999 8 H 2.107739 1.076716 2.106920 3.326644 3.101878 9 H 3.326644 3.101878 3.306738 2.107739 1.076716 10 H 2.573998 3.389630 4.104026 3.372843 2.128215 11 H 2.415838 3.257054 3.489654 2.704104 2.123181 12 H 1.074301 2.115442 2.692649 3.438516 3.248081 13 H 3.372843 2.128215 1.073924 2.573998 3.389630 14 H 2.704104 2.123181 1.073802 2.415838 3.257054 15 H 3.438516 3.248081 2.431713 1.074301 2.115442 16 H 4.101526 3.408999 2.563152 1.073726 2.130741 6 7 8 9 10 6 C 0.000000 7 H 2.563152 0.000000 8 H 3.306738 2.437302 0.000000 9 H 2.106920 3.723788 3.061717 0.000000 10 H 1.073924 2.541023 3.674236 2.423285 0.000000 11 H 1.073802 2.954754 4.001654 3.050577 1.811738 12 H 2.431713 1.809654 3.048690 4.008974 3.003378 13 H 4.104026 4.249751 2.423285 3.674236 4.938458 14 H 3.489654 3.758270 3.050577 4.001654 4.459160 15 H 2.692649 4.412914 4.008974 3.048690 3.748148 16 H 3.377641 4.962582 3.723788 2.437302 4.249751 11 12 13 14 15 11 H 0.000000 12 H 2.203492 0.000000 13 H 4.459160 3.748148 0.000000 14 H 3.410211 2.543280 1.811738 0.000000 15 H 2.543280 3.318667 3.003378 2.203492 0.000000 16 H 3.758270 4.412914 2.541023 2.954754 1.809654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204584 1.064462 0.195440 2 6 0 0.011219 1.381940 -0.419573 3 6 0 -1.204584 1.078252 0.166253 4 6 0 -1.204584 -1.064462 0.195440 5 6 0 -0.011219 -1.381940 -0.419573 6 6 0 1.204584 -1.078252 0.166253 7 1 0 2.135389 1.263692 -0.301346 8 1 0 0.022106 1.530699 -1.485908 9 1 0 -0.022106 -1.530699 -1.485908 10 1 0 2.113791 -1.276314 -0.369869 11 1 0 1.290807 -1.114092 1.235988 12 1 0 1.252140 1.088822 1.268412 13 1 0 -2.113791 1.276314 -0.369869 14 1 0 -1.290807 1.114092 1.235988 15 1 0 -1.252140 -1.088822 1.268412 16 1 0 -2.135389 -1.263692 -0.301346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366483 3.7692691 2.3904401 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.0109973193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602631822 A.U. after 9 cycles Convg = 0.6709D-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 -0.000973331 -0.000604548 -0.000520662 2 6 0.002415975 0.000773557 0.001630766 3 6 -0.002360348 -0.000655926 -0.000361388 4 6 0.000259815 0.000841482 0.000899079 5 6 -0.000555861 -0.001391236 -0.002617289 6 6 -0.000443547 0.001587003 0.001848451 7 1 -0.000102160 0.000312129 0.000130773 8 1 0.000303150 0.000684636 -0.000955359 9 1 0.000534030 -0.000962634 0.000511355 10 1 0.000332461 -0.000234193 -0.000348764 11 1 -0.000036686 -0.000776194 0.000112083 12 1 -0.000173301 -0.000231738 -0.000349412 13 1 0.000522988 -0.000049872 -0.000104928 14 1 0.000268970 0.000699061 -0.000235277 15 1 0.000301165 0.000189279 0.000281598 16 1 -0.000293320 -0.000180804 0.000078972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617289 RMS 0.000901810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001392169 RMS 0.000435144 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 24 25 26 27 28 Eigenvalues --- -0.29393 -0.03564 -0.02208 -0.00720 -0.00260 Eigenvalues --- 0.00603 0.01038 0.01924 0.02024 0.02274 Eigenvalues --- 0.02736 0.03370 0.03475 0.03595 0.03930 Eigenvalues --- 0.04555 0.05887 0.05900 0.06288 0.08329 Eigenvalues --- 0.08535 0.09521 0.10285 0.11576 0.12718 Eigenvalues --- 0.14571 0.15748 0.24550 0.31730 0.32160 Eigenvalues --- 0.33320 0.33629 0.38006 0.38107 0.38416 Eigenvalues --- 0.38547 0.39153 0.39495 0.39754 0.40105 Eigenvalues --- 0.46939 0.669911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25017 -0.00498 -0.00191 -0.26391 -0.04773 R6 R7 R8 R9 R10 1 0.42008 -0.02742 0.01437 -0.25017 0.00191 R11 R12 R13 R14 R15 1 0.00498 0.26391 0.04773 0.02742 -0.01437 R16 A1 A2 A3 A4 1 -0.42008 0.03034 -0.03464 -0.01087 0.08539 A5 A6 A7 A8 A9 1 -0.03114 -0.05462 -0.16564 0.11026 -0.03081 A10 A11 A12 A13 A14 1 -0.02944 0.10727 -0.03600 0.04584 -0.15868 A15 A16 A17 A18 A19 1 0.07712 0.03464 -0.03034 0.01087 -0.08539 A20 A21 A22 A23 A24 1 0.03114 0.05462 -0.11026 0.03081 0.03600 A25 A26 A27 A28 A29 1 -0.04584 -0.07712 0.15868 0.16564 0.02944 A30 D1 D2 D3 D4 1 -0.10727 0.03621 0.05023 0.00079 0.01481 D5 D6 D7 D8 D9 1 -0.09060 0.00964 -0.07191 -0.09978 0.00046 D10 D11 D12 D13 D14 1 -0.08109 -0.01988 -0.02126 -0.03510 0.02434 D15 D16 D17 D18 D19 1 0.02296 0.00912 0.00825 0.00687 -0.00698 D20 D21 D22 D23 D24 1 -0.15032 -0.16434 -0.00079 -0.01481 -0.03621 D25 D26 D27 D28 D29 1 -0.05023 -0.00964 0.07191 -0.00046 0.08109 D30 D31 D32 D33 D34 1 0.15032 0.16434 0.01988 -0.02434 -0.00825 D35 D36 D37 D38 D39 1 0.03510 -0.00912 0.00698 0.02126 -0.02296 D40 D41 D42 1 -0.00687 0.09060 0.09978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04907 0.25017 0.00000 -0.29393 2 R2 0.00224 -0.00498 0.00000 -0.03564 3 R3 0.00186 -0.00191 0.00000 -0.02208 4 R4 -0.00927 -0.26391 0.00000 -0.00720 5 R5 0.00000 -0.04773 -0.00164 -0.00260 6 R6 0.33392 0.42008 0.00000 0.00603 7 R7 -0.00209 -0.02742 -0.00033 0.01038 8 R8 -0.00200 0.01437 0.00000 0.01924 9 R9 -0.04907 -0.25017 -0.00016 0.02024 10 R10 -0.00186 0.00191 0.00000 0.02274 11 R11 -0.00224 0.00498 0.00000 0.02736 12 R12 0.00927 0.26391 0.00003 0.03370 13 R13 0.00000 0.04773 0.00000 0.03475 14 R14 0.00209 0.02742 -0.00007 0.03595 15 R15 0.00200 -0.01437 0.00000 0.03930 16 R16 -0.33392 -0.42008 0.00004 0.04555 17 A1 -0.01470 0.03034 0.00000 0.05887 18 A2 -0.01514 -0.03464 0.00018 0.05900 19 A3 -0.01157 -0.01087 0.00024 0.06288 20 A4 0.01422 0.08539 0.00000 0.08329 21 A5 -0.01265 -0.03114 -0.00058 0.08535 22 A6 0.00223 -0.05462 0.00000 0.09521 23 A7 -0.08884 -0.16564 0.00033 0.10285 24 A8 -0.03468 0.11026 -0.00030 0.11576 25 A9 -0.06887 -0.03081 0.00000 0.12718 26 A10 -0.12200 -0.02944 0.00026 0.14571 27 A11 -0.08870 0.10727 0.00063 0.15748 28 A12 0.26077 -0.03600 0.00000 0.24550 29 A13 -0.03731 0.04584 0.00000 0.31730 30 A14 -0.02156 -0.15868 0.00094 0.32160 31 A15 -0.02294 0.07712 0.00000 0.33320 32 A16 0.01514 0.03464 0.00101 0.33629 33 A17 0.01470 -0.03034 -0.00070 0.38006 34 A18 0.01157 0.01087 0.00000 0.38107 35 A19 -0.01422 -0.08539 0.00000 0.38416 36 A20 0.01265 0.03114 -0.00057 0.38547 37 A21 -0.00223 0.05462 0.00000 0.39153 38 A22 0.03468 -0.11026 0.00209 0.39495 39 A23 0.06887 0.03081 0.00000 0.39754 40 A24 -0.26077 0.03600 0.00029 0.40105 41 A25 0.03731 -0.04584 -0.00037 0.46939 42 A26 0.02294 -0.07712 -0.00233 0.66991 43 A27 0.02156 0.15868 0.000001000.00000 44 A28 0.08884 0.16564 0.000001000.00000 45 A29 0.12200 0.02944 0.000001000.00000 46 A30 0.08870 -0.10727 0.000001000.00000 47 D1 0.09669 0.03621 0.000001000.00000 48 D2 0.08533 0.05023 0.000001000.00000 49 D3 0.00608 0.00079 0.000001000.00000 50 D4 -0.00529 0.01481 0.000001000.00000 51 D5 0.01521 -0.09060 0.000001000.00000 52 D6 0.24396 0.00964 0.000001000.00000 53 D7 -0.16508 -0.07191 0.000001000.00000 54 D8 0.02339 -0.09978 0.000001000.00000 55 D9 0.25214 0.00046 0.000001000.00000 56 D10 -0.15690 -0.08109 0.000001000.00000 57 D11 -0.00321 -0.01988 0.000001000.00000 58 D12 -0.00013 -0.02126 0.000001000.00000 59 D13 0.00405 -0.03510 0.000001000.00000 60 D14 -0.12616 0.02434 0.000001000.00000 61 D15 -0.12307 0.02296 0.000001000.00000 62 D16 -0.11889 0.00912 0.000001000.00000 63 D17 0.10702 0.00825 0.000001000.00000 64 D18 0.11011 0.00687 0.000001000.00000 65 D19 0.11429 -0.00698 0.000001000.00000 66 D20 -0.04874 -0.15032 0.000001000.00000 67 D21 -0.03738 -0.16434 0.000001000.00000 68 D22 -0.00608 -0.00079 0.000001000.00000 69 D23 0.00529 -0.01481 0.000001000.00000 70 D24 -0.09669 -0.03621 0.000001000.00000 71 D25 -0.08533 -0.05023 0.000001000.00000 72 D26 -0.24396 -0.00964 0.000001000.00000 73 D27 0.16508 0.07191 0.000001000.00000 74 D28 -0.25214 -0.00046 0.000001000.00000 75 D29 0.15690 0.08109 0.000001000.00000 76 D30 0.04874 0.15032 0.000001000.00000 77 D31 0.03738 0.16434 0.000001000.00000 78 D32 0.00321 0.01988 0.000001000.00000 79 D33 0.12616 -0.02434 0.000001000.00000 80 D34 -0.10702 -0.00825 0.000001000.00000 81 D35 -0.00405 0.03510 0.000001000.00000 82 D36 0.11889 -0.00912 0.000001000.00000 83 D37 -0.11429 0.00698 0.000001000.00000 84 D38 0.00013 0.02126 0.000001000.00000 85 D39 0.12307 -0.02296 0.000001000.00000 86 D40 -0.11011 -0.00687 0.000001000.00000 87 D41 -0.01521 0.09060 0.000001000.00000 88 D42 -0.02339 0.09978 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56424848D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498606 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60697 0.00099 0.00000 0.00560 0.00560 2.61257 R2 2.02905 0.00002 0.00000 0.00028 0.00028 2.02933 R3 2.03013 0.00009 0.00000 0.00027 0.00027 2.03040 R4 2.61411 -0.00139 0.00000 -0.00471 -0.00471 2.60940 R5 2.03470 -0.00034 0.00000 0.00075 0.00075 2.03545 R6 4.04952 0.00058 0.00000 -0.01423 -0.01422 4.03529 R7 2.02942 -0.00010 0.00000 -0.00034 -0.00034 2.02908 R8 2.02919 0.00018 0.00000 0.00160 0.00160 2.03080 R9 2.60697 0.00099 0.00000 0.00560 0.00560 2.61257 R10 2.03013 0.00009 0.00000 0.00027 0.00027 2.03040 R11 2.02905 0.00002 0.00000 0.00028 0.00028 2.02933 R12 2.61411 -0.00139 0.00000 -0.00471 -0.00471 2.60940 R13 2.03470 -0.00034 0.00000 0.00075 0.00075 2.03545 R14 2.02942 -0.00010 0.00000 -0.00034 -0.00034 2.02908 R15 2.02919 0.00018 0.00000 0.00160 0.00160 2.03080 R16 4.04952 0.00058 0.00000 -0.01422 -0.01422 4.03529 A1 2.09547 -0.00014 0.00000 -0.00392 -0.00394 2.09153 A2 2.06955 0.00014 0.00000 0.00216 0.00216 2.07171 A3 2.00371 -0.00004 0.00000 -0.00177 -0.00177 2.00194 A4 2.11878 0.00063 0.00000 0.00193 0.00192 2.12070 A5 2.05393 -0.00074 0.00000 -0.00608 -0.00607 2.04786 A6 2.04724 0.00011 0.00000 0.00324 0.00324 2.05048 A7 1.79803 0.00036 0.00000 0.00391 0.00389 1.80192 A8 2.08540 -0.00004 0.00000 -0.00300 -0.00301 2.08239 A9 2.07731 0.00000 0.00000 0.00042 0.00040 2.07771 A10 1.76319 0.00028 0.00000 0.00398 0.00399 1.76719 A11 1.59060 -0.00014 0.00000 0.00283 0.00283 1.59343 A12 2.00776 -0.00022 0.00000 -0.00275 -0.00277 2.00499 A13 1.79675 -0.00004 0.00000 0.00240 0.00239 1.79914 A14 1.60708 -0.00042 0.00000 -0.00179 -0.00179 1.60529 A15 1.75100 0.00051 0.00000 0.00647 0.00649 1.75749 A16 2.06955 0.00014 0.00000 0.00216 0.00216 2.07171 A17 2.09547 -0.00014 0.00000 -0.00392 -0.00394 2.09153 A18 2.00371 -0.00004 0.00000 -0.00177 -0.00177 2.00194 A19 2.11878 0.00063 0.00000 0.00193 0.00192 2.12070 A20 2.05393 -0.00074 0.00000 -0.00608 -0.00607 2.04786 A21 2.04724 0.00011 0.00000 0.00324 0.00324 2.05048 A22 2.08540 -0.00004 0.00000 -0.00300 -0.00301 2.08239 A23 2.07731 0.00000 0.00000 0.00042 0.00040 2.07771 A24 2.00776 -0.00022 0.00000 -0.00275 -0.00277 2.00499 A25 1.79675 -0.00004 0.00000 0.00240 0.00239 1.79914 A26 1.75100 0.00051 0.00000 0.00647 0.00649 1.75749 A27 1.60708 -0.00042 0.00000 -0.00179 -0.00179 1.60529 A28 1.79803 0.00036 0.00000 0.00392 0.00389 1.80192 A29 1.76319 0.00028 0.00000 0.00398 0.00399 1.76719 A30 1.59060 -0.00014 0.00000 0.00283 0.00283 1.59343 D1 3.08589 -0.00004 0.00000 -0.00163 -0.00164 3.08425 D2 0.32897 -0.00007 0.00000 0.00036 0.00034 0.32931 D3 -0.57691 -0.00012 0.00000 -0.00957 -0.00957 -0.58648 D4 2.94935 -0.00015 0.00000 -0.00758 -0.00758 2.94177 D5 -1.13170 0.00076 0.00000 0.00522 0.00522 -1.12648 D6 -3.06669 0.00018 0.00000 -0.00103 -0.00102 -3.06771 D7 0.59121 0.00080 0.00000 0.01105 0.01105 0.60226 D8 1.62663 0.00061 0.00000 0.00128 0.00128 1.62791 D9 -0.30836 0.00003 0.00000 -0.00497 -0.00497 -0.31332 D10 -2.93364 0.00065 0.00000 0.00711 0.00710 -2.92655 D11 -0.03247 0.00012 0.00000 0.00572 0.00572 -0.02675 D12 2.06132 0.00014 0.00000 0.00787 0.00787 2.06919 D13 -2.20289 0.00008 0.00000 0.00649 0.00648 -2.19641 D14 2.13238 0.00033 0.00000 0.00559 0.00560 2.13797 D15 -2.05702 0.00035 0.00000 0.00775 0.00775 -2.04927 D16 -0.03805 0.00028 0.00000 0.00637 0.00636 -0.03169 D17 -2.12988 0.00011 0.00000 0.00388 0.00388 -2.12600 D18 -0.03609 0.00013 0.00000 0.00603 0.00603 -0.03006 D19 1.98288 0.00006 0.00000 0.00465 0.00464 1.98753 D20 1.16228 -0.00058 0.00000 -0.00956 -0.00956 1.15272 D21 -1.59464 -0.00062 0.00000 -0.00757 -0.00758 -1.60222 D22 -0.57691 -0.00012 0.00000 -0.00957 -0.00957 -0.58648 D23 2.94935 -0.00015 0.00000 -0.00758 -0.00758 2.94177 D24 3.08589 -0.00004 0.00000 -0.00163 -0.00164 3.08425 D25 0.32897 -0.00007 0.00000 0.00036 0.00034 0.32931 D26 -3.06669 0.00018 0.00000 -0.00103 -0.00102 -3.06771 D27 0.59121 0.00080 0.00000 0.01105 0.01105 0.60226 D28 -0.30836 0.00003 0.00000 -0.00497 -0.00497 -0.31332 D29 -2.93364 0.00065 0.00000 0.00711 0.00710 -2.92655 D30 1.16228 -0.00058 0.00000 -0.00956 -0.00956 1.15272 D31 -1.59464 -0.00062 0.00000 -0.00757 -0.00758 -1.60222 D32 -0.03247 0.00012 0.00000 0.00572 0.00572 -0.02675 D33 2.13238 0.00033 0.00000 0.00559 0.00560 2.13797 D34 -2.12988 0.00011 0.00000 0.00388 0.00388 -2.12600 D35 -2.20289 0.00008 0.00000 0.00649 0.00648 -2.19641 D36 -0.03805 0.00028 0.00000 0.00637 0.00636 -0.03169 D37 1.98288 0.00006 0.00000 0.00465 0.00464 1.98753 D38 2.06132 0.00014 0.00000 0.00787 0.00787 2.06919 D39 -2.05702 0.00035 0.00000 0.00775 0.00775 -2.04927 D40 -0.03609 0.00013 0.00000 0.00603 0.00603 -0.03006 D41 -1.13170 0.00076 0.00000 0.00522 0.00522 -1.12648 D42 1.62663 0.00061 0.00000 0.00128 0.00128 1.62791 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.014614 0.001800 NO RMS Displacement 0.004988 0.001200 NO Predicted change in Energy=-1.052059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077163 -0.515901 0.177941 2 6 0 0.058964 0.337818 1.256819 3 6 0 1.168331 0.292105 2.077747 4 6 0 1.033126 -1.640617 2.975622 5 6 0 -0.137181 -2.150921 2.445228 6 6 0 -0.256048 -2.434118 1.098982 7 1 0 -0.974613 -0.493275 -0.411361 8 1 0 -0.840256 0.772528 1.660066 9 1 0 -1.045213 -1.985505 3.000468 10 1 0 -1.201890 -2.764563 0.712832 11 1 0 0.602424 -2.797855 0.564570 12 1 0 0.804738 -0.814385 -0.358329 13 1 0 1.206813 0.923852 2.945121 14 1 0 2.124654 0.053211 1.649671 15 1 0 1.969967 -1.946075 2.547311 16 1 0 1.079114 -1.380502 4.016502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382514 0.000000 3 C 2.411098 1.380836 0.000000 4 C 3.213214 2.795976 2.135386 0.000000 5 C 2.795976 2.764889 2.794240 1.382514 0.000000 6 C 2.135386 2.794240 3.227868 2.411098 1.380836 7 H 1.073875 2.131155 3.377084 4.101105 3.407225 8 H 2.106907 1.077116 2.107057 3.326186 3.107628 9 H 3.326186 3.107628 3.307370 2.106907 1.077116 10 H 2.570525 3.392704 4.101726 3.373243 2.123996 11 H 2.412184 3.256840 3.486805 2.708851 2.121889 12 H 1.074443 2.119541 2.700183 3.442390 3.245531 13 H 3.373243 2.123996 1.073742 2.570525 3.392704 14 H 2.708851 2.121889 1.074651 2.412184 3.256840 15 H 3.442390 3.245531 2.423337 1.074443 2.119541 16 H 4.101105 3.407225 2.562097 1.073875 2.131155 6 7 8 9 10 6 C 0.000000 7 H 2.562097 0.000000 8 H 3.307370 2.431280 0.000000 9 H 2.107057 3.724555 3.073342 0.000000 10 H 1.073742 2.544447 3.679544 2.421726 0.000000 11 H 1.074651 2.958137 4.003633 3.050938 1.810701 12 H 2.423337 1.808871 3.049298 4.009409 2.996187 13 H 4.101726 4.246509 2.421726 3.679544 4.938559 14 H 3.486805 3.761909 3.050938 4.003633 4.459082 15 H 2.700183 4.419833 4.009409 3.049298 3.754452 16 H 3.377084 4.960942 3.724555 2.431280 4.246509 11 12 13 14 15 11 H 0.000000 12 H 2.197004 0.000000 13 H 4.459082 3.754452 0.000000 14 H 3.409282 2.554792 1.810701 0.000000 15 H 2.554792 3.328847 2.996187 2.197004 0.000000 16 H 3.761909 4.419833 2.544447 2.958137 1.808871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205467 1.062089 0.192877 2 6 0 0.006862 1.382427 -0.417102 3 6 0 -1.205467 1.073141 0.167113 4 6 0 -1.205467 -1.062089 0.192877 5 6 0 -0.006862 -1.382427 -0.417102 6 6 0 1.205467 -1.073141 0.167113 7 1 0 2.132185 1.267487 -0.309331 8 1 0 0.020052 1.536540 -1.483054 9 1 0 -0.020052 -1.536540 -1.483054 10 1 0 2.113909 -1.276217 -0.368064 11 1 0 1.293387 -1.110383 1.237514 12 1 0 1.261136 1.086205 1.265606 13 1 0 -2.113909 1.276217 -0.368064 14 1 0 -1.293387 1.110383 1.237514 15 1 0 -1.261136 -1.086205 1.265606 16 1 0 -2.132185 -1.267487 -0.309331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346582 3.7807842 2.3926268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.0929737770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602694814 A.U. after 9 cycles Convg = 0.8953D-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 -0.000372799 0.001099747 0.000811529 2 6 -0.000524167 -0.000804463 -0.002032874 3 6 0.000078831 0.000069617 0.000437736 4 6 -0.001306466 -0.000542121 0.000079080 5 6 0.001704316 0.000412577 0.001406975 6 6 -0.000332423 0.000014592 -0.000303242 7 1 -0.000116791 0.000085337 0.000188608 8 1 0.000741420 0.000651873 -0.000590025 9 1 0.000462822 -0.001051760 -0.000048653 10 1 0.000093805 -0.000087445 -0.000683779 11 1 -0.000378441 -0.000325198 0.000433821 12 1 -0.000097777 0.000063728 -0.000122515 13 1 0.000603964 -0.000144260 0.000313712 14 1 -0.000340952 0.000564083 -0.000052287 15 1 0.000020220 -0.000037974 0.000163648 16 1 -0.000235563 0.000031667 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032874 RMS 0.000632233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001215802 RMS 0.000375474 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 24 25 26 27 28 29 Eigenvalues --- -0.29394 -0.03564 -0.02217 -0.00718 -0.00061 Eigenvalues --- 0.00603 0.01103 0.01924 0.02181 0.02274 Eigenvalues --- 0.02759 0.03310 0.03472 0.03706 0.03949 Eigenvalues --- 0.04718 0.05885 0.05962 0.06539 0.08331 Eigenvalues --- 0.08501 0.09514 0.10442 0.11743 0.12714 Eigenvalues --- 0.14907 0.15836 0.24546 0.31732 0.32279 Eigenvalues --- 0.33321 0.33483 0.38065 0.38106 0.38419 Eigenvalues --- 0.38586 0.39160 0.39756 0.40095 0.40324 Eigenvalues --- 0.47012 0.665371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25007 -0.00498 -0.00191 -0.26393 -0.04773 R6 R7 R8 R9 R10 1 0.42027 -0.02741 0.01432 -0.25007 0.00191 R11 R12 R13 R14 R15 1 0.00498 0.26393 0.04773 0.02741 -0.01432 R16 A1 A2 A3 A4 1 -0.42027 0.03064 -0.03465 -0.01138 0.08540 A5 A6 A7 A8 A9 1 -0.03114 -0.05464 -0.16557 0.11125 -0.03018 A10 A11 A12 A13 A14 1 -0.03044 0.10688 -0.03599 0.04593 -0.15840 A15 A16 A17 A18 A19 1 0.07712 0.03465 -0.03064 0.01138 -0.08540 A20 A21 A22 A23 A24 1 0.03114 0.05464 -0.11125 0.03018 0.03599 A25 A26 A27 A28 A29 1 -0.04593 -0.07712 0.15840 0.16557 0.03044 A30 D1 D2 D3 D4 1 -0.10688 0.03607 0.05031 0.00063 0.01487 D5 D6 D7 D8 D9 1 -0.09030 0.00994 -0.07233 -0.09954 0.00070 D10 D11 D12 D13 D14 1 -0.08156 -0.01928 -0.02090 -0.03509 0.02454 D15 D16 D17 D18 D19 1 0.02293 0.00873 0.00866 0.00705 -0.00714 D20 D21 D22 D23 D24 1 -0.14986 -0.16410 -0.00063 -0.01487 -0.03607 D25 D26 D27 D28 D29 1 -0.05031 -0.00994 0.07233 -0.00070 0.08156 D30 D31 D32 D33 D34 1 0.14986 0.16410 0.01928 -0.02454 -0.00866 D35 D36 D37 D38 D39 1 0.03509 -0.00873 0.00714 0.02090 -0.02293 D40 D41 D42 1 -0.00705 0.09030 0.09954 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04904 0.25007 0.00000 -0.29394 2 R2 0.00224 -0.00498 0.00000 -0.03564 3 R3 0.00186 -0.00191 0.00000 -0.02217 4 R4 -0.00907 -0.26393 0.00000 -0.00718 5 R5 0.00000 -0.04773 -0.00118 -0.00061 6 R6 0.33414 0.42027 0.00000 0.00603 7 R7 -0.00209 -0.02741 -0.00014 0.01103 8 R8 -0.00200 0.01432 0.00000 0.01924 9 R9 -0.04904 -0.25007 0.00006 0.02181 10 R10 -0.00186 0.00191 0.00000 0.02274 11 R11 -0.00224 0.00498 -0.00008 0.02759 12 R12 0.00907 0.26393 0.00010 0.03310 13 R13 0.00000 0.04773 0.00000 0.03472 14 R14 0.00209 0.02741 0.00006 0.03706 15 R15 0.00200 -0.01432 0.00000 0.03949 16 R16 -0.33414 -0.42027 -0.00017 0.04718 17 A1 -0.01494 0.03064 0.00000 0.05885 18 A2 -0.01533 -0.03465 -0.00010 0.05962 19 A3 -0.01177 -0.01138 -0.00031 0.06539 20 A4 0.01426 0.08540 0.00000 0.08331 21 A5 -0.01258 -0.03114 0.00015 0.08501 22 A6 0.00219 -0.05464 0.00000 0.09514 23 A7 -0.08913 -0.16557 -0.00036 0.10442 24 A8 -0.03360 0.11125 0.00041 0.11743 25 A9 -0.06814 -0.03018 0.00000 0.12714 26 A10 -0.12144 -0.03044 -0.00083 0.14907 27 A11 -0.08768 0.10688 0.00006 0.15836 28 A12 0.26189 -0.03599 0.00000 0.24546 29 A13 -0.03718 0.04593 0.00000 0.31732 30 A14 -0.02149 -0.15840 -0.00052 0.32279 31 A15 -0.02315 0.07712 0.00000 0.33321 32 A16 0.01533 0.03465 0.00026 0.33483 33 A17 0.01494 -0.03064 0.00030 0.38065 34 A18 0.01177 0.01138 0.00000 0.38106 35 A19 -0.01426 -0.08540 0.00000 0.38419 36 A20 0.01258 0.03114 0.00023 0.38586 37 A21 -0.00219 0.05464 0.00000 0.39160 38 A22 0.03360 -0.11125 0.00000 0.39756 39 A23 0.06814 0.03018 0.00022 0.40095 40 A24 -0.26189 0.03599 -0.00148 0.40324 41 A25 0.03718 -0.04593 0.00070 0.47012 42 A26 0.02315 -0.07712 0.00257 0.66537 43 A27 0.02149 0.15840 0.000001000.00000 44 A28 0.08913 0.16557 0.000001000.00000 45 A29 0.12144 0.03044 0.000001000.00000 46 A30 0.08768 -0.10688 0.000001000.00000 47 D1 0.09654 0.03607 0.000001000.00000 48 D2 0.08516 0.05031 0.000001000.00000 49 D3 0.00609 0.00063 0.000001000.00000 50 D4 -0.00530 0.01487 0.000001000.00000 51 D5 0.01511 -0.09030 0.000001000.00000 52 D6 0.24329 0.00994 0.000001000.00000 53 D7 -0.16492 -0.07233 0.000001000.00000 54 D8 0.02340 -0.09954 0.000001000.00000 55 D9 0.25158 0.00070 0.000001000.00000 56 D10 -0.15663 -0.08156 0.000001000.00000 57 D11 -0.00335 -0.01928 0.000001000.00000 58 D12 -0.00008 -0.02090 0.000001000.00000 59 D13 0.00416 -0.03509 0.000001000.00000 60 D14 -0.12674 0.02454 0.000001000.00000 61 D15 -0.12347 0.02293 0.000001000.00000 62 D16 -0.11923 0.00873 0.000001000.00000 63 D17 0.10716 0.00866 0.000001000.00000 64 D18 0.11044 0.00705 0.000001000.00000 65 D19 0.11467 -0.00714 0.000001000.00000 66 D20 -0.04865 -0.14986 0.000001000.00000 67 D21 -0.03727 -0.16410 0.000001000.00000 68 D22 -0.00609 -0.00063 0.000001000.00000 69 D23 0.00530 -0.01487 0.000001000.00000 70 D24 -0.09654 -0.03607 0.000001000.00000 71 D25 -0.08516 -0.05031 0.000001000.00000 72 D26 -0.24329 -0.00994 0.000001000.00000 73 D27 0.16492 0.07233 0.000001000.00000 74 D28 -0.25158 -0.00070 0.000001000.00000 75 D29 0.15663 0.08156 0.000001000.00000 76 D30 0.04865 0.14986 0.000001000.00000 77 D31 0.03727 0.16410 0.000001000.00000 78 D32 0.00335 0.01928 0.000001000.00000 79 D33 0.12674 -0.02454 0.000001000.00000 80 D34 -0.10716 -0.00866 0.000001000.00000 81 D35 -0.00416 0.03509 0.000001000.00000 82 D36 0.11923 -0.00873 0.000001000.00000 83 D37 -0.11467 0.00714 0.000001000.00000 84 D38 0.00008 0.02090 0.000001000.00000 85 D39 0.12347 -0.02293 0.000001000.00000 86 D40 -0.11044 -0.00705 0.000001000.00000 87 D41 -0.01511 0.09030 0.000001000.00000 88 D42 -0.02340 0.09954 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56440399D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413248 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61257 -0.00122 0.00000 -0.00294 -0.00294 2.60963 R2 2.02933 0.00000 0.00000 0.00015 0.00015 2.02947 R3 2.03040 -0.00004 0.00000 -0.00007 -0.00007 2.03034 R4 2.60940 0.00092 0.00000 0.00380 0.00380 2.61320 R5 2.03545 -0.00058 0.00000 -0.00038 -0.00038 2.03507 R6 4.03529 0.00093 0.00000 -0.00381 -0.00381 4.03148 R7 2.02908 0.00019 0.00000 0.00086 0.00086 2.02993 R8 2.03080 -0.00041 0.00000 -0.00137 -0.00137 2.02943 R9 2.61257 -0.00122 0.00000 -0.00294 -0.00294 2.60963 R10 2.03040 -0.00004 0.00000 -0.00007 -0.00007 2.03034 R11 2.02933 0.00000 0.00000 0.00015 0.00015 2.02947 R12 2.60940 0.00092 0.00000 0.00380 0.00380 2.61320 R13 2.03545 -0.00058 0.00000 -0.00038 -0.00038 2.03507 R14 2.02908 0.00019 0.00000 0.00086 0.00086 2.02993 R15 2.03080 -0.00041 0.00000 -0.00137 -0.00137 2.02943 R16 4.03529 0.00093 0.00000 -0.00381 -0.00381 4.03148 A1 2.09153 -0.00012 0.00000 -0.00112 -0.00113 2.09040 A2 2.07171 0.00000 0.00000 -0.00029 -0.00029 2.07141 A3 2.00194 0.00006 0.00000 -0.00077 -0.00077 2.00117 A4 2.12070 0.00017 0.00000 -0.00265 -0.00265 2.11805 A5 2.04786 0.00006 0.00000 0.00348 0.00348 2.05134 A6 2.05048 -0.00024 0.00000 -0.00143 -0.00143 2.04906 A7 1.80192 0.00016 0.00000 0.00189 0.00189 1.80381 A8 2.08239 0.00035 0.00000 0.00315 0.00315 2.08554 A9 2.07771 -0.00024 0.00000 -0.00291 -0.00291 2.07480 A10 1.76719 -0.00009 0.00000 -0.00136 -0.00136 1.76582 A11 1.59343 0.00006 0.00000 0.00152 0.00152 1.59495 A12 2.00499 -0.00020 0.00000 -0.00152 -0.00152 2.00347 A13 1.79914 0.00021 0.00000 0.00435 0.00435 1.80350 A14 1.60529 -0.00038 0.00000 -0.00085 -0.00085 1.60444 A15 1.75749 0.00028 0.00000 0.00058 0.00058 1.75807 A16 2.07171 0.00000 0.00000 -0.00029 -0.00029 2.07141 A17 2.09153 -0.00012 0.00000 -0.00112 -0.00113 2.09040 A18 2.00194 0.00006 0.00000 -0.00077 -0.00077 2.00117 A19 2.12070 0.00017 0.00000 -0.00265 -0.00265 2.11805 A20 2.04786 0.00006 0.00000 0.00348 0.00348 2.05134 A21 2.05048 -0.00024 0.00000 -0.00143 -0.00143 2.04906 A22 2.08239 0.00035 0.00000 0.00315 0.00315 2.08554 A23 2.07771 -0.00024 0.00000 -0.00291 -0.00291 2.07480 A24 2.00499 -0.00020 0.00000 -0.00152 -0.00152 2.00347 A25 1.79914 0.00021 0.00000 0.00435 0.00435 1.80350 A26 1.75749 0.00028 0.00000 0.00058 0.00058 1.75807 A27 1.60529 -0.00038 0.00000 -0.00085 -0.00085 1.60444 A28 1.80192 0.00016 0.00000 0.00189 0.00189 1.80381 A29 1.76719 -0.00009 0.00000 -0.00136 -0.00136 1.76582 A30 1.59343 0.00006 0.00000 0.00152 0.00152 1.59495 D1 3.08425 -0.00019 0.00000 -0.00346 -0.00346 3.08079 D2 0.32931 -0.00013 0.00000 -0.00148 -0.00148 0.32783 D3 -0.58648 -0.00030 0.00000 -0.00820 -0.00820 -0.59468 D4 2.94177 -0.00025 0.00000 -0.00622 -0.00622 2.93555 D5 -1.12648 0.00032 0.00000 0.00317 0.00317 -1.12330 D6 -3.06771 0.00016 0.00000 0.00206 0.00206 -3.06565 D7 0.60226 0.00040 0.00000 0.00516 0.00516 0.60742 D8 1.62791 0.00032 0.00000 0.00223 0.00223 1.63014 D9 -0.31332 0.00016 0.00000 0.00112 0.00112 -0.31220 D10 -2.92655 0.00041 0.00000 0.00422 0.00422 -2.92233 D11 -0.02675 -0.00008 0.00000 0.00318 0.00318 -0.02356 D12 2.06919 -0.00016 0.00000 0.00339 0.00340 2.07259 D13 -2.19641 -0.00015 0.00000 0.00248 0.00248 -2.19392 D14 2.13797 0.00033 0.00000 0.00684 0.00684 2.14481 D15 -2.04927 0.00025 0.00000 0.00705 0.00705 -2.04222 D16 -0.03169 0.00026 0.00000 0.00614 0.00614 -0.02555 D17 -2.12600 0.00012 0.00000 0.00546 0.00546 -2.12054 D18 -0.03006 0.00005 0.00000 0.00567 0.00567 -0.02439 D19 1.98753 0.00006 0.00000 0.00477 0.00476 1.99229 D20 1.15272 -0.00063 0.00000 -0.00671 -0.00671 1.14600 D21 -1.60222 -0.00057 0.00000 -0.00473 -0.00473 -1.60695 D22 -0.58648 -0.00030 0.00000 -0.00820 -0.00820 -0.59468 D23 2.94177 -0.00025 0.00000 -0.00622 -0.00622 2.93555 D24 3.08425 -0.00019 0.00000 -0.00346 -0.00346 3.08079 D25 0.32931 -0.00013 0.00000 -0.00148 -0.00148 0.32783 D26 -3.06771 0.00016 0.00000 0.00206 0.00206 -3.06565 D27 0.60226 0.00040 0.00000 0.00516 0.00516 0.60742 D28 -0.31332 0.00016 0.00000 0.00112 0.00112 -0.31220 D29 -2.92655 0.00041 0.00000 0.00422 0.00422 -2.92233 D30 1.15272 -0.00063 0.00000 -0.00671 -0.00671 1.14600 D31 -1.60222 -0.00057 0.00000 -0.00474 -0.00473 -1.60695 D32 -0.02675 -0.00008 0.00000 0.00318 0.00318 -0.02356 D33 2.13797 0.00033 0.00000 0.00684 0.00684 2.14481 D34 -2.12600 0.00012 0.00000 0.00546 0.00546 -2.12054 D35 -2.19641 -0.00015 0.00000 0.00248 0.00248 -2.19392 D36 -0.03169 0.00026 0.00000 0.00614 0.00614 -0.02555 D37 1.98753 0.00006 0.00000 0.00476 0.00476 1.99229 D38 2.06919 -0.00016 0.00000 0.00339 0.00340 2.07259 D39 -2.04927 0.00025 0.00000 0.00705 0.00705 -2.04222 D40 -0.03006 0.00005 0.00000 0.00567 0.00567 -0.02439 D41 -1.12648 0.00032 0.00000 0.00317 0.00317 -1.12330 D42 1.62791 0.00032 0.00000 0.00223 0.00223 1.63014 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.015857 0.001800 NO RMS Displacement 0.004129 0.001200 NO Predicted change in Energy=-5.399073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079368 -0.515957 0.180119 2 6 0 0.058367 0.340420 1.254686 3 6 0 1.169253 0.290618 2.076705 4 6 0 1.030528 -1.638966 2.975991 5 6 0 -0.137057 -2.153365 2.447612 6 6 0 -0.254141 -2.433571 1.098524 7 1 0 -0.977640 -0.493344 -0.408072 8 1 0 -0.837693 0.780579 1.658516 9 1 0 -1.046753 -1.993896 3.001476 10 1 0 -1.197626 -2.766457 0.707477 11 1 0 0.606302 -2.795248 0.567351 12 1 0 0.801497 -0.813814 -0.358129 13 1 0 1.213665 0.922055 2.944581 14 1 0 2.122986 0.049870 1.645717 15 1 0 1.968125 -1.944958 2.549806 16 1 0 1.075317 -1.378167 4.016832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380959 0.000000 3 C 2.409701 1.382846 0.000000 4 C 3.210907 2.797492 2.133368 0.000000 5 C 2.797492 2.771322 2.795903 1.380959 0.000000 6 C 2.133368 2.795903 3.225538 2.409701 1.382846 7 H 1.073951 2.129140 3.376072 4.098423 3.408398 8 H 2.107540 1.076914 2.107789 3.328692 3.117947 9 H 3.328692 3.117947 3.314346 2.107540 1.076914 10 H 2.567753 3.395532 4.101538 3.373732 2.128088 11 H 2.411485 3.256543 3.481039 2.705273 2.121315 12 H 1.074408 2.117940 2.698783 3.442338 3.247686 13 H 3.373732 2.128088 1.074195 2.567753 3.395532 14 H 2.705273 2.121315 1.073926 2.411485 3.256543 15 H 3.442338 3.247686 2.420707 1.074408 2.117940 16 H 4.098423 3.408398 2.560813 1.073951 2.129140 6 7 8 9 10 6 C 0.000000 7 H 2.560813 0.000000 8 H 3.314346 2.431718 0.000000 9 H 2.107789 3.725781 3.089492 0.000000 10 H 1.074195 2.541630 3.689918 2.425293 0.000000 11 H 1.073926 2.959575 4.007781 3.049545 1.809591 12 H 2.420707 1.808459 3.048917 4.011928 2.990790 13 H 4.101538 4.247994 2.425293 3.689918 4.942073 14 H 3.481039 3.758592 3.049545 4.007781 4.454039 15 H 2.698783 4.419701 4.011928 3.048917 3.753801 16 H 3.376072 4.957552 3.725781 2.431718 4.247994 11 12 13 14 15 11 H 0.000000 12 H 2.195609 0.000000 13 H 4.454039 3.753801 0.000000 14 H 3.399691 2.551016 1.809591 0.000000 15 H 2.551016 3.331156 2.990790 2.195609 0.000000 16 H 3.758592 4.419701 2.541630 2.959575 1.808459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204791 1.061113 0.190358 2 6 0 0.007810 1.385639 -0.417067 3 6 0 -1.204791 1.072149 0.169096 4 6 0 -1.204791 -1.061113 0.190358 5 6 0 -0.007810 -1.385639 -0.417067 6 6 0 1.204791 -1.072149 0.169096 7 1 0 2.131044 1.266090 -0.313042 8 1 0 0.017072 1.544651 -1.482136 9 1 0 -0.017072 -1.544651 -1.482136 10 1 0 2.116668 -1.275044 -0.361194 11 1 0 1.288462 -1.108757 1.239132 12 1 0 1.262347 1.086568 1.262921 13 1 0 -2.116668 1.275044 -0.361194 14 1 0 -1.288462 1.108757 1.239132 15 1 0 -1.262347 -1.086568 1.262921 16 1 0 -2.131044 -1.266090 -0.313042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390581 3.7774173 2.3919461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.0886351744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602732347 A.U. after 9 cycles Convg = 0.4716D-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 -0.000781446 0.000429814 -0.000777868 2 6 0.001116252 -0.000349354 0.001042005 3 6 -0.001213658 0.000452328 -0.000143523 4 6 0.000046113 -0.000185635 0.001167857 5 6 -0.000139459 0.000024994 -0.001560054 6 6 -0.000637151 0.000162262 0.001125111 7 1 -0.000073959 0.000037247 0.000102384 8 1 0.000464764 0.000465978 -0.000674635 9 1 0.000495069 -0.000784706 0.000165581 10 1 0.000276600 -0.000036804 -0.000168015 11 1 0.000092569 -0.000378351 -0.000005011 12 1 -0.000072027 -0.000062280 -0.000085030 13 1 0.000266579 -0.000143567 -0.000120063 14 1 0.000224868 0.000272941 -0.000163343 15 1 0.000063044 0.000065263 0.000089794 16 1 -0.000128158 0.000029869 0.000004810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560054 RMS 0.000529631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000714245 RMS 0.000268575 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 24 25 26 27 28 29 30 Eigenvalues --- -0.29376 -0.03563 -0.02224 -0.00719 -0.00188 Eigenvalues --- 0.00603 0.01378 0.01923 0.02206 0.02272 Eigenvalues --- 0.02771 0.03312 0.03470 0.03953 0.04060 Eigenvalues --- 0.04781 0.05883 0.05961 0.06517 0.08329 Eigenvalues --- 0.08629 0.09506 0.10666 0.11919 0.12711 Eigenvalues --- 0.15223 0.15912 0.24536 0.31731 0.32563 Eigenvalues --- 0.33321 0.33358 0.38103 0.38106 0.38421 Eigenvalues --- 0.38612 0.39164 0.39758 0.40089 0.41532 Eigenvalues --- 0.46969 0.649611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24987 -0.00498 -0.00191 -0.26410 -0.04771 R6 R7 R8 R9 R10 1 0.42067 -0.02741 0.01432 -0.24987 0.00191 R11 R12 R13 R14 R15 1 0.00498 0.26410 0.04771 0.02741 -0.01432 R16 A1 A2 A3 A4 1 -0.42067 0.03079 -0.03473 -0.01151 0.08544 A5 A6 A7 A8 A9 1 -0.03122 -0.05471 -0.16538 0.11131 -0.02999 A10 A11 A12 A13 A14 1 -0.03027 0.10663 -0.03587 0.04642 -0.15845 A15 A16 A17 A18 A19 1 0.07680 0.03473 -0.03079 0.01151 -0.08544 A20 A21 A22 A23 A24 1 0.03122 0.05471 -0.11131 0.02999 0.03587 A25 A26 A27 A28 A29 1 -0.04642 -0.07680 0.15845 0.16538 0.03027 A30 D1 D2 D3 D4 1 -0.10663 0.03578 0.05030 0.00051 0.01504 D5 D6 D7 D8 D9 1 -0.09007 0.01037 -0.07194 -0.09963 0.00080 D10 D11 D12 D13 D14 1 -0.08150 -0.01873 -0.02084 -0.03504 0.02506 D15 D16 D17 D18 D19 1 0.02295 0.00875 0.00915 0.00704 -0.00716 D20 D21 D22 D23 D24 1 -0.14947 -0.16400 -0.00051 -0.01504 -0.03578 D25 D26 D27 D28 D29 1 -0.05030 -0.01037 0.07194 -0.00080 0.08150 D30 D31 D32 D33 D34 1 0.14947 0.16400 0.01873 -0.02506 -0.00915 D35 D36 D37 D38 D39 1 0.03504 -0.00875 0.00716 0.02084 -0.02295 D40 D41 D42 1 -0.00704 0.09007 0.09963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04887 0.24987 0.00000 -0.29376 2 R2 0.00224 -0.00498 0.00000 -0.03563 3 R3 0.00186 -0.00191 0.00000 -0.02224 4 R4 -0.00913 -0.26410 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00092 -0.00188 6 R6 0.33399 0.42067 0.00000 0.00603 7 R7 -0.00209 -0.02741 -0.00007 0.01378 8 R8 -0.00200 0.01432 0.00000 0.01923 9 R9 -0.04887 -0.24987 -0.00001 0.02206 10 R10 -0.00186 0.00191 0.00000 0.02272 11 R11 -0.00224 0.00498 -0.00014 0.02771 12 R12 0.00913 0.26410 0.00012 0.03312 13 R13 0.00000 0.04771 0.00000 0.03470 14 R14 0.00209 0.02741 0.00000 0.03953 15 R15 0.00200 -0.01432 0.00013 0.04060 16 R16 -0.33399 -0.42067 -0.00013 0.04781 17 A1 -0.01511 0.03079 0.00000 0.05883 18 A2 -0.01544 -0.03473 -0.00004 0.05961 19 A3 -0.01185 -0.01151 -0.00008 0.06517 20 A4 0.01427 0.08544 0.00000 0.08329 21 A5 -0.01260 -0.03122 0.00023 0.08629 22 A6 0.00222 -0.05471 0.00000 0.09506 23 A7 -0.08913 -0.16538 0.00022 0.10666 24 A8 -0.03332 0.11131 -0.00018 0.11919 25 A9 -0.06780 -0.02999 0.00000 0.12711 26 A10 -0.12086 -0.03027 0.00033 0.15223 27 A11 -0.08778 0.10663 -0.00012 0.15912 28 A12 0.26204 -0.03587 0.00000 0.24536 29 A13 -0.03707 0.04642 0.00000 0.31731 30 A14 -0.02160 -0.15845 0.00054 0.32563 31 A15 -0.02315 0.07680 0.00000 0.33321 32 A16 0.01544 0.03473 0.00046 0.33358 33 A17 0.01511 -0.03079 -0.00018 0.38103 34 A18 0.01185 0.01151 0.00000 0.38106 35 A19 -0.01427 -0.08544 0.00000 0.38421 36 A20 0.01260 0.03122 -0.00016 0.38612 37 A21 -0.00222 0.05471 0.00000 0.39164 38 A22 0.03332 -0.11131 0.00000 0.39758 39 A23 0.06780 0.02999 0.00005 0.40089 40 A24 -0.26204 0.03587 0.00123 0.41532 41 A25 0.03707 -0.04642 0.00007 0.46969 42 A26 0.02315 -0.07680 -0.00175 0.64961 43 A27 0.02160 0.15845 0.000001000.00000 44 A28 0.08913 0.16538 0.000001000.00000 45 A29 0.12086 0.03027 0.000001000.00000 46 A30 0.08778 -0.10663 0.000001000.00000 47 D1 0.09650 0.03578 0.000001000.00000 48 D2 0.08508 0.05030 0.000001000.00000 49 D3 0.00619 0.00051 0.000001000.00000 50 D4 -0.00523 0.01504 0.000001000.00000 51 D5 0.01504 -0.09007 0.000001000.00000 52 D6 0.24347 0.01037 0.000001000.00000 53 D7 -0.16483 -0.07194 0.000001000.00000 54 D8 0.02329 -0.09963 0.000001000.00000 55 D9 0.25172 0.00080 0.000001000.00000 56 D10 -0.15657 -0.08150 0.000001000.00000 57 D11 -0.00340 -0.01873 0.000001000.00000 58 D12 -0.00018 -0.02084 0.000001000.00000 59 D13 0.00414 -0.03504 0.000001000.00000 60 D14 -0.12679 0.02506 0.000001000.00000 61 D15 -0.12357 0.02295 0.000001000.00000 62 D16 -0.11925 0.00875 0.000001000.00000 63 D17 0.10728 0.00915 0.000001000.00000 64 D18 0.11050 0.00704 0.000001000.00000 65 D19 0.11482 -0.00716 0.000001000.00000 66 D20 -0.04878 -0.14947 0.000001000.00000 67 D21 -0.03736 -0.16400 0.000001000.00000 68 D22 -0.00619 -0.00051 0.000001000.00000 69 D23 0.00523 -0.01504 0.000001000.00000 70 D24 -0.09650 -0.03578 0.000001000.00000 71 D25 -0.08508 -0.05030 0.000001000.00000 72 D26 -0.24347 -0.01037 0.000001000.00000 73 D27 0.16483 0.07194 0.000001000.00000 74 D28 -0.25172 -0.00080 0.000001000.00000 75 D29 0.15657 0.08150 0.000001000.00000 76 D30 0.04878 0.14947 0.000001000.00000 77 D31 0.03736 0.16400 0.000001000.00000 78 D32 0.00340 0.01873 0.000001000.00000 79 D33 0.12679 -0.02506 0.000001000.00000 80 D34 -0.10728 -0.00915 0.000001000.00000 81 D35 -0.00414 0.03504 0.000001000.00000 82 D36 0.11925 -0.00875 0.000001000.00000 83 D37 -0.11482 0.00716 0.000001000.00000 84 D38 0.00018 0.02084 0.000001000.00000 85 D39 0.12357 -0.02295 0.000001000.00000 86 D40 -0.11050 -0.00704 0.000001000.00000 87 D41 -0.01504 0.09007 0.000001000.00000 88 D42 -0.02329 0.09963 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56310763D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358655 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60963 0.00047 0.00000 0.00209 0.00209 2.61172 R2 2.02947 0.00001 0.00000 0.00004 0.00004 2.02951 R3 2.03034 0.00000 0.00000 0.00002 0.00002 2.03035 R4 2.61320 -0.00058 0.00000 -0.00203 -0.00203 2.61117 R5 2.03507 -0.00045 0.00000 -0.00051 -0.00051 2.03456 R6 4.03148 0.00067 0.00000 -0.00062 -0.00061 4.03087 R7 2.02993 -0.00017 0.00000 -0.00057 -0.00057 2.02936 R8 2.02943 0.00020 0.00000 0.00104 0.00104 2.03047 R9 2.60963 0.00047 0.00000 0.00209 0.00209 2.61172 R10 2.03034 0.00000 0.00000 0.00002 0.00002 2.03035 R11 2.02947 0.00001 0.00000 0.00004 0.00004 2.02951 R12 2.61320 -0.00058 0.00000 -0.00203 -0.00203 2.61117 R13 2.03507 -0.00045 0.00000 -0.00051 -0.00051 2.03456 R14 2.02993 -0.00017 0.00000 -0.00057 -0.00057 2.02936 R15 2.02943 0.00020 0.00000 0.00104 0.00104 2.03047 R16 4.03148 0.00067 0.00000 -0.00061 -0.00061 4.03087 A1 2.09040 0.00005 0.00000 -0.00054 -0.00054 2.08986 A2 2.07141 0.00000 0.00000 -0.00004 -0.00004 2.07138 A3 2.00117 -0.00001 0.00000 -0.00047 -0.00047 2.00070 A4 2.11805 0.00071 0.00000 0.00341 0.00341 2.12146 A5 2.05134 -0.00047 0.00000 -0.00224 -0.00224 2.04911 A6 2.04906 -0.00018 0.00000 -0.00045 -0.00045 2.04861 A7 1.80381 0.00012 0.00000 0.00037 0.00036 1.80417 A8 2.08554 0.00001 0.00000 -0.00047 -0.00047 2.08507 A9 2.07480 0.00000 0.00000 0.00008 0.00007 2.07488 A10 1.76582 0.00011 0.00000 0.00105 0.00106 1.76688 A11 1.59495 -0.00006 0.00000 0.00182 0.00183 1.59678 A12 2.00347 -0.00011 0.00000 -0.00126 -0.00126 2.00221 A13 1.80350 -0.00020 0.00000 -0.00026 -0.00027 1.80323 A14 1.60444 -0.00018 0.00000 0.00036 0.00036 1.60481 A15 1.75807 0.00029 0.00000 0.00197 0.00197 1.76004 A16 2.07141 0.00000 0.00000 -0.00004 -0.00004 2.07138 A17 2.09040 0.00005 0.00000 -0.00054 -0.00054 2.08986 A18 2.00117 -0.00001 0.00000 -0.00047 -0.00047 2.00070 A19 2.11805 0.00071 0.00000 0.00341 0.00341 2.12146 A20 2.05134 -0.00047 0.00000 -0.00224 -0.00224 2.04911 A21 2.04906 -0.00018 0.00000 -0.00045 -0.00045 2.04861 A22 2.08554 0.00001 0.00000 -0.00047 -0.00047 2.08507 A23 2.07480 0.00000 0.00000 0.00008 0.00007 2.07488 A24 2.00347 -0.00011 0.00000 -0.00126 -0.00126 2.00221 A25 1.80350 -0.00020 0.00000 -0.00026 -0.00027 1.80323 A26 1.75807 0.00029 0.00000 0.00197 0.00197 1.76004 A27 1.60444 -0.00018 0.00000 0.00036 0.00036 1.60481 A28 1.80381 0.00012 0.00000 0.00037 0.00036 1.80417 A29 1.76582 0.00011 0.00000 0.00105 0.00106 1.76688 A30 1.59495 -0.00006 0.00000 0.00182 0.00183 1.59678 D1 3.08079 -0.00008 0.00000 -0.00208 -0.00208 3.07870 D2 0.32783 -0.00021 0.00000 -0.00401 -0.00401 0.32382 D3 -0.59468 0.00001 0.00000 -0.00435 -0.00435 -0.59903 D4 2.93555 -0.00012 0.00000 -0.00628 -0.00628 2.92927 D5 -1.12330 0.00028 0.00000 -0.00033 -0.00033 -1.12364 D6 -3.06565 0.00005 0.00000 -0.00168 -0.00168 -3.06732 D7 0.60742 0.00028 0.00000 0.00208 0.00208 0.60949 D8 1.63014 0.00035 0.00000 0.00121 0.00122 1.63136 D9 -0.31220 0.00012 0.00000 -0.00013 -0.00013 -0.31233 D10 -2.92233 0.00035 0.00000 0.00363 0.00363 -2.91870 D11 -0.02356 0.00012 0.00000 0.00497 0.00497 -0.01859 D12 2.07259 0.00003 0.00000 0.00500 0.00500 2.07758 D13 -2.19392 0.00002 0.00000 0.00485 0.00485 -2.18907 D14 2.14481 0.00023 0.00000 0.00505 0.00505 2.14986 D15 -2.04222 0.00014 0.00000 0.00507 0.00507 -2.03715 D16 -0.02555 0.00013 0.00000 0.00492 0.00492 -0.02062 D17 -2.12054 0.00012 0.00000 0.00431 0.00431 -2.11623 D18 -0.02439 0.00003 0.00000 0.00433 0.00433 -0.02006 D19 1.99229 0.00002 0.00000 0.00418 0.00418 1.99647 D20 1.14600 -0.00033 0.00000 -0.00409 -0.00409 1.14191 D21 -1.60695 -0.00046 0.00000 -0.00602 -0.00602 -1.61297 D22 -0.59468 0.00001 0.00000 -0.00435 -0.00435 -0.59903 D23 2.93555 -0.00012 0.00000 -0.00628 -0.00628 2.92927 D24 3.08079 -0.00008 0.00000 -0.00208 -0.00208 3.07870 D25 0.32783 -0.00021 0.00000 -0.00401 -0.00401 0.32382 D26 -3.06565 0.00005 0.00000 -0.00168 -0.00168 -3.06732 D27 0.60742 0.00028 0.00000 0.00208 0.00208 0.60949 D28 -0.31220 0.00012 0.00000 -0.00013 -0.00013 -0.31233 D29 -2.92233 0.00035 0.00000 0.00363 0.00363 -2.91870 D30 1.14600 -0.00033 0.00000 -0.00409 -0.00409 1.14191 D31 -1.60695 -0.00046 0.00000 -0.00602 -0.00602 -1.61297 D32 -0.02356 0.00012 0.00000 0.00497 0.00497 -0.01859 D33 2.14481 0.00023 0.00000 0.00505 0.00505 2.14986 D34 -2.12054 0.00012 0.00000 0.00431 0.00431 -2.11623 D35 -2.19392 0.00002 0.00000 0.00485 0.00485 -2.18907 D36 -0.02555 0.00013 0.00000 0.00493 0.00492 -0.02062 D37 1.99229 0.00002 0.00000 0.00418 0.00418 1.99647 D38 2.07259 0.00003 0.00000 0.00500 0.00500 2.07758 D39 -2.04222 0.00014 0.00000 0.00507 0.00507 -2.03715 D40 -0.02439 0.00003 0.00000 0.00433 0.00433 -0.02006 D41 -1.12330 0.00028 0.00000 -0.00033 -0.00033 -1.12364 D42 1.63014 0.00035 0.00000 0.00121 0.00122 1.63136 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.014194 0.001800 NO RMS Displacement 0.003586 0.001200 NO Predicted change in Energy=-3.276252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082275 -0.515785 0.179479 2 6 0 0.060838 0.340250 1.255037 3 6 0 1.170760 0.289847 2.076517 4 6 0 1.029663 -1.637885 2.978632 5 6 0 -0.136163 -2.154313 2.445476 6 6 0 -0.252971 -2.433689 1.097291 7 1 0 -0.982786 -0.490750 -0.405214 8 1 0 -0.833750 0.783361 1.658176 9 1 0 -1.046097 -1.998205 2.999377 10 1 0 -1.195512 -2.769233 0.707076 11 1 0 0.607841 -2.795684 0.565819 12 1 0 0.795968 -0.813091 -0.363355 13 1 0 1.216219 0.923281 2.942506 14 1 0 2.125035 0.049114 1.645347 15 1 0 1.969346 -1.944250 2.557317 16 1 0 1.069650 -1.377171 4.019709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382064 0.000000 3 C 2.412031 1.381773 0.000000 4 C 3.214152 2.796859 2.133042 0.000000 5 C 2.796859 2.771064 2.796085 1.382064 0.000000 6 C 2.133042 2.796085 3.225451 2.412031 1.381773 7 H 1.073970 2.129823 3.377289 4.100766 3.407440 8 H 2.106903 1.076642 2.106330 3.328415 3.120320 9 H 3.328415 3.120320 3.316821 2.106903 1.076642 10 H 2.568205 3.398170 4.102753 3.375103 2.126590 11 H 2.413184 3.257041 3.481320 2.709262 2.120851 12 H 1.074417 2.118915 2.703686 3.450185 3.249196 13 H 3.375103 2.126590 1.073891 2.568205 3.398170 14 H 2.709262 2.120851 1.074477 2.413184 3.257041 15 H 3.450185 3.249196 2.420764 1.074417 2.118915 16 H 4.100766 3.407440 2.562257 1.073970 2.129823 6 7 8 9 10 6 C 0.000000 7 H 2.562257 0.000000 8 H 3.316821 2.429639 0.000000 9 H 2.106330 3.723932 3.095323 0.000000 10 H 1.073891 2.544391 3.695455 2.423109 0.000000 11 H 1.074477 2.964072 4.010111 3.048556 1.809070 12 H 2.420764 1.808209 3.048151 4.013187 2.989699 13 H 4.102753 4.247627 2.423109 3.695455 4.944517 14 H 3.481320 3.762287 3.048556 4.010111 4.455274 15 H 2.703686 4.427679 4.013187 3.048151 3.757701 16 H 3.377289 4.957639 3.723932 2.429639 4.247627 11 12 13 14 15 11 H 0.000000 12 H 2.197597 0.000000 13 H 4.455274 3.757701 0.000000 14 H 3.400020 2.558262 1.809070 0.000000 15 H 2.558262 3.344647 2.989699 2.197597 0.000000 16 H 3.762287 4.427679 2.544391 2.964072 1.808209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205977 1.062221 0.187841 2 6 0 0.005264 1.385522 -0.415373 3 6 0 -1.205977 1.070750 0.170384 4 6 0 -1.205977 -1.062221 0.187841 5 6 0 -0.005264 -1.385522 -0.415373 6 6 0 1.205977 -1.070750 0.170384 7 1 0 2.129712 1.268413 -0.319711 8 1 0 0.013208 1.547605 -1.479715 9 1 0 -0.013208 -1.547605 -1.479715 10 1 0 2.117730 -1.275650 -0.358732 11 1 0 1.289821 -1.107428 1.240957 12 1 0 1.268310 1.089980 1.260089 13 1 0 -2.117730 1.275650 -0.358732 14 1 0 -1.289821 1.107428 1.240957 15 1 0 -1.268310 -1.089980 1.260089 16 1 0 -2.129712 -1.268413 -0.319711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345630 3.7785957 2.3897920 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.0483801190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602757657 A.U. after 9 cycles Convg = 0.2993D-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 -0.000148172 0.000956556 0.000028157 2 6 -0.000136377 -0.000566787 -0.000370131 3 6 0.000022306 0.000256839 -0.000311563 4 6 -0.000542779 -0.000727115 0.000338293 5 6 0.000493009 0.000448362 0.000180989 6 6 0.000124665 -0.000305643 0.000233616 7 1 -0.000088375 0.000059012 0.000170862 8 1 0.000243354 0.000455316 -0.000431088 9 1 0.000217701 -0.000608417 0.000186565 10 1 0.000017968 0.000010389 -0.000274838 11 1 -0.000133142 -0.000051274 0.000110070 12 1 -0.000046196 -0.000187977 -0.000011571 13 1 0.000212395 -0.000086885 0.000152663 14 1 -0.000117646 0.000134553 0.000022938 15 1 0.000078335 0.000177304 -0.000005474 16 1 -0.000197047 0.000035767 -0.000019487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956556 RMS 0.000303934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000616559 RMS 0.000190462 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 24 25 26 27 28 29 30 31 Eigenvalues --- -0.29384 -0.03564 -0.02226 -0.00718 0.00165 Eigenvalues --- 0.00604 0.01347 0.01923 0.02224 0.02272 Eigenvalues --- 0.02666 0.03382 0.03469 0.03959 0.04239 Eigenvalues --- 0.04959 0.05883 0.05991 0.06499 0.08331 Eigenvalues --- 0.08520 0.09517 0.10675 0.11960 0.12709 Eigenvalues --- 0.15682 0.16391 0.24542 0.31732 0.32554 Eigenvalues --- 0.33111 0.33322 0.38106 0.38121 0.38423 Eigenvalues --- 0.38622 0.39168 0.39760 0.40081 0.42109 Eigenvalues --- 0.46934 0.623821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24989 -0.00498 -0.00192 -0.26402 -0.04771 R6 R7 R8 R9 R10 1 0.42064 -0.02741 0.01430 -0.24989 0.00192 R11 R12 R13 R14 R15 1 0.00498 0.26402 0.04771 0.02741 -0.01430 R16 A1 A2 A3 A4 1 -0.42064 0.03088 -0.03476 -0.01164 0.08530 A5 A6 A7 A8 A9 1 -0.03113 -0.05464 -0.16529 0.11161 -0.02980 A10 A11 A12 A13 A14 1 -0.03059 0.10653 -0.03587 0.04624 -0.15837 A15 A16 A17 A18 A19 1 0.07692 0.03476 -0.03088 0.01164 -0.08530 A20 A21 A22 A23 A24 1 0.03113 0.05464 -0.11161 0.02980 0.03587 A25 A26 A27 A28 A29 1 -0.04624 -0.07692 0.15837 0.16529 0.03059 A30 D1 D2 D3 D4 1 -0.10653 0.03585 0.05033 0.00054 0.01502 D5 D6 D7 D8 D9 1 -0.09010 0.01043 -0.07212 -0.09963 0.00090 D10 D11 D12 D13 D14 1 -0.08165 -0.01879 -0.02084 -0.03514 0.02501 D15 D16 D17 D18 D19 1 0.02296 0.00865 0.00917 0.00712 -0.00719 D20 D21 D22 D23 D24 1 -0.14950 -0.16398 -0.00054 -0.01502 -0.03585 D25 D26 D27 D28 D29 1 -0.05033 -0.01043 0.07212 -0.00090 0.08165 D30 D31 D32 D33 D34 1 0.14950 0.16398 0.01879 -0.02501 -0.00917 D35 D36 D37 D38 D39 1 0.03514 -0.00865 0.00719 0.02084 -0.02296 D40 D41 D42 1 -0.00712 0.09010 0.09963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04895 0.24989 0.00000 -0.29384 2 R2 0.00224 -0.00498 0.00000 -0.03564 3 R3 0.00186 -0.00192 0.00000 -0.02226 4 R4 -0.00904 -0.26402 0.00000 -0.00718 5 R5 0.00000 -0.04771 -0.00079 0.00165 6 R6 0.33415 0.42064 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00009 0.01347 8 R8 -0.00200 0.01430 0.00000 0.01923 9 R9 -0.04895 -0.24989 0.00004 0.02224 10 R10 -0.00186 0.00192 0.00000 0.02272 11 R11 -0.00224 0.00498 -0.00019 0.02666 12 R12 0.00904 0.26402 0.00016 0.03382 13 R13 0.00000 0.04771 0.00000 0.03469 14 R14 0.00209 0.02741 0.00000 0.03959 15 R15 0.00200 -0.01430 0.00005 0.04239 16 R16 -0.33415 -0.42064 -0.00012 0.04959 17 A1 -0.01514 0.03088 0.00000 0.05883 18 A2 -0.01552 -0.03476 0.00001 0.05991 19 A3 -0.01192 -0.01164 -0.00006 0.06499 20 A4 0.01413 0.08530 0.00000 0.08331 21 A5 -0.01250 -0.03113 0.00010 0.08520 22 A6 0.00224 -0.05464 0.00000 0.09517 23 A7 -0.08920 -0.16529 0.00007 0.10675 24 A8 -0.03309 0.11161 -0.00005 0.11960 25 A9 -0.06762 -0.02980 0.00000 0.12709 26 A10 -0.12070 -0.03059 0.00028 0.15682 27 A11 -0.08745 0.10653 -0.00057 0.16391 28 A12 0.26244 -0.03587 0.00000 0.24542 29 A13 -0.03708 0.04624 0.00000 0.31732 30 A14 -0.02156 -0.15837 -0.00001 0.32554 31 A15 -0.02320 0.07692 0.00034 0.33111 32 A16 0.01552 0.03476 0.00000 0.33322 33 A17 0.01514 -0.03088 0.00000 0.38106 34 A18 0.01192 0.01164 0.00011 0.38121 35 A19 -0.01413 -0.08530 0.00000 0.38423 36 A20 0.01250 0.03113 0.00007 0.38622 37 A21 -0.00224 0.05464 0.00000 0.39168 38 A22 0.03309 -0.11161 0.00000 0.39760 39 A23 0.06762 0.02980 0.00005 0.40081 40 A24 -0.26244 0.03587 -0.00056 0.42109 41 A25 0.03708 -0.04624 0.00016 0.46934 42 A26 0.02320 -0.07692 -0.00126 0.62382 43 A27 0.02156 0.15837 0.000001000.00000 44 A28 0.08920 0.16529 0.000001000.00000 45 A29 0.12070 0.03059 0.000001000.00000 46 A30 0.08745 -0.10653 0.000001000.00000 47 D1 0.09648 0.03585 0.000001000.00000 48 D2 0.08505 0.05033 0.000001000.00000 49 D3 0.00619 0.00054 0.000001000.00000 50 D4 -0.00524 0.01502 0.000001000.00000 51 D5 0.01494 -0.09010 0.000001000.00000 52 D6 0.24320 0.01043 0.000001000.00000 53 D7 -0.16478 -0.07212 0.000001000.00000 54 D8 0.02325 -0.09963 0.000001000.00000 55 D9 0.25151 0.00090 0.000001000.00000 56 D10 -0.15647 -0.08165 0.000001000.00000 57 D11 -0.00353 -0.01879 0.000001000.00000 58 D12 -0.00022 -0.02084 0.000001000.00000 59 D13 0.00410 -0.03514 0.000001000.00000 60 D14 -0.12695 0.02501 0.000001000.00000 61 D15 -0.12364 0.02296 0.000001000.00000 62 D16 -0.11932 0.00865 0.000001000.00000 63 D17 0.10729 0.00917 0.000001000.00000 64 D18 0.11060 0.00712 0.000001000.00000 65 D19 0.11491 -0.00719 0.000001000.00000 66 D20 -0.04870 -0.14950 0.000001000.00000 67 D21 -0.03727 -0.16398 0.000001000.00000 68 D22 -0.00619 -0.00054 0.000001000.00000 69 D23 0.00524 -0.01502 0.000001000.00000 70 D24 -0.09648 -0.03585 0.000001000.00000 71 D25 -0.08505 -0.05033 0.000001000.00000 72 D26 -0.24320 -0.01043 0.000001000.00000 73 D27 0.16478 0.07212 0.000001000.00000 74 D28 -0.25151 -0.00090 0.000001000.00000 75 D29 0.15647 0.08165 0.000001000.00000 76 D30 0.04870 0.14950 0.000001000.00000 77 D31 0.03727 0.16398 0.000001000.00000 78 D32 0.00353 0.01879 0.000001000.00000 79 D33 0.12695 -0.02501 0.000001000.00000 80 D34 -0.10729 -0.00917 0.000001000.00000 81 D35 -0.00410 0.03514 0.000001000.00000 82 D36 0.11932 -0.00865 0.000001000.00000 83 D37 -0.11491 0.00719 0.000001000.00000 84 D38 0.00022 0.02084 0.000001000.00000 85 D39 0.12364 -0.02296 0.000001000.00000 86 D40 -0.11060 -0.00712 0.000001000.00000 87 D41 -0.01494 0.09010 0.000001000.00000 88 D42 -0.02325 0.09963 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56418494D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296043 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 -0.00054 0.00000 -0.00128 -0.00128 2.61045 R2 2.02951 -0.00002 0.00000 0.00001 0.00001 2.02952 R3 2.03035 0.00002 0.00000 -0.00004 -0.00004 2.03031 R4 2.61117 0.00020 0.00000 0.00088 0.00088 2.61206 R5 2.03456 -0.00018 0.00000 0.00024 0.00024 2.03480 R6 4.03087 0.00062 0.00000 0.00109 0.00109 4.03196 R7 2.02936 0.00008 0.00000 0.00029 0.00029 2.02965 R8 2.03047 -0.00014 0.00000 -0.00043 -0.00043 2.03004 R9 2.61172 -0.00054 0.00000 -0.00128 -0.00128 2.61045 R10 2.03035 0.00002 0.00000 -0.00004 -0.00004 2.03031 R11 2.02951 -0.00002 0.00000 0.00001 0.00001 2.02952 R12 2.61117 0.00020 0.00000 0.00088 0.00088 2.61206 R13 2.03456 -0.00018 0.00000 0.00024 0.00024 2.03480 R14 2.02936 0.00008 0.00000 0.00029 0.00029 2.02965 R15 2.03047 -0.00014 0.00000 -0.00043 -0.00043 2.03004 R16 4.03087 0.00062 0.00000 0.00109 0.00109 4.03196 A1 2.08986 -0.00009 0.00000 -0.00102 -0.00102 2.08884 A2 2.07138 0.00008 0.00000 0.00147 0.00147 2.07285 A3 2.00070 0.00005 0.00000 0.00009 0.00009 2.00079 A4 2.12146 0.00000 0.00000 -0.00092 -0.00092 2.12054 A5 2.04911 -0.00004 0.00000 0.00079 0.00079 2.04989 A6 2.04861 0.00006 0.00000 0.00070 0.00070 2.04931 A7 1.80417 0.00018 0.00000 0.00131 0.00131 1.80548 A8 2.08507 0.00008 0.00000 0.00029 0.00029 2.08536 A9 2.07488 -0.00003 0.00000 -0.00007 -0.00007 2.07481 A10 1.76688 -0.00006 0.00000 -0.00100 -0.00100 1.76588 A11 1.59678 -0.00012 0.00000 -0.00002 -0.00003 1.59675 A12 2.00221 -0.00006 0.00000 -0.00042 -0.00042 2.00179 A13 1.80323 0.00007 0.00000 0.00114 0.00114 1.80437 A14 1.60481 -0.00037 0.00000 -0.00368 -0.00368 1.60113 A15 1.76004 0.00021 0.00000 0.00141 0.00141 1.76145 A16 2.07138 0.00008 0.00000 0.00147 0.00147 2.07285 A17 2.08986 -0.00009 0.00000 -0.00102 -0.00102 2.08884 A18 2.00070 0.00005 0.00000 0.00009 0.00009 2.00079 A19 2.12146 0.00000 0.00000 -0.00092 -0.00092 2.12054 A20 2.04911 -0.00004 0.00000 0.00079 0.00079 2.04989 A21 2.04861 0.00006 0.00000 0.00070 0.00070 2.04931 A22 2.08507 0.00008 0.00000 0.00029 0.00029 2.08536 A23 2.07488 -0.00003 0.00000 -0.00007 -0.00007 2.07481 A24 2.00221 -0.00006 0.00000 -0.00042 -0.00042 2.00179 A25 1.80323 0.00007 0.00000 0.00114 0.00114 1.80437 A26 1.76004 0.00021 0.00000 0.00141 0.00141 1.76145 A27 1.60481 -0.00037 0.00000 -0.00368 -0.00368 1.60113 A28 1.80417 0.00018 0.00000 0.00131 0.00131 1.80548 A29 1.76688 -0.00006 0.00000 -0.00100 -0.00100 1.76588 A30 1.59678 -0.00012 0.00000 -0.00002 -0.00003 1.59675 D1 3.07870 -0.00010 0.00000 -0.00185 -0.00185 3.07686 D2 0.32382 -0.00017 0.00000 -0.00369 -0.00369 0.32013 D3 -0.59903 0.00001 0.00000 -0.00071 -0.00071 -0.59974 D4 2.92927 -0.00006 0.00000 -0.00255 -0.00255 2.92672 D5 -1.12364 0.00017 0.00000 0.00006 0.00007 -1.12357 D6 -3.06732 0.00008 0.00000 0.00026 0.00026 -3.06706 D7 0.60949 0.00012 0.00000 0.00080 0.00080 0.61029 D8 1.63136 0.00022 0.00000 0.00192 0.00192 1.63328 D9 -0.31233 0.00013 0.00000 0.00212 0.00212 -0.31022 D10 -2.91870 0.00017 0.00000 0.00265 0.00265 -2.91605 D11 -0.01859 0.00000 0.00000 0.00336 0.00336 -0.01523 D12 2.07758 -0.00001 0.00000 0.00402 0.00402 2.08160 D13 -2.18907 -0.00001 0.00000 0.00345 0.00345 -2.18562 D14 2.14986 0.00014 0.00000 0.00378 0.00378 2.15364 D15 -2.03715 0.00013 0.00000 0.00444 0.00444 -2.03271 D16 -0.02062 0.00013 0.00000 0.00387 0.00387 -0.01675 D17 -2.11623 0.00004 0.00000 0.00322 0.00322 -2.11301 D18 -0.02006 0.00003 0.00000 0.00388 0.00388 -0.01618 D19 1.99647 0.00003 0.00000 0.00331 0.00331 1.99978 D20 1.14191 -0.00036 0.00000 -0.00392 -0.00391 1.13800 D21 -1.61297 -0.00043 0.00000 -0.00575 -0.00575 -1.61873 D22 -0.59903 0.00001 0.00000 -0.00071 -0.00071 -0.59974 D23 2.92927 -0.00006 0.00000 -0.00255 -0.00255 2.92672 D24 3.07870 -0.00010 0.00000 -0.00185 -0.00185 3.07686 D25 0.32382 -0.00017 0.00000 -0.00369 -0.00369 0.32013 D26 -3.06732 0.00008 0.00000 0.00026 0.00026 -3.06706 D27 0.60949 0.00012 0.00000 0.00080 0.00080 0.61029 D28 -0.31233 0.00013 0.00000 0.00212 0.00212 -0.31022 D29 -2.91870 0.00017 0.00000 0.00265 0.00265 -2.91605 D30 1.14191 -0.00036 0.00000 -0.00392 -0.00391 1.13800 D31 -1.61297 -0.00043 0.00000 -0.00575 -0.00575 -1.61873 D32 -0.01859 0.00000 0.00000 0.00336 0.00336 -0.01523 D33 2.14986 0.00014 0.00000 0.00378 0.00378 2.15364 D34 -2.11623 0.00004 0.00000 0.00322 0.00322 -2.11301 D35 -2.18907 -0.00001 0.00000 0.00345 0.00345 -2.18562 D36 -0.02062 0.00013 0.00000 0.00387 0.00387 -0.01675 D37 1.99647 0.00003 0.00000 0.00331 0.00331 1.99978 D38 2.07758 -0.00001 0.00000 0.00402 0.00402 2.08160 D39 -2.03715 0.00013 0.00000 0.00444 0.00444 -2.03271 D40 -0.02006 0.00003 0.00000 0.00388 0.00388 -0.01618 D41 -1.12364 0.00017 0.00000 0.00007 0.00007 -1.12357 D42 1.63136 0.00022 0.00000 0.00192 0.00192 1.63328 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.011631 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-2.045873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083916 -0.514547 0.179798 2 6 0 0.060976 0.341831 1.253976 3 6 0 1.171598 0.288837 2.075133 4 6 0 1.028111 -1.638064 2.980006 5 6 0 -0.136049 -2.155978 2.446403 6 6 0 -0.251067 -2.433590 1.097222 7 1 0 -0.985454 -0.488495 -0.403277 8 1 0 -0.832110 0.789138 1.656158 9 1 0 -1.046599 -2.004360 3.000791 10 1 0 -1.192587 -2.770446 0.705249 11 1 0 0.610686 -2.793466 0.566296 12 1 0 0.792702 -0.814677 -0.364067 13 1 0 1.219469 0.922444 2.941057 14 1 0 2.124856 0.046011 1.643456 15 1 0 1.969218 -1.941537 2.559829 16 1 0 1.065931 -1.377304 4.021159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.411231 1.382240 0.000000 4 C 3.215596 2.799020 2.133619 0.000000 5 C 2.799020 2.774843 2.797303 1.381389 0.000000 6 C 2.133619 2.797303 3.223646 2.411231 1.382240 7 H 1.073977 2.128602 3.376334 4.101531 3.409203 8 H 2.106900 1.076771 2.107293 3.332312 3.127730 9 H 3.332312 3.127730 3.322047 2.106900 1.076771 10 H 2.567943 3.399822 4.101849 3.374656 2.127313 11 H 2.413571 3.256558 3.477327 2.708356 2.121039 12 H 1.074396 2.119197 2.703886 3.451986 3.249678 13 H 3.374656 2.127313 1.074046 2.567943 3.399822 14 H 2.708356 2.121039 1.074249 2.413571 3.256558 15 H 3.451986 3.249678 2.417788 1.074396 2.119197 16 H 4.101531 3.409203 2.564023 1.073977 2.128602 6 7 8 9 10 6 C 0.000000 7 H 2.564023 0.000000 8 H 3.322047 2.428401 0.000000 9 H 2.107293 3.726830 3.107680 0.000000 10 H 1.074046 2.545395 3.702001 2.424400 0.000000 11 H 1.074249 2.966584 4.013042 3.048942 1.808765 12 H 2.417788 1.808251 3.048531 4.015052 2.984936 13 H 4.101849 4.247000 2.424400 3.702001 4.945128 14 H 3.477327 3.761495 3.048942 4.013042 4.451751 15 H 2.703886 4.429606 4.015052 3.048531 3.758133 16 H 3.376334 4.957197 3.726830 2.428401 4.247000 11 12 13 14 15 11 H 0.000000 12 H 2.194153 0.000000 13 H 4.451751 3.758133 0.000000 14 H 3.393466 2.558430 1.808765 0.000000 15 H 2.558430 3.347114 2.984936 2.194153 0.000000 16 H 3.761495 4.429606 2.545395 2.966584 1.808251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205591 1.063750 0.185984 2 6 0 0.004735 1.387413 -0.415199 3 6 0 -1.205591 1.069824 0.172026 4 6 0 -1.205591 -1.063750 0.185984 5 6 0 -0.004735 -1.387413 -0.415199 6 6 0 1.205591 -1.069824 0.172026 7 1 0 2.128149 1.270604 -0.323453 8 1 0 0.011169 1.553800 -1.479018 9 1 0 -0.011169 -1.553800 -1.479018 10 1 0 2.118732 -1.274577 -0.355064 11 1 0 1.287835 -1.104710 1.242555 12 1 0 1.270502 1.089320 1.258112 13 1 0 -2.118732 1.274577 -0.355064 14 1 0 -1.287835 1.104710 1.242555 15 1 0 -1.270502 -1.089320 1.258112 16 1 0 -2.128149 -1.270604 -0.323453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370656 3.7737453 2.3882454 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.0176293938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602775200 A.U. after 8 cycles Convg = 0.9515D-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 -0.000359036 0.000430915 -0.000493153 2 6 0.000385488 -0.000436237 0.000498281 3 6 -0.000434267 0.000583818 -0.000141048 4 6 0.000013260 -0.000316095 0.000676537 5 6 -0.000003064 0.000309247 -0.000701103 6 6 -0.000361003 -0.000319736 0.000562824 7 1 -0.000059046 -0.000023746 0.000080604 8 1 0.000335786 0.000289747 -0.000393177 9 1 0.000308239 -0.000503606 0.000051614 10 1 0.000100613 -0.000010851 -0.000176331 11 1 0.000017842 -0.000045333 0.000055987 12 1 -0.000028359 -0.000000335 -0.000001798 13 1 0.000183581 -0.000083520 0.000025606 14 1 -0.000013239 0.000043805 -0.000058428 15 1 -0.000010870 0.000013362 0.000022603 16 1 -0.000075926 0.000068565 -0.000009020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701103 RMS 0.000296071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000465994 RMS 0.000141737 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.29380 -0.03564 -0.02229 -0.00719 0.00128 Eigenvalues --- 0.00604 0.01505 0.01924 0.02271 0.02301 Eigenvalues --- 0.02649 0.03401 0.03468 0.03959 0.04437 Eigenvalues --- 0.05100 0.05882 0.06028 0.06572 0.08332 Eigenvalues --- 0.08482 0.09522 0.10682 0.11991 0.12710 Eigenvalues --- 0.15745 0.16538 0.24540 0.31732 0.32548 Eigenvalues --- 0.32898 0.33323 0.38106 0.38137 0.38423 Eigenvalues --- 0.38633 0.39168 0.39760 0.40075 0.42826 Eigenvalues --- 0.46903 0.603491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24981 -0.00497 -0.00192 -0.26407 -0.04771 R6 R7 R8 R9 R10 1 0.42080 -0.02741 0.01430 -0.24981 0.00192 R11 R12 R13 R14 R15 1 0.00497 0.26407 0.04771 0.02741 -0.01430 R16 A1 A2 A3 A4 1 -0.42080 0.03100 -0.03471 -0.01176 0.08520 A5 A6 A7 A8 A9 1 -0.03112 -0.05462 -0.16529 0.11157 -0.02979 A10 A11 A12 A13 A14 1 -0.03053 0.10657 -0.03582 0.04646 -0.15836 A15 A16 A17 A18 A19 1 0.07686 0.03471 -0.03100 0.01176 -0.08520 A20 A21 A22 A23 A24 1 0.03112 0.05462 -0.11157 0.02979 0.03582 A25 A26 A27 A28 A29 1 -0.04646 -0.07686 0.15836 0.16529 0.03053 A30 D1 D2 D3 D4 1 -0.10657 0.03577 0.05037 0.00047 0.01508 D5 D6 D7 D8 D9 1 -0.08991 0.01055 -0.07194 -0.09958 0.00088 D10 D11 D12 D13 D14 1 -0.08161 -0.01862 -0.02074 -0.03517 0.02516 D15 D16 D17 D18 D19 1 0.02304 0.00862 0.00929 0.00716 -0.00726 D20 D21 D22 D23 D24 1 -0.14939 -0.16399 -0.00047 -0.01508 -0.03577 D25 D26 D27 D28 D29 1 -0.05037 -0.01055 0.07194 -0.00088 0.08161 D30 D31 D32 D33 D34 1 0.14939 0.16399 0.01862 -0.02516 -0.00929 D35 D36 D37 D38 D39 1 0.03517 -0.00862 0.00726 0.02074 -0.02304 D40 D41 D42 1 -0.00716 0.08991 0.09958 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 0.24981 0.00000 -0.29380 2 R2 0.00224 -0.00497 0.00000 -0.03564 3 R3 0.00186 -0.00192 0.00000 -0.02229 4 R4 -0.00911 -0.26407 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00065 0.00128 6 R6 0.33405 0.42080 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00017 0.01505 8 R8 -0.00200 0.01430 0.00000 0.01924 9 R9 -0.04886 -0.24981 0.00000 0.02271 10 R10 -0.00186 0.00192 0.00014 0.02301 11 R11 -0.00224 0.00497 -0.00015 0.02649 12 R12 0.00911 0.26407 0.00011 0.03401 13 R13 0.00000 0.04771 0.00000 0.03468 14 R14 0.00209 0.02741 0.00000 0.03959 15 R15 0.00200 -0.01430 0.00002 0.04437 16 R16 -0.33405 -0.42080 -0.00013 0.05100 17 A1 -0.01519 0.03100 0.00000 0.05882 18 A2 -0.01544 -0.03471 -0.00005 0.06028 19 A3 -0.01186 -0.01176 0.00013 0.06572 20 A4 0.01401 0.08520 0.00000 0.08332 21 A5 -0.01246 -0.03112 0.00004 0.08482 22 A6 0.00229 -0.05462 0.00000 0.09522 23 A7 -0.08918 -0.16529 0.00005 0.10682 24 A8 -0.03299 0.11157 -0.00001 0.11991 25 A9 -0.06747 -0.02979 0.00000 0.12710 26 A10 -0.12060 -0.03053 -0.00006 0.15745 27 A11 -0.08746 0.10657 0.00009 0.16538 28 A12 0.26237 -0.03582 0.00000 0.24540 29 A13 -0.03707 0.04646 0.00000 0.31732 30 A14 -0.02154 -0.15836 0.00020 0.32548 31 A15 -0.02320 0.07686 0.00015 0.32898 32 A16 0.01544 0.03471 0.00000 0.33323 33 A17 0.01519 -0.03100 0.00000 0.38106 34 A18 0.01186 0.01176 -0.00007 0.38137 35 A19 -0.01401 -0.08520 0.00000 0.38423 36 A20 0.01246 0.03112 -0.00007 0.38633 37 A21 -0.00229 0.05462 0.00000 0.39168 38 A22 0.03299 -0.11157 0.00000 0.39760 39 A23 0.06747 0.02979 0.00007 0.40075 40 A24 -0.26237 0.03582 0.00054 0.42826 41 A25 0.03707 -0.04646 0.00017 0.46903 42 A26 0.02320 -0.07686 -0.00090 0.60349 43 A27 0.02154 0.15836 0.000001000.00000 44 A28 0.08918 0.16529 0.000001000.00000 45 A29 0.12060 0.03053 0.000001000.00000 46 A30 0.08746 -0.10657 0.000001000.00000 47 D1 0.09644 0.03577 0.000001000.00000 48 D2 0.08503 0.05037 0.000001000.00000 49 D3 0.00615 0.00047 0.000001000.00000 50 D4 -0.00526 0.01508 0.000001000.00000 51 D5 0.01498 -0.08991 0.000001000.00000 52 D6 0.24326 0.01055 0.000001000.00000 53 D7 -0.16488 -0.07194 0.000001000.00000 54 D8 0.02328 -0.09958 0.000001000.00000 55 D9 0.25156 0.00088 0.000001000.00000 56 D10 -0.15658 -0.08161 0.000001000.00000 57 D11 -0.00361 -0.01862 0.000001000.00000 58 D12 -0.00024 -0.02074 0.000001000.00000 59 D13 0.00410 -0.03517 0.000001000.00000 60 D14 -0.12701 0.02516 0.000001000.00000 61 D15 -0.12363 0.02304 0.000001000.00000 62 D16 -0.11930 0.00862 0.000001000.00000 63 D17 0.10729 0.00929 0.000001000.00000 64 D18 0.11066 0.00716 0.000001000.00000 65 D19 0.11500 -0.00726 0.000001000.00000 66 D20 -0.04872 -0.14939 0.000001000.00000 67 D21 -0.03731 -0.16399 0.000001000.00000 68 D22 -0.00615 -0.00047 0.000001000.00000 69 D23 0.00526 -0.01508 0.000001000.00000 70 D24 -0.09644 -0.03577 0.000001000.00000 71 D25 -0.08503 -0.05037 0.000001000.00000 72 D26 -0.24326 -0.01055 0.000001000.00000 73 D27 0.16488 0.07194 0.000001000.00000 74 D28 -0.25156 -0.00088 0.000001000.00000 75 D29 0.15658 0.08161 0.000001000.00000 76 D30 0.04872 0.14939 0.000001000.00000 77 D31 0.03731 0.16399 0.000001000.00000 78 D32 0.00361 0.01862 0.000001000.00000 79 D33 0.12701 -0.02516 0.000001000.00000 80 D34 -0.10729 -0.00929 0.000001000.00000 81 D35 -0.00410 0.03517 0.000001000.00000 82 D36 0.11930 -0.00862 0.000001000.00000 83 D37 -0.11500 0.00726 0.000001000.00000 84 D38 0.00024 0.02074 0.000001000.00000 85 D39 0.12363 -0.02304 0.000001000.00000 86 D40 -0.11066 -0.00716 0.000001000.00000 87 D41 -0.01498 0.08991 0.000001000.00000 88 D42 -0.02328 0.09958 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56369718D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217759 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00018 0.00000 0.00074 0.00074 2.61119 R2 2.02952 0.00001 0.00000 -0.00001 -0.00001 2.02951 R3 2.03031 -0.00002 0.00000 -0.00007 -0.00007 2.03024 R4 2.61206 -0.00019 0.00000 -0.00088 -0.00088 2.61117 R5 2.03480 -0.00030 0.00000 -0.00051 -0.00051 2.03429 R6 4.03196 0.00047 0.00000 0.00330 0.00330 4.03526 R7 2.02965 -0.00002 0.00000 -0.00002 -0.00002 2.02963 R8 2.03004 0.00000 0.00000 0.00002 0.00002 2.03006 R9 2.61045 0.00018 0.00000 0.00074 0.00074 2.61119 R10 2.03031 -0.00002 0.00000 -0.00007 -0.00007 2.03024 R11 2.02952 0.00001 0.00000 -0.00001 -0.00001 2.02951 R12 2.61206 -0.00019 0.00000 -0.00088 -0.00088 2.61117 R13 2.03480 -0.00030 0.00000 -0.00051 -0.00051 2.03429 R14 2.02965 -0.00002 0.00000 -0.00002 -0.00002 2.02963 R15 2.03004 0.00000 0.00000 0.00002 0.00002 2.03006 R16 4.03196 0.00047 0.00000 0.00330 0.00330 4.03526 A1 2.08884 0.00005 0.00000 0.00000 0.00000 2.08884 A2 2.07285 -0.00004 0.00000 -0.00031 -0.00031 2.07254 A3 2.00079 0.00002 0.00000 0.00023 0.00023 2.00102 A4 2.12054 0.00035 0.00000 0.00184 0.00184 2.12238 A5 2.04989 -0.00019 0.00000 -0.00060 -0.00060 2.04930 A6 2.04931 -0.00012 0.00000 -0.00025 -0.00025 2.04906 A7 1.80548 0.00001 0.00000 -0.00055 -0.00055 1.80493 A8 2.08536 0.00007 0.00000 0.00137 0.00137 2.08673 A9 2.07481 -0.00002 0.00000 -0.00017 -0.00017 2.07463 A10 1.76588 0.00005 0.00000 -0.00056 -0.00056 1.76532 A11 1.59675 -0.00008 0.00000 -0.00041 -0.00041 1.59635 A12 2.00179 -0.00005 0.00000 -0.00048 -0.00048 2.00130 A13 1.80437 -0.00006 0.00000 -0.00008 -0.00008 1.80429 A14 1.60113 -0.00010 0.00000 -0.00025 -0.00025 1.60088 A15 1.76145 0.00010 0.00000 0.00048 0.00048 1.76193 A16 2.07285 -0.00004 0.00000 -0.00031 -0.00031 2.07254 A17 2.08884 0.00005 0.00000 0.00000 0.00000 2.08884 A18 2.00079 0.00002 0.00000 0.00023 0.00023 2.00102 A19 2.12054 0.00035 0.00000 0.00184 0.00184 2.12238 A20 2.04989 -0.00019 0.00000 -0.00060 -0.00060 2.04930 A21 2.04931 -0.00012 0.00000 -0.00025 -0.00025 2.04906 A22 2.08536 0.00007 0.00000 0.00137 0.00137 2.08673 A23 2.07481 -0.00002 0.00000 -0.00017 -0.00017 2.07463 A24 2.00179 -0.00005 0.00000 -0.00048 -0.00048 2.00130 A25 1.80437 -0.00006 0.00000 -0.00007 -0.00008 1.80429 A26 1.76145 0.00010 0.00000 0.00048 0.00048 1.76193 A27 1.60113 -0.00010 0.00000 -0.00025 -0.00025 1.60088 A28 1.80548 0.00001 0.00000 -0.00055 -0.00055 1.80493 A29 1.76588 0.00005 0.00000 -0.00056 -0.00056 1.76532 A30 1.59675 -0.00008 0.00000 -0.00041 -0.00041 1.59635 D1 3.07686 -0.00004 0.00000 -0.00092 -0.00092 3.07593 D2 0.32013 -0.00015 0.00000 -0.00374 -0.00374 0.31639 D3 -0.59974 0.00001 0.00000 -0.00102 -0.00102 -0.60077 D4 2.92672 -0.00009 0.00000 -0.00384 -0.00384 2.92288 D5 -1.12357 0.00013 0.00000 -0.00081 -0.00081 -1.12438 D6 -3.06706 0.00003 0.00000 -0.00038 -0.00038 -3.06745 D7 0.61029 0.00004 0.00000 -0.00168 -0.00168 0.60861 D8 1.63328 0.00022 0.00000 0.00194 0.00194 1.63521 D9 -0.31022 0.00012 0.00000 0.00236 0.00236 -0.30785 D10 -2.91605 0.00013 0.00000 0.00106 0.00106 -2.91498 D11 -0.01523 0.00006 0.00000 0.00277 0.00277 -0.01245 D12 2.08160 -0.00003 0.00000 0.00236 0.00236 2.08396 D13 -2.18562 -0.00002 0.00000 0.00260 0.00260 -2.18302 D14 2.15364 0.00016 0.00000 0.00383 0.00382 2.15747 D15 -2.03271 0.00008 0.00000 0.00342 0.00342 -2.02930 D16 -0.01675 0.00009 0.00000 0.00365 0.00365 -0.01310 D17 -2.11301 0.00010 0.00000 0.00317 0.00316 -2.10984 D18 -0.01618 0.00002 0.00000 0.00276 0.00275 -0.01342 D19 1.99978 0.00003 0.00000 0.00299 0.00299 2.00278 D20 1.13800 -0.00015 0.00000 -0.00147 -0.00147 1.13653 D21 -1.61873 -0.00026 0.00000 -0.00429 -0.00429 -1.62301 D22 -0.59974 0.00001 0.00000 -0.00102 -0.00102 -0.60077 D23 2.92672 -0.00009 0.00000 -0.00384 -0.00384 2.92288 D24 3.07686 -0.00004 0.00000 -0.00092 -0.00092 3.07593 D25 0.32013 -0.00015 0.00000 -0.00374 -0.00374 0.31639 D26 -3.06706 0.00003 0.00000 -0.00038 -0.00038 -3.06745 D27 0.61029 0.00004 0.00000 -0.00168 -0.00168 0.60861 D28 -0.31022 0.00012 0.00000 0.00236 0.00236 -0.30785 D29 -2.91605 0.00013 0.00000 0.00106 0.00106 -2.91498 D30 1.13800 -0.00015 0.00000 -0.00147 -0.00147 1.13653 D31 -1.61873 -0.00026 0.00000 -0.00429 -0.00429 -1.62301 D32 -0.01523 0.00006 0.00000 0.00277 0.00277 -0.01245 D33 2.15364 0.00016 0.00000 0.00382 0.00382 2.15747 D34 -2.11301 0.00010 0.00000 0.00316 0.00316 -2.10984 D35 -2.18562 -0.00002 0.00000 0.00260 0.00260 -2.18302 D36 -0.01675 0.00009 0.00000 0.00365 0.00365 -0.01310 D37 1.99978 0.00003 0.00000 0.00299 0.00299 2.00278 D38 2.08160 -0.00003 0.00000 0.00236 0.00236 2.08396 D39 -2.03271 0.00008 0.00000 0.00341 0.00342 -2.02930 D40 -0.01618 0.00002 0.00000 0.00275 0.00275 -0.01342 D41 -1.12357 0.00013 0.00000 -0.00081 -0.00081 -1.12438 D42 1.63328 0.00022 0.00000 0.00194 0.00194 1.63521 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.007063 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-1.383658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085594 -0.513841 0.179386 2 6 0 0.061989 0.342221 1.253955 3 6 0 1.172544 0.289623 2.074442 4 6 0 1.027354 -1.637961 2.981710 5 6 0 -0.135775 -2.156795 2.445742 6 6 0 -0.250502 -2.434877 1.097111 7 1 0 -0.988375 -0.487172 -0.401724 8 1 0 -0.829811 0.792016 1.655488 9 1 0 -1.046457 -2.008048 3.000166 10 1 0 -1.191133 -2.772744 0.703905 11 1 0 0.611988 -2.793048 0.566205 12 1 0 0.789880 -0.813781 -0.366349 13 1 0 1.222227 0.923343 2.940169 14 1 0 2.125296 0.045015 1.642623 15 1 0 1.969295 -1.941521 2.563567 16 1 0 1.062839 -1.376631 4.022796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381782 0.000000 3 C 2.412407 1.381774 0.000000 4 C 3.217969 2.799677 2.135368 0.000000 5 C 2.799677 2.775707 2.799022 1.381782 0.000000 6 C 2.135368 2.799022 3.225389 2.412407 1.381774 7 H 1.073970 2.128950 3.377037 4.103061 3.409198 8 H 2.106656 1.076500 2.106501 3.333574 3.130762 9 H 3.333574 3.130762 3.325691 2.106656 1.076500 10 H 2.569043 3.402334 4.104076 3.376065 2.127715 11 H 2.414754 3.256594 3.477335 2.709505 2.120525 12 H 1.074358 2.119327 2.705807 3.456177 3.250904 13 H 3.376065 2.127715 1.074035 2.569043 3.402334 14 H 2.709505 2.120525 1.074261 2.414754 3.256594 15 H 3.456177 3.250904 2.419103 1.074358 2.119327 16 H 4.103061 3.409198 2.566032 1.073970 2.128950 6 7 8 9 10 6 C 0.000000 7 H 2.566032 0.000000 8 H 3.325691 2.427671 0.000000 9 H 2.106501 3.726835 3.113752 0.000000 10 H 1.074035 2.547032 3.707234 2.424564 0.000000 11 H 1.074261 2.969026 4.014723 3.048086 1.808485 12 H 2.419103 1.808346 3.047918 4.016444 2.984525 13 H 4.104076 4.247889 2.424564 3.707234 4.948358 14 H 3.477335 3.762648 3.048086 4.014723 4.451927 15 H 2.705807 4.433497 4.016444 3.047918 3.759998 16 H 3.377037 4.957317 3.726835 2.427671 4.247889 11 12 13 14 15 11 H 0.000000 12 H 2.195176 0.000000 13 H 4.451927 3.759998 0.000000 14 H 3.391662 2.560631 1.808485 0.000000 15 H 2.560631 3.353688 2.984525 2.195176 0.000000 16 H 3.762648 4.433497 2.547032 2.969026 1.808346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206186 1.064869 0.184501 2 6 0 0.003598 1.387849 -0.414487 3 6 0 -1.206186 1.070467 0.172871 4 6 0 -1.206186 -1.064869 0.184501 5 6 0 -0.003598 -1.387849 -0.414487 6 6 0 1.206186 -1.070467 0.172871 7 1 0 2.127577 1.271678 -0.327046 8 1 0 0.008985 1.556850 -1.477624 9 1 0 -0.008985 -1.556850 -1.477624 10 1 0 2.120233 -1.275215 -0.352627 11 1 0 1.287477 -1.103742 1.243535 12 1 0 1.273092 1.091349 1.256447 13 1 0 -2.120233 1.275215 -0.352627 14 1 0 -1.287477 1.103742 1.243535 15 1 0 -1.273092 -1.091349 1.256447 16 1 0 -2.127577 -1.271678 -0.327046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347530 3.7703424 2.3855444 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.9555877277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602787145 A.U. after 8 cycles Convg = 0.5428D-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 -0.000048778 0.000599573 -0.000083304 2 6 -0.000071196 -0.000406697 0.000015679 3 6 -0.000005646 0.000235050 -0.000113523 4 6 -0.000243983 -0.000502357 0.000238572 5 6 0.000151019 0.000380190 -0.000058014 6 6 -0.000028115 -0.000223839 0.000131429 7 1 -0.000047511 0.000006577 0.000099105 8 1 0.000118398 0.000265507 -0.000234367 9 1 0.000103701 -0.000339258 0.000116575 10 1 0.000061728 0.000003346 -0.000040505 11 1 0.000033585 -0.000002226 0.000016671 12 1 -0.000029382 -0.000116308 -0.000004810 13 1 0.000056269 -0.000042529 -0.000022076 14 1 0.000003040 -0.000009936 -0.000036095 15 1 0.000046328 0.000110680 -0.000004178 16 1 -0.000099457 0.000042226 -0.000021160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599573 RMS 0.000180340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319097 RMS 0.000093693 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.29382 -0.03564 -0.02229 -0.00719 0.00374 Eigenvalues --- 0.00604 0.01490 0.01924 0.02141 0.02271 Eigenvalues --- 0.02792 0.03468 0.03490 0.03956 0.04493 Eigenvalues --- 0.05277 0.05882 0.06063 0.06558 0.08333 Eigenvalues --- 0.08479 0.09534 0.10684 0.12031 0.12709 Eigenvalues --- 0.15829 0.16911 0.24544 0.31732 0.32497 Eigenvalues --- 0.32842 0.33324 0.38106 0.38147 0.38423 Eigenvalues --- 0.38639 0.39168 0.39760 0.40071 0.43220 Eigenvalues --- 0.46886 0.594021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24984 -0.00497 -0.00192 -0.26401 -0.04771 R6 R7 R8 R9 R10 1 0.42078 -0.02741 0.01431 -0.24984 0.00192 R11 R12 R13 R14 R15 1 0.00497 0.26401 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42078 0.03105 -0.03475 -0.01179 0.08512 A5 A6 A7 A8 A9 1 -0.03108 -0.05459 -0.16523 0.11147 -0.02991 A10 A11 A12 A13 A14 1 -0.03032 0.10663 -0.03582 0.04633 -0.15836 A15 A16 A17 A18 A19 1 0.07696 0.03475 -0.03105 0.01179 -0.08512 A20 A21 A22 A23 A24 1 0.03108 0.05459 -0.11147 0.02991 0.03582 A25 A26 A27 A28 A29 1 -0.04633 -0.07696 0.15836 0.16523 0.03032 A30 D1 D2 D3 D4 1 -0.10663 0.03585 0.05040 0.00051 0.01507 D5 D6 D7 D8 D9 1 -0.09000 0.01051 -0.07188 -0.09965 0.00085 D10 D11 D12 D13 D14 1 -0.08153 -0.01871 -0.02079 -0.03524 0.02515 D15 D16 D17 D18 D19 1 0.02306 0.00861 0.00924 0.00716 -0.00729 D20 D21 D22 D23 D24 1 -0.14949 -0.16404 -0.00051 -0.01507 -0.03585 D25 D26 D27 D28 D29 1 -0.05040 -0.01051 0.07188 -0.00085 0.08153 D30 D31 D32 D33 D34 1 0.14949 0.16404 0.01871 -0.02515 -0.00924 D35 D36 D37 D38 D39 1 0.03524 -0.00861 0.00729 0.02079 -0.02306 D40 D41 D42 1 -0.00716 0.09000 0.09965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04888 0.24984 0.00000 -0.29382 2 R2 0.00224 -0.00497 0.00000 -0.03564 3 R3 0.00186 -0.00192 0.00000 -0.02229 4 R4 -0.00914 -0.26401 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00046 0.00374 6 R6 0.33401 0.42078 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00030 0.01490 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04888 -0.24984 0.00015 0.02141 10 R10 -0.00186 0.00192 0.00000 0.02271 11 R11 -0.00224 0.00497 -0.00005 0.02792 12 R12 0.00914 0.26401 0.00000 0.03468 13 R13 0.00000 0.04771 0.00009 0.03490 14 R14 0.00209 0.02741 0.00000 0.03956 15 R15 0.00200 -0.01431 -0.00003 0.04493 16 R16 -0.33401 -0.42078 -0.00005 0.05277 17 A1 -0.01520 0.03105 0.00000 0.05882 18 A2 -0.01545 -0.03475 0.00001 0.06063 19 A3 -0.01186 -0.01179 0.00000 0.06558 20 A4 0.01388 0.08512 0.00000 0.08333 21 A5 -0.01242 -0.03108 0.00007 0.08479 22 A6 0.00233 -0.05459 0.00000 0.09534 23 A7 -0.08910 -0.16523 0.00005 0.10684 24 A8 -0.03308 0.11147 -0.00003 0.12031 25 A9 -0.06759 -0.02991 0.00000 0.12709 26 A10 -0.12063 -0.03032 0.00009 0.15829 27 A11 -0.08757 0.10663 -0.00026 0.16911 28 A12 0.26218 -0.03582 0.00000 0.24544 29 A13 -0.03713 0.04633 0.00000 0.31732 30 A14 -0.02153 -0.15836 0.00016 0.32497 31 A15 -0.02317 0.07696 -0.00003 0.32842 32 A16 0.01545 0.03475 0.00000 0.33324 33 A17 0.01520 -0.03105 0.00000 0.38106 34 A18 0.01186 0.01179 0.00005 0.38147 35 A19 -0.01388 -0.08512 0.00000 0.38423 36 A20 0.01242 0.03108 0.00003 0.38639 37 A21 -0.00233 0.05459 0.00000 0.39168 38 A22 0.03308 -0.11147 0.00000 0.39760 39 A23 0.06759 0.02991 0.00000 0.40071 40 A24 -0.26218 0.03582 -0.00023 0.43220 41 A25 0.03713 -0.04633 0.00001 0.46886 42 A26 0.02317 -0.07696 -0.00052 0.59402 43 A27 0.02153 0.15836 0.000001000.00000 44 A28 0.08910 0.16523 0.000001000.00000 45 A29 0.12063 0.03032 0.000001000.00000 46 A30 0.08757 -0.10663 0.000001000.00000 47 D1 0.09644 0.03585 0.000001000.00000 48 D2 0.08505 0.05040 0.000001000.00000 49 D3 0.00614 0.00051 0.000001000.00000 50 D4 -0.00525 0.01507 0.000001000.00000 51 D5 0.01488 -0.09000 0.000001000.00000 52 D6 0.24340 0.01051 0.000001000.00000 53 D7 -0.16493 -0.07188 0.000001000.00000 54 D8 0.02319 -0.09965 0.000001000.00000 55 D9 0.25171 0.00085 0.000001000.00000 56 D10 -0.15662 -0.08153 0.000001000.00000 57 D11 -0.00363 -0.01871 0.000001000.00000 58 D12 -0.00024 -0.02079 0.000001000.00000 59 D13 0.00410 -0.03524 0.000001000.00000 60 D14 -0.12698 0.02515 0.000001000.00000 61 D15 -0.12358 0.02306 0.000001000.00000 62 D16 -0.11925 0.00861 0.000001000.00000 63 D17 0.10722 0.00924 0.000001000.00000 64 D18 0.11061 0.00716 0.000001000.00000 65 D19 0.11495 -0.00729 0.000001000.00000 66 D20 -0.04870 -0.14949 0.000001000.00000 67 D21 -0.03732 -0.16404 0.000001000.00000 68 D22 -0.00614 -0.00051 0.000001000.00000 69 D23 0.00525 -0.01507 0.000001000.00000 70 D24 -0.09644 -0.03585 0.000001000.00000 71 D25 -0.08505 -0.05040 0.000001000.00000 72 D26 -0.24340 -0.01051 0.000001000.00000 73 D27 0.16493 0.07188 0.000001000.00000 74 D28 -0.25171 -0.00085 0.000001000.00000 75 D29 0.15662 0.08153 0.000001000.00000 76 D30 0.04870 0.14949 0.000001000.00000 77 D31 0.03732 0.16404 0.000001000.00000 78 D32 0.00363 0.01871 0.000001000.00000 79 D33 0.12698 -0.02515 0.000001000.00000 80 D34 -0.10722 -0.00924 0.000001000.00000 81 D35 -0.00410 0.03524 0.000001000.00000 82 D36 0.11925 -0.00861 0.000001000.00000 83 D37 -0.11495 0.00729 0.000001000.00000 84 D38 0.00024 0.02079 0.000001000.00000 85 D39 0.12358 -0.02306 0.000001000.00000 86 D40 -0.11061 -0.00716 0.000001000.00000 87 D41 -0.01488 0.09000 0.000001000.00000 88 D42 -0.02319 0.09965 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56444729D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181110 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 -0.00025 0.00000 -0.00072 -0.00072 2.61047 R2 2.02951 -0.00001 0.00000 -0.00004 -0.00004 2.02947 R3 2.03024 0.00001 0.00000 -0.00004 -0.00004 2.03020 R4 2.61117 0.00003 0.00000 0.00010 0.00010 2.61128 R5 2.03429 -0.00007 0.00000 0.00000 0.00000 2.03429 R6 4.03526 0.00032 0.00000 0.00269 0.00269 4.03795 R7 2.02963 -0.00004 0.00000 -0.00017 -0.00017 2.02946 R8 2.03006 0.00002 0.00000 0.00012 0.00012 2.03018 R9 2.61119 -0.00025 0.00000 -0.00072 -0.00072 2.61047 R10 2.03024 0.00001 0.00000 -0.00004 -0.00004 2.03020 R11 2.02951 -0.00001 0.00000 -0.00004 -0.00004 2.02947 R12 2.61117 0.00003 0.00000 0.00010 0.00010 2.61128 R13 2.03429 -0.00007 0.00000 0.00000 0.00000 2.03429 R14 2.02963 -0.00004 0.00000 -0.00017 -0.00017 2.02946 R15 2.03006 0.00002 0.00000 0.00012 0.00012 2.03018 R16 4.03526 0.00032 0.00000 0.00269 0.00269 4.03795 A1 2.08884 -0.00003 0.00000 -0.00012 -0.00012 2.08872 A2 2.07254 0.00004 0.00000 0.00075 0.00075 2.07329 A3 2.00102 0.00002 0.00000 0.00020 0.00020 2.00121 A4 2.12238 0.00001 0.00000 0.00004 0.00004 2.12241 A5 2.04930 -0.00001 0.00000 0.00038 0.00038 2.04968 A6 2.04906 0.00003 0.00000 0.00032 0.00032 2.04938 A7 1.80493 0.00009 0.00000 0.00044 0.00044 1.80537 A8 2.08673 -0.00001 0.00000 -0.00047 -0.00047 2.08626 A9 2.07463 0.00000 0.00000 0.00031 0.00031 2.07494 A10 1.76532 0.00001 0.00000 -0.00002 -0.00002 1.76529 A11 1.59635 -0.00008 0.00000 -0.00030 -0.00030 1.59605 A12 2.00130 0.00000 0.00000 0.00011 0.00011 2.00142 A13 1.80429 0.00002 0.00000 0.00005 0.00005 1.80434 A14 1.60088 -0.00019 0.00000 -0.00240 -0.00240 1.59848 A15 1.76193 0.00010 0.00000 0.00068 0.00068 1.76261 A16 2.07254 0.00004 0.00000 0.00075 0.00075 2.07329 A17 2.08884 -0.00003 0.00000 -0.00012 -0.00012 2.08872 A18 2.00102 0.00002 0.00000 0.00020 0.00020 2.00121 A19 2.12238 0.00001 0.00000 0.00004 0.00004 2.12241 A20 2.04930 -0.00001 0.00000 0.00038 0.00038 2.04968 A21 2.04906 0.00003 0.00000 0.00032 0.00032 2.04938 A22 2.08673 -0.00001 0.00000 -0.00047 -0.00047 2.08626 A23 2.07463 0.00000 0.00000 0.00031 0.00031 2.07494 A24 2.00130 0.00000 0.00000 0.00011 0.00011 2.00142 A25 1.80429 0.00002 0.00000 0.00005 0.00005 1.80434 A26 1.76193 0.00010 0.00000 0.00068 0.00068 1.76261 A27 1.60088 -0.00019 0.00000 -0.00240 -0.00240 1.59848 A28 1.80493 0.00009 0.00000 0.00044 0.00044 1.80537 A29 1.76532 0.00001 0.00000 -0.00002 -0.00002 1.76529 A30 1.59635 -0.00008 0.00000 -0.00030 -0.00030 1.59605 D1 3.07593 -0.00005 0.00000 -0.00095 -0.00095 3.07498 D2 0.31639 -0.00013 0.00000 -0.00317 -0.00317 0.31321 D3 -0.60077 0.00004 0.00000 0.00079 0.00079 -0.59997 D4 2.92288 -0.00004 0.00000 -0.00143 -0.00143 2.92145 D5 -1.12438 0.00006 0.00000 -0.00077 -0.00076 -1.12514 D6 -3.06745 -0.00001 0.00000 -0.00082 -0.00082 -3.06827 D7 0.60861 0.00001 0.00000 -0.00075 -0.00075 0.60786 D8 1.63521 0.00013 0.00000 0.00147 0.00147 1.63668 D9 -0.30785 0.00006 0.00000 0.00141 0.00141 -0.30644 D10 -2.91498 0.00008 0.00000 0.00148 0.00148 -2.91350 D11 -0.01245 0.00003 0.00000 0.00224 0.00224 -0.01021 D12 2.08396 0.00002 0.00000 0.00233 0.00233 2.08629 D13 -2.18302 0.00001 0.00000 0.00206 0.00207 -2.18096 D14 2.15747 0.00006 0.00000 0.00189 0.00189 2.15936 D15 -2.02930 0.00005 0.00000 0.00197 0.00197 -2.02732 D16 -0.01310 0.00004 0.00000 0.00171 0.00171 -0.01139 D17 -2.10984 0.00004 0.00000 0.00193 0.00193 -2.10791 D18 -0.01342 0.00003 0.00000 0.00202 0.00202 -0.01141 D19 2.00278 0.00002 0.00000 0.00176 0.00176 2.00453 D20 1.13653 -0.00017 0.00000 -0.00178 -0.00178 1.13475 D21 -1.62301 -0.00024 0.00000 -0.00400 -0.00400 -1.62702 D22 -0.60077 0.00004 0.00000 0.00079 0.00079 -0.59997 D23 2.92288 -0.00004 0.00000 -0.00143 -0.00143 2.92145 D24 3.07593 -0.00005 0.00000 -0.00095 -0.00095 3.07498 D25 0.31639 -0.00013 0.00000 -0.00317 -0.00317 0.31321 D26 -3.06745 -0.00001 0.00000 -0.00082 -0.00082 -3.06827 D27 0.60861 0.00001 0.00000 -0.00075 -0.00075 0.60786 D28 -0.30785 0.00006 0.00000 0.00141 0.00141 -0.30644 D29 -2.91498 0.00008 0.00000 0.00148 0.00148 -2.91350 D30 1.13653 -0.00017 0.00000 -0.00178 -0.00178 1.13475 D31 -1.62301 -0.00024 0.00000 -0.00400 -0.00400 -1.62702 D32 -0.01245 0.00003 0.00000 0.00224 0.00224 -0.01021 D33 2.15747 0.00006 0.00000 0.00189 0.00189 2.15936 D34 -2.10984 0.00004 0.00000 0.00193 0.00193 -2.10791 D35 -2.18302 0.00001 0.00000 0.00207 0.00207 -2.18096 D36 -0.01310 0.00004 0.00000 0.00171 0.00171 -0.01139 D37 2.00278 0.00002 0.00000 0.00176 0.00176 2.00453 D38 2.08396 0.00002 0.00000 0.00233 0.00233 2.08629 D39 -2.02930 0.00005 0.00000 0.00197 0.00197 -2.02732 D40 -0.01342 0.00003 0.00000 0.00202 0.00202 -0.01141 D41 -1.12438 0.00006 0.00000 -0.00076 -0.00076 -1.12514 D42 1.63521 0.00013 0.00000 0.00147 0.00147 1.63668 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007270 0.001800 NO RMS Displacement 0.001811 0.001200 NO Predicted change in Energy=-7.696042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086647 -0.512505 0.179200 2 6 0 0.062224 0.343081 1.253480 3 6 0 1.173140 0.289378 2.073498 4 6 0 1.026398 -1.638630 2.982961 5 6 0 -0.135722 -2.157750 2.446064 6 6 0 -0.249405 -2.435194 1.097157 7 1 0 -0.990064 -0.485435 -0.400858 8 1 0 -0.828503 0.795525 1.654421 9 1 0 -1.046746 -2.011895 3.000693 10 1 0 -1.189490 -2.774101 0.703787 11 1 0 0.613708 -2.791921 0.566159 12 1 0 0.787890 -0.814257 -0.366995 13 1 0 1.223683 0.923671 2.938643 14 1 0 2.125545 0.043234 1.641625 15 1 0 1.969145 -1.940335 2.565348 16 1 0 1.060611 -1.377067 4.024007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381400 0.000000 3 C 2.412145 1.381828 0.000000 4 C 3.219954 2.801413 2.136790 0.000000 5 C 2.801413 2.777696 2.800064 1.381400 0.000000 6 C 2.136790 2.800064 3.224929 2.412145 1.381828 7 H 1.073948 2.128517 3.376718 4.104414 3.410499 8 H 2.106554 1.076500 2.106747 3.336283 3.135040 9 H 3.336283 3.135040 3.329180 2.106554 1.076500 10 H 2.570267 3.403788 4.104026 3.375513 2.127403 11 H 2.415776 3.256498 3.475548 2.709488 2.120815 12 H 1.074336 2.119425 2.706000 3.458132 3.251358 13 H 3.375513 2.127403 1.073945 2.570267 3.403788 14 H 2.709488 2.120815 1.074326 2.415776 3.256498 15 H 3.458132 3.251358 2.418090 1.074336 2.119425 16 H 4.104414 3.410499 2.567915 1.073948 2.128517 6 7 8 9 10 6 C 0.000000 7 H 2.567915 0.000000 8 H 3.329180 2.427166 0.000000 9 H 2.106747 3.728786 3.121167 0.000000 10 H 1.073945 2.549118 3.711637 2.424276 0.000000 11 H 1.074326 2.971041 4.016721 3.048361 1.808530 12 H 2.418090 1.808422 3.047991 4.017654 2.982883 13 H 4.104026 4.247178 2.424276 3.711637 4.948889 14 H 3.475548 3.762745 3.048361 4.016721 4.450435 15 H 2.706000 4.435316 4.017654 3.047991 3.759993 16 H 3.376718 4.957793 3.728786 2.427166 4.247178 11 12 13 14 15 11 H 0.000000 12 H 2.193688 0.000000 13 H 4.450435 3.759993 0.000000 14 H 3.388271 2.561087 1.808530 0.000000 15 H 2.561087 3.355897 2.982883 2.193688 0.000000 16 H 3.762745 4.435316 2.549118 2.971041 1.808422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206062 1.066509 0.183320 2 6 0 0.003065 1.388844 -0.414313 3 6 0 -1.206062 1.070260 0.173873 4 6 0 -1.206062 -1.066509 0.183320 5 6 0 -0.003065 -1.388844 -0.414313 6 6 0 1.206062 -1.070260 0.173873 7 1 0 2.126757 1.273513 -0.329353 8 1 0 0.007418 1.560566 -1.477020 9 1 0 -0.007418 -1.560566 -1.477020 10 1 0 2.120367 -1.275507 -0.350795 11 1 0 1.286633 -1.102121 1.244700 12 1 0 1.274410 1.091509 1.255188 13 1 0 -2.120367 1.275507 -0.350795 14 1 0 -1.286633 1.102121 1.244700 15 1 0 -1.274410 -1.091509 1.255188 16 1 0 -2.126757 -1.273513 -0.329353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358541 3.7659050 2.3838642 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.9189970026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602793980 A.U. after 8 cycles Convg = 0.6324D-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 -0.000097273 0.000212877 -0.000257518 2 6 0.000108789 -0.000311450 0.000275296 3 6 -0.000085614 0.000303992 -0.000098208 4 6 0.000052164 -0.000197898 0.000281442 5 6 -0.000013634 0.000279852 -0.000325761 6 6 -0.000107659 -0.000239813 0.000200711 7 1 -0.000043095 -0.000013164 0.000059234 8 1 0.000118484 0.000181365 -0.000182636 9 1 0.000104463 -0.000255398 0.000064394 10 1 0.000014692 -0.000019471 -0.000119198 11 1 -0.000007674 0.000049442 0.000063511 12 1 -0.000025977 -0.000019482 -0.000014293 13 1 0.000106576 -0.000020798 0.000054883 14 1 -0.000075364 -0.000021868 -0.000019472 15 1 0.000008834 0.000025174 0.000023385 16 1 -0.000057712 0.000046638 -0.000005770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325761 RMS 0.000147695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179625 RMS 0.000061613 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.29383 -0.03564 -0.02229 -0.00719 0.00412 Eigenvalues --- 0.00604 0.01601 0.01924 0.02078 0.02270 Eigenvalues --- 0.02940 0.03468 0.03689 0.03955 0.04502 Eigenvalues --- 0.05388 0.05882 0.06092 0.06625 0.08334 Eigenvalues --- 0.08443 0.09542 0.10673 0.12058 0.12709 Eigenvalues --- 0.15881 0.17109 0.24545 0.31733 0.32496 Eigenvalues --- 0.32887 0.33324 0.38106 0.38154 0.38422 Eigenvalues --- 0.38643 0.39167 0.39760 0.40076 0.43652 Eigenvalues --- 0.46942 0.593711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24983 -0.00497 -0.00192 -0.26399 -0.04771 R6 R7 R8 R9 R10 1 0.42084 -0.02741 0.01431 -0.24983 0.00192 R11 R12 R13 R14 R15 1 0.00497 0.26399 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42084 0.03112 -0.03471 -0.01184 0.08502 A5 A6 A7 A8 A9 1 -0.03104 -0.05455 -0.16524 0.11148 -0.02993 A10 A11 A12 A13 A14 1 -0.03035 0.10664 -0.03581 0.04638 -0.15835 A15 A16 A17 A18 A19 1 0.07695 0.03471 -0.03112 0.01184 -0.08502 A20 A21 A22 A23 A24 1 0.03104 0.05455 -0.11148 0.02993 0.03581 A25 A26 A27 A28 A29 1 -0.04638 -0.07695 0.15835 0.16524 0.03035 A30 D1 D2 D3 D4 1 -0.10664 0.03585 0.05042 0.00050 0.01507 D5 D6 D7 D8 D9 1 -0.08991 0.01052 -0.07185 -0.09961 0.00082 D10 D11 D12 D13 D14 1 -0.08155 -0.01871 -0.02075 -0.03527 0.02513 D15 D16 D17 D18 D19 1 0.02309 0.00857 0.00923 0.00719 -0.00733 D20 D21 D22 D23 D24 1 -0.14949 -0.16406 -0.00050 -0.01507 -0.03585 D25 D26 D27 D28 D29 1 -0.05042 -0.01052 0.07185 -0.00082 0.08155 D30 D31 D32 D33 D34 1 0.14949 0.16406 0.01871 -0.02513 -0.00923 D35 D36 D37 D38 D39 1 0.03527 -0.00857 0.00733 0.02075 -0.02309 D40 D41 D42 1 -0.00719 0.08991 0.09961 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04887 0.24983 0.00000 -0.29383 2 R2 0.00224 -0.00497 0.00000 -0.03564 3 R3 0.00186 -0.00192 0.00000 -0.02229 4 R4 -0.00917 -0.26399 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00034 0.00412 6 R6 0.33399 0.42084 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00025 0.01601 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04887 -0.24983 0.00005 0.02078 10 R10 -0.00186 0.00192 0.00000 0.02270 11 R11 -0.00224 0.00497 -0.00004 0.02940 12 R12 0.00917 0.26399 0.00000 0.03468 13 R13 0.00000 0.04771 0.00005 0.03689 14 R14 0.00209 0.02741 0.00000 0.03955 15 R15 0.00200 -0.01431 -0.00001 0.04502 16 R16 -0.33399 -0.42084 0.00005 0.05388 17 A1 -0.01519 0.03112 0.00000 0.05882 18 A2 -0.01538 -0.03471 0.00001 0.06092 19 A3 -0.01180 -0.01184 0.00004 0.06625 20 A4 0.01377 0.08502 0.00000 0.08334 21 A5 -0.01238 -0.03104 0.00001 0.08443 22 A6 0.00237 -0.05455 0.00000 0.09542 23 A7 -0.08908 -0.16524 0.00000 0.10673 24 A8 -0.03303 0.11148 -0.00001 0.12058 25 A9 -0.06757 -0.02993 0.00000 0.12709 26 A10 -0.12067 -0.03035 -0.00003 0.15881 27 A11 -0.08754 0.10664 0.00005 0.17109 28 A12 0.26216 -0.03581 0.00000 0.24545 29 A13 -0.03715 0.04638 0.00000 0.31733 30 A14 -0.02151 -0.15835 0.00004 0.32496 31 A15 -0.02315 0.07695 -0.00012 0.32887 32 A16 0.01538 0.03471 0.00000 0.33324 33 A17 0.01519 -0.03112 0.00000 0.38106 34 A18 0.01180 0.01184 -0.00003 0.38154 35 A19 -0.01377 -0.08502 0.00000 0.38422 36 A20 0.01238 0.03104 -0.00002 0.38643 37 A21 -0.00237 0.05455 0.00000 0.39167 38 A22 0.03303 -0.11148 0.00000 0.39760 39 A23 0.06757 0.02993 0.00004 0.40076 40 A24 -0.26216 0.03581 0.00021 0.43652 41 A25 0.03715 -0.04638 0.00012 0.46942 42 A26 0.02315 -0.07695 -0.00026 0.59371 43 A27 0.02151 0.15835 0.000001000.00000 44 A28 0.08908 0.16524 0.000001000.00000 45 A29 0.12067 0.03035 0.000001000.00000 46 A30 0.08754 -0.10664 0.000001000.00000 47 D1 0.09644 0.03585 0.000001000.00000 48 D2 0.08507 0.05042 0.000001000.00000 49 D3 0.00610 0.00050 0.000001000.00000 50 D4 -0.00527 0.01507 0.000001000.00000 51 D5 0.01490 -0.08991 0.000001000.00000 52 D6 0.24338 0.01052 0.000001000.00000 53 D7 -0.16497 -0.07185 0.000001000.00000 54 D8 0.02322 -0.09961 0.000001000.00000 55 D9 0.25169 0.00082 0.000001000.00000 56 D10 -0.15666 -0.08155 0.000001000.00000 57 D11 -0.00368 -0.01871 0.000001000.00000 58 D12 -0.00023 -0.02075 0.000001000.00000 59 D13 0.00411 -0.03527 0.000001000.00000 60 D14 -0.12704 0.02513 0.000001000.00000 61 D15 -0.12359 0.02309 0.000001000.00000 62 D16 -0.11925 0.00857 0.000001000.00000 63 D17 0.10719 0.00923 0.000001000.00000 64 D18 0.11064 0.00719 0.000001000.00000 65 D19 0.11498 -0.00733 0.000001000.00000 66 D20 -0.04871 -0.14949 0.000001000.00000 67 D21 -0.03734 -0.16406 0.000001000.00000 68 D22 -0.00610 -0.00050 0.000001000.00000 69 D23 0.00527 -0.01507 0.000001000.00000 70 D24 -0.09644 -0.03585 0.000001000.00000 71 D25 -0.08507 -0.05042 0.000001000.00000 72 D26 -0.24338 -0.01052 0.000001000.00000 73 D27 0.16497 0.07185 0.000001000.00000 74 D28 -0.25169 -0.00082 0.000001000.00000 75 D29 0.15666 0.08155 0.000001000.00000 76 D30 0.04871 0.14949 0.000001000.00000 77 D31 0.03734 0.16406 0.000001000.00000 78 D32 0.00368 0.01871 0.000001000.00000 79 D33 0.12704 -0.02513 0.000001000.00000 80 D34 -0.10719 -0.00923 0.000001000.00000 81 D35 -0.00411 0.03527 0.000001000.00000 82 D36 0.11925 -0.00857 0.000001000.00000 83 D37 -0.11498 0.00733 0.000001000.00000 84 D38 0.00023 0.02075 0.000001000.00000 85 D39 0.12359 -0.02309 0.000001000.00000 86 D40 -0.11064 -0.00719 0.000001000.00000 87 D41 -0.01490 0.08991 0.000001000.00000 88 D42 -0.02322 0.09961 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56419776D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106201 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00010 0.00000 0.00026 0.00026 2.61073 R2 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R3 2.03020 -0.00001 0.00000 -0.00005 -0.00005 2.03016 R4 2.61128 -0.00003 0.00000 -0.00027 -0.00027 2.61100 R5 2.03429 -0.00009 0.00000 -0.00012 -0.00012 2.03417 R6 4.03795 0.00018 0.00000 0.00191 0.00191 4.03986 R7 2.02946 0.00004 0.00000 0.00014 0.00014 2.02960 R8 2.03018 -0.00005 0.00000 -0.00021 -0.00021 2.02997 R9 2.61047 0.00010 0.00000 0.00026 0.00026 2.61073 R10 2.03020 -0.00001 0.00000 -0.00005 -0.00005 2.03016 R11 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 R12 2.61128 -0.00003 0.00000 -0.00027 -0.00027 2.61100 R13 2.03429 -0.00009 0.00000 -0.00012 -0.00012 2.03417 R14 2.02946 0.00004 0.00000 0.00014 0.00014 2.02960 R15 2.03018 -0.00005 0.00000 -0.00021 -0.00021 2.02997 R16 4.03795 0.00018 0.00000 0.00191 0.00191 4.03986 A1 2.08872 0.00002 0.00000 -0.00003 -0.00003 2.08869 A2 2.07329 -0.00001 0.00000 0.00011 0.00011 2.07339 A3 2.00121 0.00001 0.00000 0.00016 0.00016 2.00138 A4 2.12241 0.00014 0.00000 0.00086 0.00086 2.12327 A5 2.04968 -0.00007 0.00000 -0.00027 -0.00027 2.04941 A6 2.04938 -0.00004 0.00000 0.00007 0.00007 2.04945 A7 1.80537 -0.00001 0.00000 -0.00029 -0.00029 1.80509 A8 2.08626 0.00005 0.00000 0.00094 0.00094 2.08719 A9 2.07494 -0.00002 0.00000 -0.00017 -0.00017 2.07477 A10 1.76529 0.00002 0.00000 -0.00033 -0.00033 1.76497 A11 1.59605 -0.00005 0.00000 -0.00085 -0.00085 1.59520 A12 2.00142 -0.00001 0.00000 -0.00007 -0.00007 2.00135 A13 1.80434 -0.00002 0.00000 -0.00004 -0.00004 1.80430 A14 1.59848 -0.00005 0.00000 -0.00069 -0.00069 1.59779 A15 1.76261 0.00003 0.00000 0.00025 0.00025 1.76286 A16 2.07329 -0.00001 0.00000 0.00011 0.00011 2.07339 A17 2.08872 0.00002 0.00000 -0.00003 -0.00003 2.08869 A18 2.00121 0.00001 0.00000 0.00016 0.00016 2.00138 A19 2.12241 0.00014 0.00000 0.00086 0.00086 2.12327 A20 2.04968 -0.00007 0.00000 -0.00027 -0.00027 2.04941 A21 2.04938 -0.00004 0.00000 0.00007 0.00007 2.04945 A22 2.08626 0.00005 0.00000 0.00094 0.00094 2.08719 A23 2.07494 -0.00002 0.00000 -0.00017 -0.00017 2.07477 A24 2.00142 -0.00001 0.00000 -0.00007 -0.00007 2.00135 A25 1.80434 -0.00002 0.00000 -0.00004 -0.00004 1.80430 A26 1.76261 0.00003 0.00000 0.00025 0.00025 1.76286 A27 1.59848 -0.00005 0.00000 -0.00069 -0.00069 1.59779 A28 1.80537 -0.00001 0.00000 -0.00029 -0.00029 1.80509 A29 1.76529 0.00002 0.00000 -0.00033 -0.00033 1.76497 A30 1.59605 -0.00005 0.00000 -0.00085 -0.00085 1.59520 D1 3.07498 -0.00001 0.00000 -0.00028 -0.00028 3.07470 D2 0.31321 -0.00009 0.00000 -0.00225 -0.00225 0.31097 D3 -0.59997 0.00003 0.00000 0.00026 0.00026 -0.59971 D4 2.92145 -0.00005 0.00000 -0.00171 -0.00171 2.91974 D5 -1.12514 0.00005 0.00000 -0.00029 -0.00029 -1.12543 D6 -3.06827 0.00001 0.00000 -0.00013 -0.00013 -3.06839 D7 0.60786 -0.00003 0.00000 -0.00152 -0.00152 0.60633 D8 1.63668 0.00012 0.00000 0.00161 0.00161 1.63830 D9 -0.30644 0.00008 0.00000 0.00177 0.00177 -0.30467 D10 -2.91350 0.00004 0.00000 0.00038 0.00038 -2.91313 D11 -0.01021 0.00002 0.00000 0.00103 0.00103 -0.00918 D12 2.08629 -0.00001 0.00000 0.00094 0.00094 2.08723 D13 -2.18096 0.00000 0.00000 0.00098 0.00098 -2.17998 D14 2.15936 0.00008 0.00000 0.00181 0.00181 2.16117 D15 -2.02732 0.00005 0.00000 0.00172 0.00172 -2.02561 D16 -0.01139 0.00006 0.00000 0.00176 0.00176 -0.00963 D17 -2.10791 0.00006 0.00000 0.00151 0.00151 -2.10640 D18 -0.01141 0.00003 0.00000 0.00141 0.00141 -0.00999 D19 2.00453 0.00003 0.00000 0.00145 0.00145 2.00599 D20 1.13475 -0.00005 0.00000 -0.00054 -0.00054 1.13420 D21 -1.62702 -0.00013 0.00000 -0.00252 -0.00252 -1.62953 D22 -0.59997 0.00003 0.00000 0.00026 0.00026 -0.59971 D23 2.92145 -0.00005 0.00000 -0.00171 -0.00171 2.91974 D24 3.07498 -0.00001 0.00000 -0.00028 -0.00028 3.07470 D25 0.31321 -0.00009 0.00000 -0.00225 -0.00225 0.31097 D26 -3.06827 0.00001 0.00000 -0.00013 -0.00013 -3.06839 D27 0.60786 -0.00003 0.00000 -0.00152 -0.00152 0.60633 D28 -0.30644 0.00008 0.00000 0.00177 0.00177 -0.30467 D29 -2.91350 0.00004 0.00000 0.00038 0.00038 -2.91313 D30 1.13475 -0.00005 0.00000 -0.00054 -0.00054 1.13420 D31 -1.62702 -0.00013 0.00000 -0.00252 -0.00252 -1.62953 D32 -0.01021 0.00002 0.00000 0.00103 0.00103 -0.00918 D33 2.15936 0.00008 0.00000 0.00181 0.00181 2.16117 D34 -2.10791 0.00006 0.00000 0.00151 0.00151 -2.10640 D35 -2.18096 0.00000 0.00000 0.00098 0.00098 -2.17998 D36 -0.01139 0.00006 0.00000 0.00176 0.00176 -0.00963 D37 2.00453 0.00003 0.00000 0.00145 0.00145 2.00599 D38 2.08629 -0.00001 0.00000 0.00094 0.00094 2.08723 D39 -2.02732 0.00005 0.00000 0.00172 0.00172 -2.02561 D40 -0.01141 0.00003 0.00000 0.00141 0.00141 -0.00999 D41 -1.12514 0.00005 0.00000 -0.00029 -0.00029 -1.12543 D42 1.63668 0.00012 0.00000 0.00161 0.00161 1.63830 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004218 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-3.980673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087341 -0.512114 0.178957 2 6 0 0.062634 0.343318 1.253385 3 6 0 1.173517 0.289895 2.073223 4 6 0 1.026093 -1.638689 2.983733 5 6 0 -0.135584 -2.158170 2.445868 6 6 0 -0.249277 -2.435879 1.097165 7 1 0 -0.991244 -0.484705 -0.400317 8 1 0 -0.827528 0.797373 1.653585 9 1 0 -1.046565 -2.014127 3.000916 10 1 0 -1.188955 -2.775212 0.702986 11 1 0 0.614245 -2.791174 0.566097 12 1 0 0.786642 -0.814411 -0.367775 13 1 0 1.225057 0.924148 2.938431 14 1 0 2.125471 0.042333 1.641441 15 1 0 1.969268 -1.939807 2.566725 16 1 0 1.059334 -1.376982 4.024769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381540 0.000000 3 C 2.412721 1.381683 0.000000 4 C 3.221129 2.801912 2.137803 0.000000 5 C 2.801912 2.778263 2.801005 1.381540 0.000000 6 C 2.137803 2.801005 3.225969 2.412721 1.381683 7 H 1.073942 2.128617 3.377069 4.105256 3.410778 8 H 2.106457 1.076436 2.106612 3.337605 3.137154 9 H 3.337605 3.137154 3.331351 2.106457 1.076436 10 H 2.570948 3.405091 4.105327 3.376378 2.127903 11 H 2.415826 3.256023 3.475227 2.709761 2.120490 12 H 1.074312 2.119596 2.706960 3.459679 3.251580 13 H 3.376378 2.127903 1.074020 2.570948 3.405091 14 H 2.709761 2.120490 1.074215 2.415826 3.256023 15 H 3.459679 3.251580 2.418333 1.074312 2.119596 16 H 4.105256 3.410778 2.569056 1.073942 2.128617 6 7 8 9 10 6 C 0.000000 7 H 2.569056 0.000000 8 H 3.331351 2.426734 0.000000 9 H 2.106612 3.729689 3.125350 0.000000 10 H 1.074020 2.550057 3.714517 2.424873 0.000000 11 H 1.074215 2.971759 4.017339 3.048022 1.808459 12 H 2.418333 1.808493 3.047834 4.018463 2.982323 13 H 4.105327 4.247834 2.424873 3.714517 4.950751 14 H 3.475227 3.763038 3.048022 4.017339 4.450245 15 H 2.706960 4.436810 4.018463 3.047834 3.761089 16 H 3.377069 4.958065 3.729689 2.426734 4.247834 11 12 13 14 15 11 H 0.000000 12 H 2.193041 0.000000 13 H 4.450245 3.761089 0.000000 14 H 3.386581 2.561918 1.808459 0.000000 15 H 2.561918 3.358036 2.982323 2.193041 0.000000 16 H 3.763038 4.436810 2.550057 2.971759 1.808493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206351 1.067068 0.182724 2 6 0 0.002668 1.389129 -0.413997 3 6 0 -1.206351 1.070717 0.174164 4 6 0 -1.206351 -1.067068 0.182724 5 6 0 -0.002668 -1.389129 -0.413997 6 6 0 1.206351 -1.070717 0.174164 7 1 0 2.126548 1.274126 -0.330809 8 1 0 0.006753 1.562660 -1.476346 9 1 0 -0.006753 -1.562660 -1.476346 10 1 0 2.121244 -1.275856 -0.349676 11 1 0 1.286294 -1.101218 1.244966 12 1 0 1.275589 1.091776 1.254518 13 1 0 -2.121244 1.275856 -0.349676 14 1 0 -1.286294 1.101218 1.244966 15 1 0 -1.275589 -1.091776 1.254518 16 1 0 -2.126548 -1.274126 -0.330809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346878 3.7638954 2.3824042 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.8844476424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602797519 A.U. after 8 cycles Convg = 0.2882D-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 0.000020335 0.000249570 -0.000064360 2 6 -0.000048375 -0.000221094 0.000110737 3 6 -0.000023827 0.000130371 -0.000047849 4 6 -0.000061160 -0.000236014 0.000086012 5 6 -0.000000042 0.000237171 -0.000085059 6 6 -0.000036166 -0.000110449 0.000079667 7 1 -0.000034282 -0.000000990 0.000060883 8 1 0.000062304 0.000139070 -0.000108666 9 1 0.000043701 -0.000174271 0.000052445 10 1 0.000053240 -0.000006107 -0.000008633 11 1 0.000047395 0.000000498 0.000015001 12 1 -0.000023414 -0.000028396 -0.000021091 13 1 0.000032774 -0.000022455 -0.000036985 14 1 0.000009051 -0.000019242 -0.000044937 15 1 0.000019391 0.000029732 0.000023224 16 1 -0.000060926 0.000032605 -0.000010388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249570 RMS 0.000090671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134433 RMS 0.000039605 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.29383 -0.03565 -0.02229 -0.00719 0.00514 Eigenvalues --- 0.00604 0.01658 0.01924 0.02074 0.02270 Eigenvalues --- 0.03014 0.03468 0.03915 0.03952 0.04597 Eigenvalues --- 0.05388 0.05882 0.06089 0.06644 0.08334 Eigenvalues --- 0.08452 0.09550 0.10653 0.12098 0.12708 Eigenvalues --- 0.15930 0.17310 0.24547 0.31732 0.32510 Eigenvalues --- 0.32976 0.33324 0.38106 0.38159 0.38422 Eigenvalues --- 0.38646 0.39166 0.39759 0.40084 0.43992 Eigenvalues --- 0.47037 0.594121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24985 -0.00497 -0.00192 -0.26396 -0.04771 R6 R7 R8 R9 R10 1 0.42084 -0.02741 0.01431 -0.24985 0.00192 R11 R12 R13 R14 R15 1 0.00497 0.26396 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42084 0.03115 -0.03473 -0.01186 0.08499 A5 A6 A7 A8 A9 1 -0.03102 -0.05455 -0.16521 0.11140 -0.03007 A10 A11 A12 A13 A14 1 -0.03017 0.10668 -0.03582 0.04632 -0.15834 A15 A16 A17 A18 A19 1 0.07701 0.03473 -0.03115 0.01186 -0.08499 A20 A21 A22 A23 A24 1 0.03102 0.05455 -0.11140 0.03007 0.03582 A25 A26 A27 A28 A29 1 -0.04632 -0.07701 0.15834 0.16521 0.03017 A30 D1 D2 D3 D4 1 -0.10668 0.03589 0.05043 0.00051 0.01506 D5 D6 D7 D8 D9 1 -0.08996 0.01047 -0.07178 -0.09966 0.00077 D10 D11 D12 D13 D14 1 -0.08148 -0.01875 -0.02075 -0.03529 0.02511 D15 D16 D17 D18 D19 1 0.02311 0.00857 0.00918 0.00718 -0.00736 D20 D21 D22 D23 D24 1 -0.14954 -0.16409 -0.00051 -0.01506 -0.03589 D25 D26 D27 D28 D29 1 -0.05043 -0.01047 0.07178 -0.00077 0.08148 D30 D31 D32 D33 D34 1 0.14954 0.16409 0.01875 -0.02511 -0.00918 D35 D36 D37 D38 D39 1 0.03529 -0.00857 0.00736 0.02075 -0.02311 D40 D41 D42 1 -0.00718 0.08996 0.09966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 0.24985 0.00000 -0.29383 2 R2 0.00224 -0.00497 0.00000 -0.03565 3 R3 0.00186 -0.00192 0.00000 -0.02229 4 R4 -0.00921 -0.26396 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00022 0.00514 6 R6 0.33392 0.42084 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00021 0.01658 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04886 -0.24985 0.00002 0.02074 10 R10 -0.00186 0.00192 0.00000 0.02270 11 R11 -0.00224 0.00497 0.00000 0.03014 12 R12 0.00921 0.26396 0.00000 0.03468 13 R13 0.00000 0.04771 0.00003 0.03915 14 R14 0.00209 0.02741 0.00000 0.03952 15 R15 0.00200 -0.01431 0.00000 0.04597 16 R16 -0.33392 -0.42084 0.00001 0.05388 17 A1 -0.01520 0.03115 0.00000 0.05882 18 A2 -0.01536 -0.03473 0.00000 0.06089 19 A3 -0.01178 -0.01186 0.00000 0.06644 20 A4 0.01370 0.08499 0.00000 0.08334 21 A5 -0.01236 -0.03102 0.00002 0.08452 22 A6 0.00240 -0.05455 0.00000 0.09550 23 A7 -0.08901 -0.16521 0.00000 0.10653 24 A8 -0.03309 0.11140 0.00001 0.12098 25 A9 -0.06768 -0.03007 0.00000 0.12708 26 A10 -0.12072 -0.03017 -0.00002 0.15930 27 A11 -0.08766 0.10668 -0.00009 0.17310 28 A12 0.26197 -0.03582 0.00000 0.24547 29 A13 -0.03719 0.04632 0.00000 0.31732 30 A14 -0.02150 -0.15834 0.00004 0.32510 31 A15 -0.02313 0.07701 0.00005 0.32976 32 A16 0.01536 0.03473 0.00000 0.33324 33 A17 0.01520 -0.03115 0.00000 0.38106 34 A18 0.01178 0.01186 0.00001 0.38159 35 A19 -0.01370 -0.08499 0.00000 0.38422 36 A20 0.01236 0.03102 0.00001 0.38646 37 A21 -0.00240 0.05455 0.00000 0.39166 38 A22 0.03309 -0.11140 0.00000 0.39759 39 A23 0.06768 0.03007 -0.00002 0.40084 40 A24 -0.26197 0.03582 -0.00007 0.43992 41 A25 0.03719 -0.04632 -0.00006 0.47037 42 A26 0.02313 -0.07701 -0.00014 0.59412 43 A27 0.02150 0.15834 0.000001000.00000 44 A28 0.08901 0.16521 0.000001000.00000 45 A29 0.12072 0.03017 0.000001000.00000 46 A30 0.08766 -0.10668 0.000001000.00000 47 D1 0.09643 0.03589 0.000001000.00000 48 D2 0.08508 0.05043 0.000001000.00000 49 D3 0.00608 0.00051 0.000001000.00000 50 D4 -0.00527 0.01506 0.000001000.00000 51 D5 0.01484 -0.08996 0.000001000.00000 52 D6 0.24352 0.01047 0.000001000.00000 53 D7 -0.16500 -0.07178 0.000001000.00000 54 D8 0.02315 -0.09966 0.000001000.00000 55 D9 0.25183 0.00077 0.000001000.00000 56 D10 -0.15669 -0.08148 0.000001000.00000 57 D11 -0.00366 -0.01875 0.000001000.00000 58 D12 -0.00020 -0.02075 0.000001000.00000 59 D13 0.00414 -0.03529 0.000001000.00000 60 D14 -0.12702 0.02511 0.000001000.00000 61 D15 -0.12356 0.02311 0.000001000.00000 62 D16 -0.11922 0.00857 0.000001000.00000 63 D17 0.10713 0.00918 0.000001000.00000 64 D18 0.11060 0.00718 0.000001000.00000 65 D19 0.11494 -0.00736 0.000001000.00000 66 D20 -0.04871 -0.14954 0.000001000.00000 67 D21 -0.03736 -0.16409 0.000001000.00000 68 D22 -0.00608 -0.00051 0.000001000.00000 69 D23 0.00527 -0.01506 0.000001000.00000 70 D24 -0.09643 -0.03589 0.000001000.00000 71 D25 -0.08508 -0.05043 0.000001000.00000 72 D26 -0.24352 -0.01047 0.000001000.00000 73 D27 0.16500 0.07178 0.000001000.00000 74 D28 -0.25183 -0.00077 0.000001000.00000 75 D29 0.15669 0.08148 0.000001000.00000 76 D30 0.04871 0.14954 0.000001000.00000 77 D31 0.03736 0.16409 0.000001000.00000 78 D32 0.00366 0.01875 0.000001000.00000 79 D33 0.12702 -0.02511 0.000001000.00000 80 D34 -0.10713 -0.00918 0.000001000.00000 81 D35 -0.00414 0.03529 0.000001000.00000 82 D36 0.11922 -0.00857 0.000001000.00000 83 D37 -0.11494 0.00736 0.000001000.00000 84 D38 0.00020 0.02075 0.000001000.00000 85 D39 0.12356 -0.02311 0.000001000.00000 86 D40 -0.11060 -0.00718 0.000001000.00000 87 D41 -0.01484 0.08996 0.000001000.00000 88 D42 -0.02315 0.09966 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56451573D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089841 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.00009 0.00000 -0.00027 -0.00027 2.61046 R2 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R3 2.03016 0.00000 0.00000 -0.00003 -0.00003 2.03013 R4 2.61100 -0.00003 0.00000 -0.00013 -0.00013 2.61088 R5 2.03417 -0.00003 0.00000 -0.00009 -0.00009 2.03408 R6 4.03986 0.00013 0.00000 0.00180 0.00180 4.04166 R7 2.02960 -0.00004 0.00000 -0.00016 -0.00016 2.02945 R8 2.02997 0.00003 0.00000 0.00012 0.00012 2.03009 R9 2.61073 -0.00009 0.00000 -0.00027 -0.00027 2.61046 R10 2.03016 0.00000 0.00000 -0.00003 -0.00003 2.03013 R11 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R12 2.61100 -0.00003 0.00000 -0.00013 -0.00013 2.61088 R13 2.03417 -0.00003 0.00000 -0.00009 -0.00009 2.03408 R14 2.02960 -0.00004 0.00000 -0.00016 -0.00016 2.02945 R15 2.02997 0.00003 0.00000 0.00012 0.00012 2.03009 R16 4.03986 0.00013 0.00000 0.00180 0.00180 4.04166 A1 2.08869 -0.00001 0.00000 0.00002 0.00002 2.08871 A2 2.07339 0.00001 0.00000 0.00011 0.00011 2.07350 A3 2.00138 0.00001 0.00000 0.00014 0.00014 2.00152 A4 2.12327 -0.00001 0.00000 0.00004 0.00004 2.12331 A5 2.04941 0.00002 0.00000 0.00026 0.00026 2.04966 A6 2.04945 0.00001 0.00000 0.00013 0.00013 2.04958 A7 1.80509 0.00002 0.00000 0.00009 0.00009 1.80518 A8 2.08719 -0.00001 0.00000 -0.00020 -0.00020 2.08699 A9 2.07477 0.00000 0.00000 0.00009 0.00009 2.07486 A10 1.76497 0.00001 0.00000 0.00017 0.00017 1.76513 A11 1.59520 -0.00002 0.00000 -0.00015 -0.00015 1.59506 A12 2.00135 0.00000 0.00000 0.00006 0.00006 2.00141 A13 1.80430 0.00001 0.00000 -0.00002 -0.00002 1.80428 A14 1.59779 -0.00006 0.00000 -0.00080 -0.00080 1.59700 A15 1.76286 0.00003 0.00000 0.00026 0.00026 1.76312 A16 2.07339 0.00001 0.00000 0.00011 0.00011 2.07350 A17 2.08869 -0.00001 0.00000 0.00002 0.00002 2.08871 A18 2.00138 0.00001 0.00000 0.00014 0.00014 2.00152 A19 2.12327 -0.00001 0.00000 0.00004 0.00004 2.12331 A20 2.04941 0.00002 0.00000 0.00026 0.00026 2.04966 A21 2.04945 0.00001 0.00000 0.00013 0.00013 2.04958 A22 2.08719 -0.00001 0.00000 -0.00020 -0.00020 2.08699 A23 2.07477 0.00000 0.00000 0.00009 0.00009 2.07486 A24 2.00135 0.00000 0.00000 0.00006 0.00006 2.00141 A25 1.80430 0.00001 0.00000 -0.00002 -0.00002 1.80428 A26 1.76286 0.00003 0.00000 0.00026 0.00026 1.76312 A27 1.59779 -0.00006 0.00000 -0.00080 -0.00080 1.59700 A28 1.80509 0.00002 0.00000 0.00009 0.00009 1.80518 A29 1.76497 0.00001 0.00000 0.00017 0.00017 1.76513 A30 1.59520 -0.00002 0.00000 -0.00015 -0.00015 1.59506 D1 3.07470 -0.00001 0.00000 -0.00033 -0.00033 3.07437 D2 0.31097 -0.00007 0.00000 -0.00164 -0.00164 0.30932 D3 -0.59971 0.00001 0.00000 0.00027 0.00027 -0.59944 D4 2.91974 -0.00004 0.00000 -0.00104 -0.00104 2.91870 D5 -1.12543 0.00000 0.00000 -0.00048 -0.00048 -1.12591 D6 -3.06839 -0.00003 0.00000 -0.00066 -0.00066 -3.06905 D7 0.60633 -0.00001 0.00000 -0.00057 -0.00057 0.60576 D8 1.63830 0.00006 0.00000 0.00086 0.00086 1.63915 D9 -0.30467 0.00003 0.00000 0.00068 0.00068 -0.30399 D10 -2.91313 0.00004 0.00000 0.00076 0.00076 -2.91236 D11 -0.00918 0.00003 0.00000 0.00107 0.00107 -0.00811 D12 2.08723 0.00002 0.00000 0.00094 0.00094 2.08817 D13 -2.17998 0.00002 0.00000 0.00094 0.00094 -2.17904 D14 2.16117 0.00003 0.00000 0.00095 0.00095 2.16212 D15 -2.02561 0.00003 0.00000 0.00083 0.00083 -2.02478 D16 -0.00963 0.00003 0.00000 0.00082 0.00082 -0.00880 D17 -2.10640 0.00003 0.00000 0.00100 0.00100 -2.10540 D18 -0.00999 0.00003 0.00000 0.00088 0.00088 -0.00912 D19 2.00599 0.00003 0.00000 0.00087 0.00087 2.00686 D20 1.13420 -0.00005 0.00000 -0.00065 -0.00065 1.13355 D21 -1.62953 -0.00010 0.00000 -0.00196 -0.00196 -1.63150 D22 -0.59971 0.00001 0.00000 0.00027 0.00027 -0.59944 D23 2.91974 -0.00004 0.00000 -0.00104 -0.00104 2.91870 D24 3.07470 -0.00001 0.00000 -0.00033 -0.00033 3.07437 D25 0.31097 -0.00007 0.00000 -0.00164 -0.00164 0.30932 D26 -3.06839 -0.00003 0.00000 -0.00066 -0.00066 -3.06905 D27 0.60633 -0.00001 0.00000 -0.00057 -0.00057 0.60576 D28 -0.30467 0.00003 0.00000 0.00068 0.00068 -0.30399 D29 -2.91313 0.00004 0.00000 0.00076 0.00076 -2.91236 D30 1.13420 -0.00005 0.00000 -0.00065 -0.00065 1.13355 D31 -1.62953 -0.00010 0.00000 -0.00196 -0.00196 -1.63150 D32 -0.00918 0.00003 0.00000 0.00107 0.00107 -0.00811 D33 2.16117 0.00003 0.00000 0.00095 0.00095 2.16212 D34 -2.10640 0.00003 0.00000 0.00100 0.00100 -2.10540 D35 -2.17998 0.00002 0.00000 0.00094 0.00094 -2.17904 D36 -0.00963 0.00003 0.00000 0.00082 0.00082 -0.00880 D37 2.00599 0.00003 0.00000 0.00087 0.00087 2.00686 D38 2.08723 0.00002 0.00000 0.00094 0.00094 2.08817 D39 -2.02561 0.00003 0.00000 0.00083 0.00083 -2.02478 D40 -0.00999 0.00003 0.00000 0.00088 0.00088 -0.00912 D41 -1.12543 0.00000 0.00000 -0.00048 -0.00048 -1.12591 D42 1.63830 0.00006 0.00000 0.00086 0.00086 1.63915 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-1.909439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087821 -0.511387 0.178867 2 6 0 0.062736 0.343787 1.253234 3 6 0 1.173780 0.289964 2.072715 4 6 0 1.025605 -1.639094 2.984337 5 6 0 -0.135647 -2.158651 2.445999 6 6 0 -0.248808 -2.436191 1.097285 7 1 0 -0.992002 -0.483857 -0.399953 8 1 0 -0.826828 0.799155 1.653141 9 1 0 -1.046771 -2.016073 3.001099 10 1 0 -1.188134 -2.776180 0.703060 11 1 0 0.615100 -2.790784 0.566249 12 1 0 0.785848 -0.814159 -0.368071 13 1 0 1.225821 0.924590 2.937516 14 1 0 2.125543 0.041635 1.640797 15 1 0 1.969026 -1.939716 2.567570 16 1 0 1.058320 -1.377241 4.025344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 C 2.412563 1.381616 0.000000 4 C 3.222127 2.802794 2.138756 0.000000 5 C 2.802794 2.779252 2.801724 1.381395 0.000000 6 C 2.138756 2.801724 3.226010 2.412563 1.381616 7 H 1.073933 2.128495 3.376906 4.105938 3.411411 8 H 2.106450 1.076388 2.106597 3.338960 3.139264 9 H 3.338960 3.139264 3.333249 2.106450 1.076388 10 H 2.571916 3.406106 4.105585 3.376067 2.127653 11 H 2.416571 3.256162 3.474560 2.709622 2.120536 12 H 1.074296 2.119519 2.706846 3.460729 3.252046 13 H 3.376067 2.127653 1.073937 2.571916 3.406106 14 H 2.709622 2.120536 1.074278 2.416571 3.256162 15 H 3.460729 3.252046 2.418423 1.074296 2.119519 16 H 4.105938 3.411411 2.570149 1.073933 2.128495 6 7 8 9 10 6 C 0.000000 7 H 2.570149 0.000000 8 H 3.333249 2.426642 0.000000 9 H 2.106597 3.730662 3.129038 0.000000 10 H 1.073937 2.551441 3.717017 2.424609 0.000000 11 H 1.074278 2.972917 4.018477 3.048029 1.808476 12 H 2.418423 1.808554 3.047754 4.019253 2.982190 13 H 4.105585 4.247489 2.424609 3.717017 4.951330 14 H 3.474560 3.762962 3.048029 4.018477 4.449707 15 H 2.706846 4.437725 4.019253 3.047754 3.760815 16 H 3.376906 4.958348 3.730662 2.426642 4.247489 11 12 13 14 15 11 H 0.000000 12 H 2.192979 0.000000 13 H 4.449707 3.760815 0.000000 14 H 3.385068 2.561780 1.808476 0.000000 15 H 2.561780 3.359283 2.982190 2.192979 0.000000 16 H 3.762962 4.437725 2.551441 2.972917 1.808554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206275 1.067908 0.182178 2 6 0 0.002370 1.389624 -0.413949 3 6 0 -1.206275 1.070835 0.174621 4 6 0 -1.206275 -1.067908 0.182178 5 6 0 -0.002370 -1.389624 -0.413949 6 6 0 1.206275 -1.070835 0.174621 7 1 0 2.126190 1.274998 -0.331829 8 1 0 0.005911 1.564508 -1.476029 9 1 0 -0.005911 -1.564508 -1.476029 10 1 0 2.121265 -1.276382 -0.348716 11 1 0 1.285761 -1.100677 1.245539 12 1 0 1.275991 1.092264 1.253932 13 1 0 -2.121265 1.276382 -0.348716 14 1 0 -1.285761 1.100677 1.245539 15 1 0 -1.275991 -1.092264 1.253932 16 1 0 -2.126190 -1.274998 -0.331829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353551 3.7611859 2.3814150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.8624663529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602799235 A.U. after 8 cycles Convg = 0.3110D-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 0.000001350 0.000099460 -0.000115994 2 6 -0.000019823 -0.000198018 0.000154043 3 6 0.000028494 0.000116449 -0.000044885 4 6 0.000041538 -0.000113702 0.000093248 5 6 -0.000031581 0.000215088 -0.000126781 6 6 -0.000008903 -0.000122954 0.000034495 7 1 -0.000030242 -0.000007299 0.000047055 8 1 0.000024992 0.000103757 -0.000072665 9 1 0.000016798 -0.000117634 0.000050501 10 1 0.000003423 -0.000011862 -0.000064650 11 1 0.000009359 0.000040729 0.000034957 12 1 -0.000026508 -0.000026576 -0.000027772 13 1 0.000056438 -0.000008016 0.000032902 14 1 -0.000041992 -0.000029892 -0.000017650 15 1 0.000022262 0.000027985 0.000030023 16 1 -0.000045608 0.000032486 -0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215088 RMS 0.000074275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060065 RMS 0.000025869 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.29384 -0.03564 -0.02229 -0.00719 0.00446 Eigenvalues --- 0.00604 0.01647 0.01924 0.02083 0.02270 Eigenvalues --- 0.03024 0.03468 0.03952 0.03995 0.04816 Eigenvalues --- 0.05430 0.05882 0.06107 0.06640 0.08335 Eigenvalues --- 0.08447 0.09554 0.10629 0.12131 0.12708 Eigenvalues --- 0.15956 0.17463 0.24548 0.31733 0.32523 Eigenvalues --- 0.33019 0.33324 0.38106 0.38161 0.38422 Eigenvalues --- 0.38648 0.39165 0.39759 0.40092 0.44147 Eigenvalues --- 0.47104 0.594771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24985 -0.00497 -0.00192 -0.26394 -0.04771 R6 R7 R8 R9 R10 1 0.42085 -0.02741 0.01431 -0.24985 0.00192 R11 R12 R13 R14 R15 1 0.00497 0.26394 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42085 0.03118 -0.03472 -0.01187 0.08494 A5 A6 A7 A8 A9 1 -0.03100 -0.05453 -0.16521 0.11142 -0.03008 A10 A11 A12 A13 A14 1 -0.03019 0.10666 -0.03583 0.04632 -0.15834 A15 A16 A17 A18 A19 1 0.07701 0.03472 -0.03118 0.01187 -0.08494 A20 A21 A22 A23 A24 1 0.03100 0.05453 -0.11142 0.03008 0.03583 A25 A26 A27 A28 A29 1 -0.04632 -0.07701 0.15834 0.16521 0.03019 A30 D1 D2 D3 D4 1 -0.10666 0.03590 0.05044 0.00051 0.01506 D5 D6 D7 D8 D9 1 -0.08993 0.01047 -0.07178 -0.09964 0.00076 D10 D11 D12 D13 D14 1 -0.08149 -0.01876 -0.02074 -0.03531 0.02509 D15 D16 D17 D18 D19 1 0.02311 0.00855 0.00917 0.00719 -0.00738 D20 D21 D22 D23 D24 1 -0.14956 -0.16410 -0.00051 -0.01506 -0.03590 D25 D26 D27 D28 D29 1 -0.05044 -0.01047 0.07178 -0.00076 0.08149 D30 D31 D32 D33 D34 1 0.14956 0.16410 0.01876 -0.02509 -0.00917 D35 D36 D37 D38 D39 1 0.03531 -0.00855 0.00738 0.02074 -0.02311 D40 D41 D42 1 -0.00719 0.08993 0.09964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 0.24985 0.00000 -0.29384 2 R2 0.00224 -0.00497 0.00000 -0.03564 3 R3 0.00186 -0.00192 0.00000 -0.02229 4 R4 -0.00922 -0.26394 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00017 0.00446 6 R6 0.33392 0.42085 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00014 0.01647 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04886 -0.24985 -0.00002 0.02083 10 R10 -0.00186 0.00192 0.00000 0.02270 11 R11 -0.00224 0.00497 -0.00001 0.03024 12 R12 0.00922 0.26394 0.00000 0.03468 13 R13 0.00000 0.04771 0.00000 0.03952 14 R14 0.00209 0.02741 -0.00001 0.03995 15 R15 0.00200 -0.01431 0.00001 0.04816 16 R16 -0.33392 -0.42085 0.00001 0.05430 17 A1 -0.01519 0.03118 0.00000 0.05882 18 A2 -0.01534 -0.03472 -0.00001 0.06107 19 A3 -0.01176 -0.01187 0.00000 0.06640 20 A4 0.01364 0.08494 0.00000 0.08335 21 A5 -0.01235 -0.03100 0.00001 0.08447 22 A6 0.00242 -0.05453 0.00000 0.09554 23 A7 -0.08900 -0.16521 0.00000 0.10629 24 A8 -0.03306 0.11142 -0.00001 0.12131 25 A9 -0.06769 -0.03008 0.00000 0.12708 26 A10 -0.12073 -0.03019 0.00001 0.15956 27 A11 -0.08765 0.10666 0.00004 0.17463 28 A12 0.26197 -0.03583 0.00000 0.24548 29 A13 -0.03720 0.04632 0.00000 0.31733 30 A14 -0.02150 -0.15834 0.00000 0.32523 31 A15 -0.02311 0.07701 -0.00005 0.33019 32 A16 0.01534 0.03472 0.00000 0.33324 33 A17 0.01519 -0.03118 0.00000 0.38106 34 A18 0.01176 0.01187 0.00000 0.38161 35 A19 -0.01364 -0.08494 0.00000 0.38422 36 A20 0.01235 0.03100 -0.00001 0.38648 37 A21 -0.00242 0.05453 0.00000 0.39165 38 A22 0.03306 -0.11142 0.00000 0.39759 39 A23 0.06769 0.03008 0.00002 0.40092 40 A24 -0.26197 0.03583 0.00004 0.44147 41 A25 0.03720 -0.04632 0.00008 0.47104 42 A26 0.02311 -0.07701 0.00000 0.59477 43 A27 0.02150 0.15834 0.000001000.00000 44 A28 0.08900 0.16521 0.000001000.00000 45 A29 0.12073 0.03019 0.000001000.00000 46 A30 0.08765 -0.10666 0.000001000.00000 47 D1 0.09644 0.03590 0.000001000.00000 48 D2 0.08509 0.05044 0.000001000.00000 49 D3 0.00608 0.00051 0.000001000.00000 50 D4 -0.00527 0.01506 0.000001000.00000 51 D5 0.01484 -0.08993 0.000001000.00000 52 D6 0.24350 0.01047 0.000001000.00000 53 D7 -0.16500 -0.07178 0.000001000.00000 54 D8 0.02316 -0.09964 0.000001000.00000 55 D9 0.25182 0.00076 0.000001000.00000 56 D10 -0.15669 -0.08149 0.000001000.00000 57 D11 -0.00367 -0.01876 0.000001000.00000 58 D12 -0.00019 -0.02074 0.000001000.00000 59 D13 0.00415 -0.03531 0.000001000.00000 60 D14 -0.12705 0.02509 0.000001000.00000 61 D15 -0.12357 0.02311 0.000001000.00000 62 D16 -0.11923 0.00855 0.000001000.00000 63 D17 0.10712 0.00917 0.000001000.00000 64 D18 0.11060 0.00719 0.000001000.00000 65 D19 0.11494 -0.00738 0.000001000.00000 66 D20 -0.04873 -0.14956 0.000001000.00000 67 D21 -0.03738 -0.16410 0.000001000.00000 68 D22 -0.00608 -0.00051 0.000001000.00000 69 D23 0.00527 -0.01506 0.000001000.00000 70 D24 -0.09644 -0.03590 0.000001000.00000 71 D25 -0.08509 -0.05044 0.000001000.00000 72 D26 -0.24350 -0.01047 0.000001000.00000 73 D27 0.16500 0.07178 0.000001000.00000 74 D28 -0.25182 -0.00076 0.000001000.00000 75 D29 0.15669 0.08149 0.000001000.00000 76 D30 0.04873 0.14956 0.000001000.00000 77 D31 0.03738 0.16410 0.000001000.00000 78 D32 0.00367 0.01876 0.000001000.00000 79 D33 0.12705 -0.02509 0.000001000.00000 80 D34 -0.10712 -0.00917 0.000001000.00000 81 D35 -0.00415 0.03531 0.000001000.00000 82 D36 0.11923 -0.00855 0.000001000.00000 83 D37 -0.11494 0.00738 0.000001000.00000 84 D38 0.00019 0.02074 0.000001000.00000 85 D39 0.12357 -0.02311 0.000001000.00000 86 D40 -0.11060 -0.00719 0.000001000.00000 87 D41 -0.01484 0.08993 0.000001000.00000 88 D42 -0.02316 0.09964 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56441653D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054674 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00004 0.00000 0.00006 0.00006 2.61052 R2 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R3 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 R4 2.61088 0.00003 0.00000 0.00001 0.00001 2.61089 R5 2.03408 0.00000 0.00000 0.00000 0.00000 2.03408 R6 4.04166 0.00003 0.00000 0.00053 0.00053 4.04219 R7 2.02945 0.00002 0.00000 0.00008 0.00008 2.02952 R8 2.03009 -0.00002 0.00000 -0.00009 -0.00009 2.03000 R9 2.61046 0.00004 0.00000 0.00006 0.00006 2.61052 R10 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 R11 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R12 2.61088 0.00003 0.00000 0.00001 0.00001 2.61089 R13 2.03408 0.00000 0.00000 0.00000 0.00000 2.03408 R14 2.02945 0.00002 0.00000 0.00008 0.00008 2.02952 R15 2.03009 -0.00002 0.00000 -0.00009 -0.00009 2.03000 R16 4.04166 0.00003 0.00000 0.00053 0.00053 4.04219 A1 2.08871 0.00000 0.00000 -0.00003 -0.00003 2.08868 A2 2.07350 0.00001 0.00000 0.00023 0.00023 2.07373 A3 2.00152 0.00000 0.00000 0.00002 0.00002 2.00154 A4 2.12331 0.00004 0.00000 0.00041 0.00041 2.12372 A5 2.04966 -0.00002 0.00000 -0.00010 -0.00010 2.04957 A6 2.04958 -0.00001 0.00000 0.00004 0.00004 2.04962 A7 1.80518 -0.00001 0.00000 -0.00011 -0.00011 1.80507 A8 2.08699 0.00002 0.00000 0.00038 0.00038 2.08737 A9 2.07486 0.00000 0.00000 -0.00010 -0.00010 2.07476 A10 1.76513 0.00000 0.00000 -0.00005 -0.00005 1.76508 A11 1.59506 -0.00002 0.00000 -0.00046 -0.00046 1.59460 A12 2.00141 0.00000 0.00000 0.00001 0.00001 2.00142 A13 1.80428 -0.00001 0.00000 0.00000 0.00000 1.80428 A14 1.59700 -0.00003 0.00000 -0.00058 -0.00058 1.59641 A15 1.76312 0.00001 0.00000 0.00013 0.00013 1.76325 A16 2.07350 0.00001 0.00000 0.00023 0.00023 2.07373 A17 2.08871 0.00000 0.00000 -0.00003 -0.00003 2.08868 A18 2.00152 0.00000 0.00000 0.00002 0.00002 2.00154 A19 2.12331 0.00004 0.00000 0.00041 0.00041 2.12372 A20 2.04966 -0.00002 0.00000 -0.00010 -0.00010 2.04957 A21 2.04958 -0.00001 0.00000 0.00004 0.00004 2.04962 A22 2.08699 0.00002 0.00000 0.00038 0.00038 2.08737 A23 2.07486 0.00000 0.00000 -0.00010 -0.00010 2.07476 A24 2.00141 0.00000 0.00000 0.00001 0.00001 2.00142 A25 1.80428 -0.00001 0.00000 0.00000 0.00000 1.80428 A26 1.76312 0.00001 0.00000 0.00013 0.00013 1.76325 A27 1.59700 -0.00003 0.00000 -0.00058 -0.00058 1.59641 A28 1.80518 -0.00001 0.00000 -0.00011 -0.00011 1.80507 A29 1.76513 0.00000 0.00000 -0.00005 -0.00005 1.76508 A30 1.59506 -0.00002 0.00000 -0.00046 -0.00046 1.59460 D1 3.07437 0.00000 0.00000 -0.00017 -0.00017 3.07420 D2 0.30932 -0.00006 0.00000 -0.00122 -0.00122 0.30811 D3 -0.59944 0.00003 0.00000 0.00029 0.00029 -0.59914 D4 2.91870 -0.00003 0.00000 -0.00075 -0.00075 2.91795 D5 -1.12591 -0.00001 0.00000 -0.00010 -0.00010 -1.12601 D6 -3.06905 -0.00001 0.00000 -0.00014 -0.00014 -3.06919 D7 0.60576 -0.00004 0.00000 -0.00074 -0.00074 0.60502 D8 1.63915 0.00004 0.00000 0.00092 0.00092 1.64007 D9 -0.30399 0.00004 0.00000 0.00088 0.00088 -0.30311 D10 -2.91236 0.00001 0.00000 0.00028 0.00028 -2.91208 D11 -0.00811 0.00002 0.00000 0.00047 0.00047 -0.00764 D12 2.08817 0.00002 0.00000 0.00055 0.00055 2.08872 D13 -2.17904 0.00001 0.00000 0.00045 0.00045 -2.17859 D14 2.16212 0.00004 0.00000 0.00083 0.00083 2.16295 D15 -2.02478 0.00004 0.00000 0.00090 0.00090 -2.02388 D16 -0.00880 0.00003 0.00000 0.00080 0.00080 -0.00800 D17 -2.10540 0.00003 0.00000 0.00073 0.00073 -2.10468 D18 -0.00912 0.00003 0.00000 0.00080 0.00080 -0.00832 D19 2.00686 0.00002 0.00000 0.00070 0.00070 2.00756 D20 1.13355 -0.00001 0.00000 -0.00032 -0.00032 1.13323 D21 -1.63150 -0.00006 0.00000 -0.00137 -0.00137 -1.63286 D22 -0.59944 0.00003 0.00000 0.00030 0.00029 -0.59914 D23 2.91870 -0.00003 0.00000 -0.00075 -0.00075 2.91795 D24 3.07437 0.00000 0.00000 -0.00017 -0.00017 3.07420 D25 0.30932 -0.00006 0.00000 -0.00122 -0.00122 0.30811 D26 -3.06905 -0.00001 0.00000 -0.00014 -0.00014 -3.06919 D27 0.60576 -0.00004 0.00000 -0.00074 -0.00074 0.60502 D28 -0.30399 0.00004 0.00000 0.00088 0.00088 -0.30311 D29 -2.91236 0.00001 0.00000 0.00028 0.00028 -2.91208 D30 1.13355 -0.00001 0.00000 -0.00032 -0.00032 1.13323 D31 -1.63150 -0.00006 0.00000 -0.00137 -0.00137 -1.63286 D32 -0.00811 0.00002 0.00000 0.00047 0.00047 -0.00764 D33 2.16212 0.00004 0.00000 0.00083 0.00083 2.16295 D34 -2.10540 0.00003 0.00000 0.00073 0.00073 -2.10468 D35 -2.17904 0.00001 0.00000 0.00045 0.00045 -2.17859 D36 -0.00880 0.00003 0.00000 0.00080 0.00080 -0.00800 D37 2.00686 0.00002 0.00000 0.00070 0.00070 2.00756 D38 2.08817 0.00002 0.00000 0.00055 0.00055 2.08872 D39 -2.02478 0.00004 0.00000 0.00090 0.00090 -2.02388 D40 -0.00912 0.00003 0.00000 0.00080 0.00080 -0.00832 D41 -1.12591 -0.00001 0.00000 -0.00010 -0.00010 -1.12601 D42 1.63915 0.00004 0.00000 0.00092 0.00092 1.64007 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-9.814034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088160 -0.511244 0.178782 2 6 0 0.062922 0.343832 1.253195 3 6 0 1.173977 0.290085 2.072675 4 6 0 1.025454 -1.639075 2.984683 5 6 0 -0.135558 -2.158788 2.445892 6 6 0 -0.248749 -2.436397 1.097189 7 1 0 -0.992565 -0.483523 -0.399667 8 1 0 -0.826358 0.800121 1.652683 9 1 0 -1.046677 -2.017226 3.001257 10 1 0 -1.187895 -2.776655 0.702654 11 1 0 0.615368 -2.790246 0.566093 12 1 0 0.785158 -0.814556 -0.368402 13 1 0 1.226463 0.924773 2.937456 14 1 0 2.125523 0.041015 1.640822 15 1 0 1.969166 -1.939136 2.568193 16 1 0 1.057697 -1.377181 4.025688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381428 0.000000 3 C 2.412871 1.381622 0.000000 4 C 3.222610 2.802934 2.139036 0.000000 5 C 2.802934 2.779393 2.801990 1.381428 0.000000 6 C 2.139036 2.801990 3.226364 2.412871 1.381622 7 H 1.073927 2.128502 3.377106 4.106278 3.411478 8 H 2.106418 1.076387 2.106625 3.339627 3.140307 9 H 3.339627 3.140307 3.334254 2.106418 1.076387 10 H 2.572149 3.406623 4.106129 3.376486 2.127923 11 H 2.416364 3.255726 3.474230 2.709787 2.120442 12 H 1.074287 2.119685 2.707446 3.461322 3.251912 13 H 3.376486 2.127923 1.073978 2.572149 3.406623 14 H 2.709787 2.120442 1.074231 2.416364 3.255726 15 H 3.461322 3.251912 2.418117 1.074287 2.119685 16 H 4.106278 3.411478 2.570517 1.073927 2.128502 6 7 8 9 10 6 C 0.000000 7 H 2.570517 0.000000 8 H 3.334254 2.426418 0.000000 9 H 2.106625 3.731147 3.131235 0.000000 10 H 1.073978 2.551808 3.718412 2.424924 0.000000 11 H 1.074231 2.973065 4.018705 3.047947 1.808478 12 H 2.418117 1.808552 3.047778 4.019532 2.981600 13 H 4.106129 4.247796 2.424924 3.718412 4.952175 14 H 3.474230 3.763138 3.047947 4.018705 4.449513 15 H 2.707446 4.438339 4.019532 3.047778 3.761477 16 H 3.377106 4.958424 3.731147 2.426418 4.247796 11 12 13 14 15 11 H 0.000000 12 H 2.192136 0.000000 13 H 4.449513 3.761477 0.000000 14 H 3.384029 2.562335 1.808478 0.000000 15 H 2.562335 3.360080 2.981600 2.192136 0.000000 16 H 3.763138 4.438339 2.551808 2.973065 1.808552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206430 1.068097 0.181884 2 6 0 0.002233 1.389695 -0.413792 3 6 0 -1.206430 1.070927 0.174767 4 6 0 -1.206430 -1.068097 0.181884 5 6 0 -0.002233 -1.389695 -0.413792 6 6 0 1.206430 -1.070927 0.174767 7 1 0 2.126100 1.275221 -0.332534 8 1 0 0.005641 1.565608 -1.475701 9 1 0 -0.005641 -1.565608 -1.475701 10 1 0 2.121666 -1.276535 -0.348202 11 1 0 1.285610 -1.100055 1.245680 12 1 0 1.276700 1.092049 1.253603 13 1 0 -2.121666 1.276535 -0.348202 14 1 0 -1.285610 1.100055 1.245680 15 1 0 -1.276700 -1.092049 1.253603 16 1 0 -2.126100 -1.275221 -0.332534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346909 3.7607056 2.3808791 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.8496872131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602800095 A.U. after 7 cycles Convg = 0.3656D-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 0.000043637 0.000084924 -0.000045413 2 6 -0.000033430 -0.000106597 0.000119516 3 6 -0.000002529 0.000052619 -0.000064803 4 6 0.000013166 -0.000103786 0.000015288 5 6 -0.000054844 0.000135910 -0.000072699 6 6 0.000023177 -0.000059476 0.000053852 7 1 -0.000029297 0.000002217 0.000045042 8 1 0.000016807 0.000069064 -0.000043921 9 1 0.000007866 -0.000077257 0.000030836 10 1 0.000027544 -0.000004153 -0.000015504 11 1 0.000027200 0.000009541 0.000020123 12 1 -0.000020341 0.000000470 -0.000026920 13 1 0.000025844 -0.000013575 -0.000012811 14 1 -0.000007999 -0.000015917 -0.000030306 15 1 0.000011402 0.000002499 0.000031661 16 1 -0.000048202 0.000023518 -0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135910 RMS 0.000049237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045415 RMS 0.000019625 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.29384 -0.03565 -0.02229 -0.00720 0.00339 Eigenvalues --- 0.00604 0.01639 0.01924 0.02105 0.02270 Eigenvalues --- 0.03036 0.03467 0.03951 0.04082 0.05107 Eigenvalues --- 0.05430 0.05882 0.06155 0.06652 0.08335 Eigenvalues --- 0.08473 0.09558 0.10611 0.12157 0.12708 Eigenvalues --- 0.15977 0.17520 0.24549 0.31733 0.32526 Eigenvalues --- 0.33081 0.33325 0.38106 0.38162 0.38422 Eigenvalues --- 0.38649 0.39164 0.39759 0.40110 0.44286 Eigenvalues --- 0.47245 0.594361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24987 -0.00497 -0.00191 -0.26392 -0.04771 R6 R7 R8 R9 R10 1 0.42086 -0.02741 0.01431 -0.24987 0.00191 R11 R12 R13 R14 R15 1 0.00497 0.26392 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42086 0.03120 -0.03472 -0.01188 0.08492 A5 A6 A7 A8 A9 1 -0.03099 -0.05453 -0.16520 0.11140 -0.03014 A10 A11 A12 A13 A14 1 -0.03012 0.10667 -0.03583 0.04630 -0.15833 A15 A16 A17 A18 A19 1 0.07703 0.03472 -0.03120 0.01188 -0.08492 A20 A21 A22 A23 A24 1 0.03099 0.05453 -0.11140 0.03014 0.03583 A25 A26 A27 A28 A29 1 -0.04630 -0.07703 0.15833 0.16520 0.03012 A30 D1 D2 D3 D4 1 -0.10667 0.03591 0.05045 0.00052 0.01505 D5 D6 D7 D8 D9 1 -0.08995 0.01044 -0.07175 -0.09966 0.00073 D10 D11 D12 D13 D14 1 -0.08146 -0.01877 -0.02073 -0.03531 0.02508 D15 D16 D17 D18 D19 1 0.02312 0.00854 0.00915 0.00719 -0.00739 D20 D21 D22 D23 D24 1 -0.14957 -0.16410 -0.00052 -0.01505 -0.03591 D25 D26 D27 D28 D29 1 -0.05045 -0.01044 0.07175 -0.00073 0.08146 D30 D31 D32 D33 D34 1 0.14957 0.16410 0.01877 -0.02508 -0.00915 D35 D36 D37 D38 D39 1 0.03531 -0.00854 0.00739 0.02073 -0.02312 D40 D41 D42 1 -0.00719 0.08995 0.09966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 0.24987 0.00000 -0.29384 2 R2 0.00224 -0.00497 0.00000 -0.03565 3 R3 0.00186 -0.00191 0.00000 -0.02229 4 R4 -0.00924 -0.26392 0.00000 -0.00720 5 R5 0.00000 -0.04771 -0.00012 0.00339 6 R6 0.33389 0.42086 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00010 0.01639 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04886 -0.24987 0.00000 0.02105 10 R10 -0.00186 0.00191 0.00000 0.02270 11 R11 -0.00224 0.00497 0.00000 0.03036 12 R12 0.00924 0.26392 0.00000 0.03467 13 R13 0.00000 0.04771 0.00000 0.03951 14 R14 0.00209 0.02741 -0.00001 0.04082 15 R15 0.00200 -0.01431 -0.00001 0.05107 16 R16 -0.33389 -0.42086 0.00001 0.05430 17 A1 -0.01519 0.03120 0.00000 0.05882 18 A2 -0.01532 -0.03472 0.00001 0.06155 19 A3 -0.01174 -0.01188 0.00001 0.06652 20 A4 0.01360 0.08492 0.00000 0.08335 21 A5 -0.01234 -0.03099 0.00000 0.08473 22 A6 0.00243 -0.05453 0.00000 0.09558 23 A7 -0.08897 -0.16520 -0.00001 0.10611 24 A8 -0.03307 0.11140 0.00000 0.12157 25 A9 -0.06774 -0.03014 0.00000 0.12708 26 A10 -0.12076 -0.03012 0.00000 0.15977 27 A11 -0.08770 0.10667 -0.00003 0.17520 28 A12 0.26189 -0.03583 0.00000 0.24549 29 A13 -0.03722 0.04630 0.00000 0.31733 30 A14 -0.02150 -0.15833 -0.00002 0.32526 31 A15 -0.02310 0.07703 0.00003 0.33081 32 A16 0.01532 0.03472 0.00000 0.33325 33 A17 0.01519 -0.03120 0.00000 0.38106 34 A18 0.01174 0.01188 0.00000 0.38162 35 A19 -0.01360 -0.08492 0.00000 0.38422 36 A20 0.01234 0.03099 0.00000 0.38649 37 A21 -0.00243 0.05453 0.00000 0.39164 38 A22 0.03307 -0.11140 0.00000 0.39759 39 A23 0.06774 0.03014 -0.00003 0.40110 40 A24 -0.26189 0.03583 -0.00002 0.44286 41 A25 0.03722 -0.04630 -0.00007 0.47245 42 A26 0.02310 -0.07703 0.00002 0.59436 43 A27 0.02150 0.15833 0.000001000.00000 44 A28 0.08897 0.16520 0.000001000.00000 45 A29 0.12076 0.03012 0.000001000.00000 46 A30 0.08770 -0.10667 0.000001000.00000 47 D1 0.09644 0.03591 0.000001000.00000 48 D2 0.08510 0.05045 0.000001000.00000 49 D3 0.00606 0.00052 0.000001000.00000 50 D4 -0.00527 0.01505 0.000001000.00000 51 D5 0.01480 -0.08995 0.000001000.00000 52 D6 0.24357 0.01044 0.000001000.00000 53 D7 -0.16501 -0.07175 0.000001000.00000 54 D8 0.02312 -0.09966 0.000001000.00000 55 D9 0.25188 0.00073 0.000001000.00000 56 D10 -0.15669 -0.08146 0.000001000.00000 57 D11 -0.00366 -0.01877 0.000001000.00000 58 D12 -0.00017 -0.02073 0.000001000.00000 59 D13 0.00418 -0.03531 0.000001000.00000 60 D14 -0.12705 0.02508 0.000001000.00000 61 D15 -0.12356 0.02312 0.000001000.00000 62 D16 -0.11922 0.00854 0.000001000.00000 63 D17 0.10709 0.00915 0.000001000.00000 64 D18 0.11058 0.00719 0.000001000.00000 65 D19 0.11492 -0.00739 0.000001000.00000 66 D20 -0.04873 -0.14957 0.000001000.00000 67 D21 -0.03739 -0.16410 0.000001000.00000 68 D22 -0.00606 -0.00052 0.000001000.00000 69 D23 0.00527 -0.01505 0.000001000.00000 70 D24 -0.09644 -0.03591 0.000001000.00000 71 D25 -0.08510 -0.05045 0.000001000.00000 72 D26 -0.24357 -0.01044 0.000001000.00000 73 D27 0.16501 0.07175 0.000001000.00000 74 D28 -0.25188 -0.00073 0.000001000.00000 75 D29 0.15669 0.08146 0.000001000.00000 76 D30 0.04873 0.14957 0.000001000.00000 77 D31 0.03739 0.16410 0.000001000.00000 78 D32 0.00366 0.01877 0.000001000.00000 79 D33 0.12705 -0.02508 0.000001000.00000 80 D34 -0.10709 -0.00915 0.000001000.00000 81 D35 -0.00418 0.03531 0.000001000.00000 82 D36 0.11922 -0.00854 0.000001000.00000 83 D37 -0.11492 0.00739 0.000001000.00000 84 D38 0.00017 0.02073 0.000001000.00000 85 D39 0.12356 -0.02312 0.000001000.00000 86 D40 -0.11058 -0.00719 0.000001000.00000 87 D41 -0.01480 0.08995 0.000001000.00000 88 D42 -0.02312 0.09966 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56450777D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048715 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00003 0.00000 -0.00008 -0.00008 2.61044 R2 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R3 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 R4 2.61089 -0.00004 0.00000 -0.00015 -0.00015 2.61074 R5 2.03408 0.00000 0.00000 -0.00006 -0.00006 2.03402 R6 4.04219 0.00005 0.00000 0.00092 0.00093 4.04312 R7 2.02952 -0.00002 0.00000 -0.00006 -0.00006 2.02946 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R9 2.61052 -0.00003 0.00000 -0.00008 -0.00008 2.61044 R10 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 R11 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R12 2.61089 -0.00004 0.00000 -0.00015 -0.00015 2.61074 R13 2.03408 0.00000 0.00000 -0.00006 -0.00006 2.03402 R14 2.02952 -0.00002 0.00000 -0.00006 -0.00006 2.02946 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R16 4.04219 0.00005 0.00000 0.00093 0.00093 4.04312 A1 2.08868 0.00000 0.00000 -0.00002 -0.00002 2.08866 A2 2.07373 0.00000 0.00000 -0.00005 -0.00005 2.07369 A3 2.00154 0.00001 0.00000 0.00009 0.00009 2.00162 A4 2.12372 -0.00003 0.00000 -0.00005 -0.00005 2.12367 A5 2.04957 0.00002 0.00000 0.00015 0.00015 2.04972 A6 2.04962 0.00002 0.00000 0.00013 0.00013 2.04975 A7 1.80507 0.00000 0.00000 0.00003 0.00003 1.80510 A8 2.08737 -0.00001 0.00000 -0.00003 -0.00003 2.08735 A9 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A10 1.76508 -0.00001 0.00000 0.00005 0.00005 1.76513 A11 1.59460 0.00000 0.00000 -0.00002 -0.00002 1.59458 A12 2.00142 0.00000 0.00000 0.00000 0.00000 2.00141 A13 1.80428 0.00000 0.00000 0.00000 0.00000 1.80428 A14 1.59641 -0.00001 0.00000 -0.00018 -0.00017 1.59624 A15 1.76325 0.00000 0.00000 0.00014 0.00014 1.76340 A16 2.07373 0.00000 0.00000 -0.00005 -0.00005 2.07369 A17 2.08868 0.00000 0.00000 -0.00002 -0.00002 2.08866 A18 2.00154 0.00001 0.00000 0.00009 0.00009 2.00162 A19 2.12372 -0.00003 0.00000 -0.00006 -0.00005 2.12367 A20 2.04957 0.00002 0.00000 0.00015 0.00015 2.04972 A21 2.04962 0.00002 0.00000 0.00013 0.00013 2.04975 A22 2.08737 -0.00001 0.00000 -0.00003 -0.00003 2.08735 A23 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A24 2.00142 0.00000 0.00000 -0.00001 0.00000 2.00141 A25 1.80428 0.00000 0.00000 0.00000 0.00000 1.80428 A26 1.76325 0.00000 0.00000 0.00014 0.00014 1.76340 A27 1.59641 -0.00001 0.00000 -0.00017 -0.00017 1.59624 A28 1.80507 0.00000 0.00000 0.00003 0.00003 1.80510 A29 1.76508 -0.00001 0.00000 0.00005 0.00005 1.76513 A30 1.59460 0.00000 0.00000 -0.00002 -0.00002 1.59458 D1 3.07420 0.00000 0.00000 -0.00012 -0.00012 3.07408 D2 0.30811 -0.00004 0.00000 -0.00081 -0.00081 0.30730 D3 -0.59914 0.00000 0.00000 -0.00007 -0.00007 -0.59921 D4 2.91795 -0.00003 0.00000 -0.00075 -0.00075 2.91720 D5 -1.12601 -0.00002 0.00000 -0.00030 -0.00030 -1.12631 D6 -3.06919 -0.00002 0.00000 -0.00037 -0.00037 -3.06957 D7 0.60502 -0.00002 0.00000 -0.00031 -0.00031 0.60471 D8 1.64007 0.00001 0.00000 0.00039 0.00039 1.64046 D9 -0.30311 0.00002 0.00000 0.00031 0.00031 -0.30279 D10 -2.91208 0.00002 0.00000 0.00038 0.00038 -2.91170 D11 -0.00764 0.00003 0.00000 0.00060 0.00060 -0.00705 D12 2.08872 0.00002 0.00000 0.00049 0.00050 2.08921 D13 -2.17859 0.00003 0.00000 0.00056 0.00056 -2.17803 D14 2.16295 0.00002 0.00000 0.00060 0.00060 2.16355 D15 -2.02388 0.00002 0.00000 0.00050 0.00050 -2.02338 D16 -0.00800 0.00002 0.00000 0.00056 0.00056 -0.00743 D17 -2.10468 0.00002 0.00000 0.00060 0.00060 -2.10408 D18 -0.00832 0.00002 0.00000 0.00050 0.00050 -0.00782 D19 2.00756 0.00002 0.00000 0.00056 0.00056 2.00812 D20 1.13323 0.00000 0.00000 -0.00029 -0.00029 1.13294 D21 -1.63286 -0.00004 0.00000 -0.00097 -0.00097 -1.63384 D22 -0.59914 0.00000 0.00000 -0.00007 -0.00007 -0.59921 D23 2.91795 -0.00003 0.00000 -0.00075 -0.00075 2.91720 D24 3.07420 0.00000 0.00000 -0.00012 -0.00012 3.07408 D25 0.30811 -0.00004 0.00000 -0.00081 -0.00081 0.30730 D26 -3.06919 -0.00002 0.00000 -0.00037 -0.00037 -3.06957 D27 0.60502 -0.00002 0.00000 -0.00030 -0.00031 0.60471 D28 -0.30311 0.00002 0.00000 0.00031 0.00031 -0.30279 D29 -2.91208 0.00002 0.00000 0.00038 0.00038 -2.91170 D30 1.13323 0.00000 0.00000 -0.00029 -0.00029 1.13294 D31 -1.63286 -0.00004 0.00000 -0.00097 -0.00097 -1.63384 D32 -0.00764 0.00003 0.00000 0.00060 0.00060 -0.00705 D33 2.16295 0.00002 0.00000 0.00060 0.00060 2.16355 D34 -2.10468 0.00002 0.00000 0.00060 0.00060 -2.10408 D35 -2.17859 0.00003 0.00000 0.00056 0.00056 -2.17803 D36 -0.00800 0.00002 0.00000 0.00057 0.00056 -0.00743 D37 2.00756 0.00002 0.00000 0.00056 0.00056 2.00812 D38 2.08872 0.00002 0.00000 0.00050 0.00050 2.08921 D39 -2.02388 0.00002 0.00000 0.00050 0.00050 -2.02338 D40 -0.00832 0.00002 0.00000 0.00050 0.00050 -0.00782 D41 -1.12601 -0.00002 0.00000 -0.00030 -0.00030 -1.12631 D42 1.64007 0.00001 0.00000 0.00039 0.00039 1.64046 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.389823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088407 -0.510894 0.178769 2 6 0 0.062947 0.344090 1.253162 3 6 0 1.174103 0.290133 2.072358 4 6 0 1.025188 -1.639255 2.984967 5 6 0 -0.135645 -2.159026 2.445958 6 6 0 -0.248476 -2.436578 1.097294 7 1 0 -0.992967 -0.483112 -0.399439 8 1 0 -0.826028 0.801019 1.652512 9 1 0 -1.046831 -2.018183 3.001335 10 1 0 -1.187384 -2.777216 0.702614 11 1 0 0.615882 -2.790069 0.566332 12 1 0 0.784798 -0.814192 -0.368582 13 1 0 1.226984 0.924991 2.936948 14 1 0 2.125480 0.040682 1.640333 15 1 0 1.968972 -1.939316 2.568667 16 1 0 1.057151 -1.377278 4.025962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412728 1.381543 0.000000 4 C 3.223049 2.803340 2.139526 0.000000 5 C 2.803340 2.779890 2.802391 1.381386 0.000000 6 C 2.139526 2.802391 3.226366 2.412728 1.381543 7 H 1.073929 2.128452 3.376963 4.106558 3.411740 8 H 2.106447 1.076356 2.106608 3.340266 3.141345 9 H 3.340266 3.141345 3.335247 2.106447 1.076356 10 H 2.572622 3.407196 4.106270 3.376325 2.127807 11 H 2.416789 3.255830 3.473812 2.709558 2.120377 12 H 1.074277 2.119609 2.707265 3.461909 3.252296 13 H 3.376325 2.127807 1.073944 2.572622 3.407196 14 H 2.709558 2.120377 1.074239 2.416789 3.255830 15 H 3.461909 3.252296 2.418385 1.074277 2.119609 16 H 4.106558 3.411740 2.571091 1.073929 2.128452 6 7 8 9 10 6 C 0.000000 7 H 2.571091 0.000000 8 H 3.335247 2.426389 0.000000 9 H 2.106608 3.731569 3.133046 0.000000 10 H 1.073944 2.552496 3.719766 2.424872 0.000000 11 H 1.074239 2.973745 4.019304 3.047894 1.808454 12 H 2.418385 1.808594 3.047702 4.020050 2.981683 13 H 4.106270 4.247636 2.424872 3.719766 4.952551 14 H 3.473812 3.762943 3.047894 4.019304 4.449150 15 H 2.707265 4.438836 4.020050 3.047702 3.761225 16 H 3.376963 4.958497 3.731569 2.426389 4.247636 11 12 13 14 15 11 H 0.000000 12 H 2.192417 0.000000 13 H 4.449150 3.761225 0.000000 14 H 3.383122 2.562026 1.808454 0.000000 15 H 2.562026 3.360894 2.981683 2.192417 0.000000 16 H 3.762943 4.438836 2.552496 2.973745 1.808594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206359 1.068508 0.181604 2 6 0 0.002036 1.389944 -0.413806 3 6 0 -1.206359 1.071008 0.175025 4 6 0 -1.206359 -1.068508 0.181604 5 6 0 -0.002036 -1.389944 -0.413806 6 6 0 1.206359 -1.071008 0.175025 7 1 0 2.125883 1.275654 -0.333070 8 1 0 0.005165 1.566514 -1.475575 9 1 0 -0.005165 -1.566514 -1.475575 10 1 0 2.121728 -1.276797 -0.347570 11 1 0 1.285192 -1.099846 1.245979 12 1 0 1.276814 1.092542 1.253298 13 1 0 -2.121728 1.276797 -0.347570 14 1 0 -1.285192 1.099846 1.245979 15 1 0 -1.276814 -1.092542 1.253298 16 1 0 -2.125883 -1.275654 -0.333070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351833 3.7592676 2.3804169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.8395130872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602800562 A.U. after 7 cycles Convg = 0.9260D-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 0.000025307 0.000043777 -0.000061230 2 6 -0.000050823 -0.000113414 0.000100796 3 6 0.000049275 0.000048446 -0.000024844 4 6 0.000036846 -0.000064415 0.000028267 5 6 -0.000044927 0.000145209 -0.000050015 6 6 0.000017362 -0.000070574 -0.000010498 7 1 -0.000023282 -0.000004550 0.000039122 8 1 -0.000006031 0.000050830 -0.000021527 9 1 -0.000010487 -0.000045345 0.000030287 10 1 0.000005027 -0.000003557 -0.000036699 11 1 0.000023936 0.000028882 0.000015202 12 1 -0.000023076 -0.000020472 -0.000028936 13 1 0.000031869 -0.000008695 0.000017130 14 1 -0.000014906 -0.000031880 -0.000019991 15 1 0.000021738 0.000020916 0.000029646 16 1 -0.000037830 0.000024843 -0.000006711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145209 RMS 0.000044390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034838 RMS 0.000016980 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.29385 -0.03564 -0.02229 -0.00719 0.00220 Eigenvalues --- 0.00604 0.01634 0.01924 0.02094 0.02270 Eigenvalues --- 0.03036 0.03467 0.03951 0.04069 0.05293 Eigenvalues --- 0.05476 0.05882 0.06159 0.06734 0.08335 Eigenvalues --- 0.08506 0.09560 0.10601 0.12187 0.12707 Eigenvalues --- 0.15992 0.17735 0.24550 0.31733 0.32511 Eigenvalues --- 0.33088 0.33325 0.38106 0.38163 0.38422 Eigenvalues --- 0.38649 0.39165 0.39759 0.40124 0.44382 Eigenvalues --- 0.47314 0.594471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24986 -0.00497 -0.00191 -0.26392 -0.04771 R6 R7 R8 R9 R10 1 0.42086 -0.02741 0.01431 -0.24986 0.00191 R11 R12 R13 R14 R15 1 0.00497 0.26392 0.04771 0.02741 -0.01431 R16 A1 A2 A3 A4 1 -0.42086 0.03121 -0.03472 -0.01189 0.08489 A5 A6 A7 A8 A9 1 -0.03098 -0.05452 -0.16520 0.11141 -0.03014 A10 A11 A12 A13 A14 1 -0.03011 0.10666 -0.03583 0.04630 -0.15834 A15 A16 A17 A18 A19 1 0.07704 0.03472 -0.03121 0.01189 -0.08489 A20 A21 A22 A23 A24 1 0.03098 0.05452 -0.11141 0.03014 0.03583 A25 A26 A27 A28 A29 1 -0.04630 -0.07704 0.15834 0.16520 0.03011 A30 D1 D2 D3 D4 1 -0.10666 0.03592 0.05045 0.00052 0.01505 D5 D6 D7 D8 D9 1 -0.08993 0.01045 -0.07175 -0.09965 0.00073 D10 D11 D12 D13 D14 1 -0.08147 -0.01878 -0.02073 -0.03532 0.02508 D15 D16 D17 D18 D19 1 0.02312 0.00853 0.00915 0.00720 -0.00740 D20 D21 D22 D23 D24 1 -0.14958 -0.16412 -0.00052 -0.01505 -0.03592 D25 D26 D27 D28 D29 1 -0.05045 -0.01045 0.07175 -0.00073 0.08147 D30 D31 D32 D33 D34 1 0.14958 0.16412 0.01878 -0.02508 -0.00915 D35 D36 D37 D38 D39 1 0.03532 -0.00853 0.00740 0.02073 -0.02312 D40 D41 D42 1 -0.00720 0.08993 0.09965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04886 0.24986 0.00000 -0.29385 2 R2 0.00224 -0.00497 0.00000 -0.03564 3 R3 0.00186 -0.00191 0.00000 -0.02229 4 R4 -0.00925 -0.26392 0.00000 -0.00719 5 R5 0.00000 -0.04771 -0.00010 0.00220 6 R6 0.33388 0.42086 0.00000 0.00604 7 R7 -0.00209 -0.02741 0.00007 0.01634 8 R8 -0.00200 0.01431 0.00000 0.01924 9 R9 -0.04886 -0.24986 0.00000 0.02094 10 R10 -0.00186 0.00191 0.00000 0.02270 11 R11 -0.00224 0.00497 0.00000 0.03036 12 R12 0.00925 0.26392 0.00000 0.03467 13 R13 0.00000 0.04771 0.00000 0.03951 14 R14 0.00209 0.02741 0.00000 0.04069 15 R15 0.00200 -0.01431 0.00001 0.05293 16 R16 -0.33388 -0.42086 -0.00001 0.05476 17 A1 -0.01519 0.03121 0.00000 0.05882 18 A2 -0.01532 -0.03472 -0.00001 0.06159 19 A3 -0.01174 -0.01189 -0.00001 0.06734 20 A4 0.01357 0.08489 0.00000 0.08335 21 A5 -0.01233 -0.03098 0.00000 0.08506 22 A6 0.00245 -0.05452 0.00000 0.09560 23 A7 -0.08897 -0.16520 0.00001 0.10601 24 A8 -0.03306 0.11141 0.00000 0.12187 25 A9 -0.06774 -0.03014 0.00000 0.12707 26 A10 -0.12076 -0.03011 0.00000 0.15992 27 A11 -0.08769 0.10666 0.00004 0.17735 28 A12 0.26190 -0.03583 0.00000 0.24550 29 A13 -0.03722 0.04630 0.00000 0.31733 30 A14 -0.02151 -0.15834 -0.00002 0.32511 31 A15 -0.02308 0.07704 0.00000 0.33088 32 A16 0.01532 0.03472 0.00000 0.33325 33 A17 0.01519 -0.03121 0.00000 0.38106 34 A18 0.01174 0.01189 0.00000 0.38163 35 A19 -0.01357 -0.08489 0.00000 0.38422 36 A20 0.01233 0.03098 0.00000 0.38649 37 A21 -0.00245 0.05452 0.00000 0.39165 38 A22 0.03306 -0.11141 0.00000 0.39759 39 A23 0.06774 0.03014 0.00002 0.40124 40 A24 -0.26190 0.03583 -0.00001 0.44382 41 A25 0.03722 -0.04630 0.00004 0.47314 42 A26 0.02308 -0.07704 0.00009 0.59447 43 A27 0.02151 0.15834 0.000001000.00000 44 A28 0.08897 0.16520 0.000001000.00000 45 A29 0.12076 0.03011 0.000001000.00000 46 A30 0.08769 -0.10666 0.000001000.00000 47 D1 0.09645 0.03592 0.000001000.00000 48 D2 0.08511 0.05045 0.000001000.00000 49 D3 0.00607 0.00052 0.000001000.00000 50 D4 -0.00527 0.01505 0.000001000.00000 51 D5 0.01481 -0.08993 0.000001000.00000 52 D6 0.24356 0.01045 0.000001000.00000 53 D7 -0.16501 -0.07175 0.000001000.00000 54 D8 0.02312 -0.09965 0.000001000.00000 55 D9 0.25188 0.00073 0.000001000.00000 56 D10 -0.15669 -0.08147 0.000001000.00000 57 D11 -0.00367 -0.01878 0.000001000.00000 58 D12 -0.00017 -0.02073 0.000001000.00000 59 D13 0.00417 -0.03532 0.000001000.00000 60 D14 -0.12706 0.02508 0.000001000.00000 61 D15 -0.12356 0.02312 0.000001000.00000 62 D16 -0.11922 0.00853 0.000001000.00000 63 D17 0.10708 0.00915 0.000001000.00000 64 D18 0.11059 0.00720 0.000001000.00000 65 D19 0.11493 -0.00740 0.000001000.00000 66 D20 -0.04874 -0.14958 0.000001000.00000 67 D21 -0.03740 -0.16412 0.000001000.00000 68 D22 -0.00607 -0.00052 0.000001000.00000 69 D23 0.00527 -0.01505 0.000001000.00000 70 D24 -0.09645 -0.03592 0.000001000.00000 71 D25 -0.08511 -0.05045 0.000001000.00000 72 D26 -0.24356 -0.01045 0.000001000.00000 73 D27 0.16501 0.07175 0.000001000.00000 74 D28 -0.25188 -0.00073 0.000001000.00000 75 D29 0.15669 0.08147 0.000001000.00000 76 D30 0.04874 0.14958 0.000001000.00000 77 D31 0.03740 0.16412 0.000001000.00000 78 D32 0.00367 0.01878 0.000001000.00000 79 D33 0.12706 -0.02508 0.000001000.00000 80 D34 -0.10708 -0.00915 0.000001000.00000 81 D35 -0.00417 0.03532 0.000001000.00000 82 D36 0.11922 -0.00853 0.000001000.00000 83 D37 -0.11493 0.00740 0.000001000.00000 84 D38 0.00017 0.02073 0.000001000.00000 85 D39 0.12356 -0.02312 0.000001000.00000 86 D40 -0.11059 -0.00720 0.000001000.00000 87 D41 -0.01481 0.08993 0.000001000.00000 88 D42 -0.02312 0.09965 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-3.56448905D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033311 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00002 0.00000 0.00002 0.00002 2.61046 R2 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R3 2.03009 0.00000 0.00000 -0.00001 -0.00001 2.03008 R4 2.61074 0.00003 0.00000 0.00006 0.00006 2.61080 R5 2.03402 0.00002 0.00000 0.00000 0.00000 2.03402 R6 4.04312 -0.00002 0.00000 0.00010 0.00010 4.04322 R7 2.02946 0.00001 0.00000 0.00002 0.00002 2.02948 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.61044 0.00002 0.00000 0.00001 0.00002 2.61046 R10 2.03009 0.00000 0.00000 -0.00001 -0.00001 2.03008 R11 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R12 2.61074 0.00003 0.00000 0.00006 0.00006 2.61080 R13 2.03402 0.00002 0.00000 0.00000 0.00000 2.03402 R14 2.02946 0.00001 0.00000 0.00002 0.00002 2.02948 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 4.04312 -0.00002 0.00000 0.00010 0.00010 4.04322 A1 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08865 A2 2.07369 0.00001 0.00000 0.00018 0.00018 2.07386 A3 2.00162 0.00000 0.00000 -0.00001 -0.00001 2.00161 A4 2.12367 0.00001 0.00000 0.00021 0.00021 2.12388 A5 2.04972 0.00000 0.00000 -0.00002 -0.00002 2.04970 A6 2.04975 0.00000 0.00000 -0.00001 -0.00001 2.04973 A7 1.80510 -0.00002 0.00000 -0.00007 -0.00007 1.80503 A8 2.08735 0.00001 0.00000 0.00014 0.00014 2.08749 A9 2.07476 0.00001 0.00000 -0.00004 -0.00003 2.07473 A10 1.76513 -0.00001 0.00000 -0.00001 -0.00001 1.76512 A11 1.59458 0.00000 0.00000 -0.00017 -0.00017 1.59441 A12 2.00141 0.00000 0.00000 0.00001 0.00001 2.00142 A13 1.80428 -0.00001 0.00000 0.00000 0.00000 1.80428 A14 1.59624 -0.00001 0.00000 -0.00036 -0.00036 1.59588 A15 1.76340 -0.00001 0.00000 0.00006 0.00006 1.76346 A16 2.07369 0.00001 0.00000 0.00018 0.00018 2.07386 A17 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08865 A18 2.00162 0.00000 0.00000 -0.00001 -0.00001 2.00161 A19 2.12367 0.00001 0.00000 0.00021 0.00021 2.12388 A20 2.04972 0.00000 0.00000 -0.00002 -0.00002 2.04970 A21 2.04975 0.00000 0.00000 -0.00002 -0.00001 2.04973 A22 2.08735 0.00001 0.00000 0.00014 0.00014 2.08749 A23 2.07476 0.00001 0.00000 -0.00003 -0.00003 2.07473 A24 2.00141 0.00000 0.00000 0.00001 0.00001 2.00142 A25 1.80428 -0.00001 0.00000 0.00000 0.00000 1.80428 A26 1.76340 -0.00001 0.00000 0.00006 0.00006 1.76346 A27 1.59624 -0.00001 0.00000 -0.00036 -0.00036 1.59588 A28 1.80510 -0.00002 0.00000 -0.00007 -0.00007 1.80503 A29 1.76513 -0.00001 0.00000 -0.00001 -0.00001 1.76512 A30 1.59458 0.00000 0.00000 -0.00017 -0.00017 1.59441 D1 3.07408 0.00000 0.00000 -0.00015 -0.00015 3.07393 D2 0.30730 -0.00003 0.00000 -0.00068 -0.00068 0.30662 D3 -0.59921 0.00002 0.00000 0.00015 0.00015 -0.59907 D4 2.91720 -0.00001 0.00000 -0.00039 -0.00039 2.91681 D5 -1.12631 -0.00003 0.00000 -0.00013 -0.00013 -1.12645 D6 -3.06957 -0.00001 0.00000 -0.00013 -0.00013 -3.06970 D7 0.60471 -0.00003 0.00000 -0.00038 -0.00038 0.60433 D8 1.64046 0.00000 0.00000 0.00040 0.00040 1.64086 D9 -0.30279 0.00002 0.00000 0.00040 0.00040 -0.30240 D10 -2.91170 0.00000 0.00000 0.00015 0.00015 -2.91155 D11 -0.00705 0.00002 0.00000 0.00038 0.00037 -0.00667 D12 2.08921 0.00003 0.00000 0.00046 0.00045 2.08967 D13 -2.17803 0.00002 0.00000 0.00037 0.00037 -2.17766 D14 2.16355 0.00002 0.00000 0.00050 0.00050 2.16405 D15 -2.02338 0.00002 0.00000 0.00058 0.00058 -2.02280 D16 -0.00743 0.00002 0.00000 0.00049 0.00049 -0.00695 D17 -2.10408 0.00002 0.00000 0.00047 0.00047 -2.10361 D18 -0.00782 0.00002 0.00000 0.00055 0.00055 -0.00727 D19 2.00812 0.00002 0.00000 0.00046 0.00046 2.00858 D20 1.13294 0.00001 0.00000 -0.00022 -0.00022 1.13272 D21 -1.63384 -0.00002 0.00000 -0.00075 -0.00075 -1.63459 D22 -0.59921 0.00002 0.00000 0.00015 0.00015 -0.59907 D23 2.91720 -0.00001 0.00000 -0.00039 -0.00039 2.91681 D24 3.07408 0.00000 0.00000 -0.00015 -0.00015 3.07393 D25 0.30730 -0.00003 0.00000 -0.00068 -0.00068 0.30662 D26 -3.06957 -0.00001 0.00000 -0.00014 -0.00013 -3.06970 D27 0.60471 -0.00003 0.00000 -0.00038 -0.00038 0.60433 D28 -0.30279 0.00002 0.00000 0.00040 0.00040 -0.30240 D29 -2.91170 0.00000 0.00000 0.00015 0.00015 -2.91155 D30 1.13294 0.00001 0.00000 -0.00022 -0.00022 1.13272 D31 -1.63384 -0.00002 0.00000 -0.00075 -0.00075 -1.63459 D32 -0.00705 0.00002 0.00000 0.00037 0.00037 -0.00667 D33 2.16355 0.00002 0.00000 0.00050 0.00050 2.16405 D34 -2.10408 0.00002 0.00000 0.00047 0.00047 -2.10361 D35 -2.17803 0.00002 0.00000 0.00036 0.00037 -2.17766 D36 -0.00743 0.00002 0.00000 0.00049 0.00049 -0.00695 D37 2.00812 0.00002 0.00000 0.00046 0.00046 2.00858 D38 2.08921 0.00003 0.00000 0.00045 0.00045 2.08967 D39 -2.02338 0.00002 0.00000 0.00058 0.00058 -2.02280 D40 -0.00782 0.00002 0.00000 0.00055 0.00055 -0.00727 D41 -1.12631 -0.00003 0.00000 -0.00013 -0.00013 -1.12645 D42 1.64046 0.00000 0.00000 0.00040 0.00040 1.64086 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.255929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5088 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1395 1.5528 3.2259 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0848 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0856 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5088 1.3161 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0739 1.0734 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0742 1.0747 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1395 3.2259 1.5528 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6716 121.8647 112.7309 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8134 121.8231 112.8423 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6845 116.3119 107.7129 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6771 124.8045 124.805 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.44 119.6808 115.5067 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.442 115.507 119.6799 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4245 100.0 64.1097 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5961 112.8384 121.8643 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8749 112.7361 121.8235 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.1347 112.3248 98.0637 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3626 111.2025 108.8397 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6726 107.7144 116.312 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3774 100.0 64.1215 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4578 112.3289 108.8039 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0352 111.2014 98.0957 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8134 112.8423 121.8231 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6716 112.7309 121.8647 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6845 107.7129 116.3119 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6771 124.805 124.8045 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.44 115.5067 119.6808 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.442 119.6799 115.507 -DE/DX = 0.0 ! ! A22 A(5,6,10) 119.5961 121.8643 112.8384 -DE/DX = 0.0 ! ! A23 A(5,6,11) 118.8749 121.8235 112.7361 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6726 116.312 107.7144 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3774 64.1215 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0352 98.0957 111.2014 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4578 108.8039 112.3289 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4245 64.1097 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 101.1347 98.0637 112.3248 -DE/DX = 0.0 ! ! A30 A(1,6,11) 91.3626 108.8397 111.2025 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.1318 179.1293 -127.159 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.6071 0.1811 53.9019 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3323 -1.0635 -4.8551 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.143 179.9884 176.2058 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.5331 -114.6533 -95.8745 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.8731 4.8707 -179.0919 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.6474 127.1776 1.0892 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.9913 64.3342 83.0234 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3488 -176.1418 -0.194 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.8283 -53.8349 179.9871 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.4037 0.0 -0.0019 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 119.7031 119.9046 116.9942 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.7919 -119.2911 -121.5798 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 123.9623 -119.8983 121.5924 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.931 0.0064 -121.4115 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.426 120.8106 0.0145 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.5548 119.2976 -116.9836 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.448 -120.7978 0.0125 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.057 0.0065 121.4386 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.9128 114.6754 95.8624 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.6119 -64.2637 -83.0858 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3323 -4.8551 -1.0635 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.143 176.2058 179.9884 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.1318 -127.159 179.1293 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.6071 53.9019 0.1811 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -175.8731 -179.0919 4.8707 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 34.6474 1.0892 127.1776 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -17.3488 -0.194 -176.1418 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -166.8283 179.9871 -53.8349 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.9128 95.8624 114.6754 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.6119 -83.0858 -64.2637 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.4037 -0.0019 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 123.9623 121.5924 -119.8983 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -120.5548 -116.9836 119.2976 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.7919 -121.5798 -119.2911 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -0.426 0.0145 120.8106 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 115.057 121.4386 0.0065 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 119.7031 116.9942 119.9046 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -115.931 -121.4115 0.0064 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -0.448 0.0125 -120.7978 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.5331 -95.8745 -114.6533 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.9913 83.0234 64.3342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088407 -0.510894 0.178769 2 6 0 0.062947 0.344090 1.253162 3 6 0 1.174103 0.290133 2.072358 4 6 0 1.025188 -1.639255 2.984967 5 6 0 -0.135645 -2.159026 2.445958 6 6 0 -0.248476 -2.436578 1.097294 7 1 0 -0.992967 -0.483112 -0.399439 8 1 0 -0.826028 0.801019 1.652512 9 1 0 -1.046831 -2.018183 3.001335 10 1 0 -1.187384 -2.777216 0.702614 11 1 0 0.615882 -2.790069 0.566332 12 1 0 0.784798 -0.814192 -0.368582 13 1 0 1.226984 0.924991 2.936948 14 1 0 2.125480 0.040682 1.640333 15 1 0 1.968972 -1.939316 2.568667 16 1 0 1.057151 -1.377278 4.025962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412728 1.381543 0.000000 4 C 3.223049 2.803340 2.139526 0.000000 5 C 2.803340 2.779890 2.802391 1.381386 0.000000 6 C 2.139526 2.802391 3.226366 2.412728 1.381543 7 H 1.073929 2.128452 3.376963 4.106558 3.411740 8 H 2.106447 1.076356 2.106608 3.340266 3.141345 9 H 3.340266 3.141345 3.335247 2.106447 1.076356 10 H 2.572622 3.407196 4.106270 3.376325 2.127807 11 H 2.416789 3.255830 3.473812 2.709558 2.120377 12 H 1.074277 2.119609 2.707265 3.461909 3.252296 13 H 3.376325 2.127807 1.073944 2.572622 3.407196 14 H 2.709558 2.120377 1.074239 2.416789 3.255830 15 H 3.461909 3.252296 2.418385 1.074277 2.119609 16 H 4.106558 3.411740 2.571091 1.073929 2.128452 6 7 8 9 10 6 C 0.000000 7 H 2.571091 0.000000 8 H 3.335247 2.426389 0.000000 9 H 2.106608 3.731569 3.133046 0.000000 10 H 1.073944 2.552496 3.719766 2.424872 0.000000 11 H 1.074239 2.973745 4.019304 3.047894 1.808454 12 H 2.418385 1.808594 3.047702 4.020050 2.981683 13 H 4.106270 4.247636 2.424872 3.719766 4.952551 14 H 3.473812 3.762943 3.047894 4.019304 4.449150 15 H 2.707265 4.438836 4.020050 3.047702 3.761225 16 H 3.376963 4.958497 3.731569 2.426389 4.247636 11 12 13 14 15 11 H 0.000000 12 H 2.192417 0.000000 13 H 4.449150 3.761225 0.000000 14 H 3.383122 2.562026 1.808454 0.000000 15 H 2.562026 3.360894 2.981683 2.192417 0.000000 16 H 3.762943 4.438836 2.552496 2.973745 1.808594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206359 1.068508 0.181604 2 6 0 0.002036 1.389944 -0.413806 3 6 0 -1.206359 1.071008 0.175025 4 6 0 -1.206359 -1.068508 0.181604 5 6 0 -0.002036 -1.389944 -0.413806 6 6 0 1.206359 -1.071008 0.175025 7 1 0 2.125883 1.275654 -0.333070 8 1 0 0.005165 1.566514 -1.475575 9 1 0 -0.005165 -1.566514 -1.475575 10 1 0 2.121728 -1.276797 -0.347570 11 1 0 1.285192 -1.099846 1.245979 12 1 0 1.276814 1.092542 1.253298 13 1 0 -2.121728 1.276797 -0.347570 14 1 0 -1.285192 1.099846 1.245979 15 1 0 -1.276814 -1.092542 1.253298 16 1 0 -2.125883 -1.275654 -0.333070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351833 3.7592676 2.3804169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16899 -11.16864 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03910 -0.94471 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52286 -0.50442 -0.48526 Alpha occ. eigenvalues -- -0.47658 -0.31361 -0.29212 Alpha virt. eigenvalues -- 0.14553 0.17080 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34072 0.35699 0.37635 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43030 0.48097 0.53545 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84104 0.87179 0.96811 Alpha virt. eigenvalues -- 0.96901 0.98636 1.00490 1.01015 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09483 1.13001 1.16174 1.18653 Alpha virt. eigenvalues -- 1.25688 1.25766 1.31743 1.32575 1.32655 Alpha virt. eigenvalues -- 1.36828 1.37296 1.37345 1.40827 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46648 1.47391 1.61237 1.78584 Alpha virt. eigenvalues -- 1.84823 1.86684 1.97399 2.11041 2.63467 Alpha virt. eigenvalues -- 2.69581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439189 -0.105828 -0.020030 -0.032999 0.081206 2 C 0.439189 5.281935 0.439235 -0.032999 -0.086003 -0.033031 3 C -0.105828 0.439235 5.342416 0.081206 -0.033031 -0.020018 4 C -0.020030 -0.032999 0.081206 5.342138 0.439189 -0.105828 5 C -0.032999 -0.086003 -0.033031 0.439189 5.281935 0.439235 6 C 0.081206 -0.033031 -0.020018 -0.105828 0.439235 5.342416 7 H 0.392438 -0.044155 0.003245 0.000121 0.000415 -0.009546 8 H -0.043524 0.407761 -0.043494 0.000486 -0.000292 0.000466 9 H 0.000486 -0.000292 0.000466 -0.043524 0.407761 -0.043494 10 H -0.009465 0.000418 0.000120 0.003254 -0.044291 0.392473 11 H -0.016292 -0.000075 0.000327 0.000893 -0.054214 0.395139 12 H 0.395185 -0.054395 0.000914 0.000340 -0.000074 -0.016300 13 H 0.003254 -0.044291 0.392473 -0.009465 0.000418 0.000120 14 H 0.000893 -0.054214 0.395139 -0.016292 -0.000075 0.000327 15 H 0.000340 -0.000074 -0.016300 0.395185 -0.054395 0.000914 16 H 0.000121 0.000415 -0.009546 0.392438 -0.044155 0.003245 7 8 9 10 11 12 1 C 0.392438 -0.043524 0.000486 -0.009465 -0.016292 0.395185 2 C -0.044155 0.407761 -0.000292 0.000418 -0.000075 -0.054395 3 C 0.003245 -0.043494 0.000466 0.000120 0.000327 0.000914 4 C 0.000121 0.000486 -0.043524 0.003254 0.000893 0.000340 5 C 0.000415 -0.000292 0.407761 -0.044291 -0.054214 -0.000074 6 C -0.009546 0.000466 -0.043494 0.392473 0.395139 -0.016300 7 H 0.468234 -0.002365 -0.000007 -0.000081 0.000221 -0.023480 8 H -0.002365 0.469865 0.000042 -0.000006 -0.000006 0.002381 9 H -0.000007 0.000042 0.469865 -0.002382 0.002372 -0.000006 10 H -0.000081 -0.000006 -0.002382 0.468481 -0.023507 0.000233 11 H 0.000221 -0.000006 0.002372 -0.023507 0.477338 -0.001577 12 H -0.023480 0.002381 -0.000006 0.000233 -0.001577 0.477628 13 H -0.000059 -0.002382 -0.000006 -0.000001 -0.000004 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000004 -0.000069 0.001747 15 H -0.000005 -0.000006 0.002381 -0.000029 0.001747 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000059 -0.000029 -0.000005 13 14 15 16 1 C 0.003254 0.000893 0.000340 0.000121 2 C -0.044291 -0.054214 -0.000074 0.000415 3 C 0.392473 0.395139 -0.016300 -0.009546 4 C -0.009465 -0.016292 0.395185 0.392438 5 C 0.000418 -0.000075 -0.054395 -0.044155 6 C 0.000120 0.000327 0.000914 0.003245 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002382 0.002372 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002381 -0.002365 10 H -0.000001 -0.000004 -0.000029 -0.000059 11 H -0.000004 -0.000069 0.001747 -0.000029 12 H -0.000029 0.001747 -0.000070 -0.000005 13 H 0.468481 -0.023507 0.000233 -0.000081 14 H -0.023507 0.477338 -0.001577 0.000221 15 H 0.000233 -0.001577 0.477628 -0.023480 16 H -0.000081 0.000221 -0.023480 0.468234 Mulliken atomic charges: 1 1 C -0.427109 2 C -0.219423 3 C -0.427324 4 C -0.427109 5 C -0.219423 6 C -0.427324 7 H 0.215054 8 H 0.208710 9 H 0.208710 10 H 0.214847 11 H 0.217738 12 H 0.217509 13 H 0.214847 14 H 0.217738 15 H 0.217509 16 H 0.215054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005453 2 C -0.010713 3 C 0.005260 4 C 0.005453 5 C -0.010713 6 C 0.005260 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): = 587.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7153 YY= -44.8247 ZZ= -36.1448 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9298 ZZ= 2.7502 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4202 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2397 XYZ= -0.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7725 YYYY= -435.1385 ZZZZ= -89.1408 XXXY= 0.1219 XXXZ= 0.0000 YYYX= 0.0508 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4551 XXZZ= -68.2309 YYZZ= -75.9983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0371 N-N= 2.288395130872D+02 E-N=-9.960245892430D+02 KE= 2.312139419752D+02 Symmetry A KE= 1.141374912740D+02 Symmetry B KE= 1.170764507011D+02 Atom 3 needs constant BL= 1.3160848300 but is 1.3815427922 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,q st2,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.0884072306,-0.5108936178,0.178768963|C,0.0629470868,0.3440903107 ,1.2531619594|C,1.1741027586,0.2901333951,2.0723580354|C,1.0251880939, -1.6392547832,2.984967434|C,-0.135644623,-2.1590257626,2.4459577026|C, -0.2484755498,-2.4365780523,1.0972937729|H,-0.9929666953,-0.4831115733 ,-0.399438984|H,-0.8260279157,0.8010191881,1.652512251|H,-1.0468312692 ,-2.0181830629,3.0013345468|H,-1.1873842102,-2.7772164405,0.7026136965 |H,0.6158817371,-2.7900692302,0.566332225|H,0.7847981045,-0.8141915899 ,-0.3685824049|H,1.2269844856,0.9249907596,2.9369481096|H,2.1254798171 ,0.0406818405,1.6403333692|H,1.9689719121,-1.939316222,2.5686670924|H, 1.0571512326,-1.3772776928,4.0259623711||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6028006|RMSD=9.260e-009|RMSF=4.439e-005|Thermal=0.|Dipol e=0.0529112,-0.01757,-0.0280618|PG=C02 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 8 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:03:17 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=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: boat_qst2.chk Charge = 0 Multiplicity = 1 C,0,-0.0884072306,-0.5108936178,0.178768963 C,0,0.0629470868,0.3440903107,1.2531619594 C,0,1.1741027586,0.2901333951,2.0723580354 C,0,1.0251880939,-1.6392547832,2.984967434 C,0,-0.135644623,-2.1590257626,2.4459577026 C,0,-0.2484755498,-2.4365780523,1.0972937729 H,0,-0.9929666953,-0.4831115733,-0.399438984 H,0,-0.8260279157,0.8010191881,1.652512251 H,0,-1.0468312692,-2.0181830629,3.0013345468 H,0,-1.1873842102,-2.7772164405,0.7026136965 H,0,0.6158817371,-2.7900692302,0.566332225 H,0,0.7847981045,-0.8141915899,-0.3685824049 H,0,1.2269844856,0.9249907596,2.9369481096 H,0,2.1254798171,0.0406818405,1.6403333692 H,0,1.9689719121,-1.939316222,2.5686670924 H,0,1.0571512326,-1.3772776928,4.0259623711 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1395 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1395 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6716 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8134 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6845 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.44 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.442 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4245 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5961 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8749 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.1347 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3626 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6726 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3774 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4578 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0352 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8134 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6716 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6845 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6771 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.44 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.442 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 119.5961 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 118.8749 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6726 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3774 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0352 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4578 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4245 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 101.1347 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 91.3626 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.1318 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.6071 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.3323 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.143 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.5331 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.8731 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.6474 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.9913 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3488 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.8283 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.4037 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 119.7031 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.7919 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 123.9623 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.931 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.426 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.5548 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.448 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.057 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.9128 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.6119 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3323 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.143 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.1318 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.6071 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) -175.8731 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) 34.6474 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -17.3488 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -166.8283 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.9128 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.6119 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.4037 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 123.9623 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -120.5548 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.7919 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -0.426 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 115.057 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 119.7031 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -115.931 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -0.448 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.5331 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.9913 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088407 -0.510894 0.178769 2 6 0 0.062947 0.344090 1.253162 3 6 0 1.174103 0.290133 2.072358 4 6 0 1.025188 -1.639255 2.984967 5 6 0 -0.135645 -2.159026 2.445958 6 6 0 -0.248476 -2.436578 1.097294 7 1 0 -0.992967 -0.483112 -0.399439 8 1 0 -0.826028 0.801019 1.652512 9 1 0 -1.046831 -2.018183 3.001335 10 1 0 -1.187384 -2.777216 0.702614 11 1 0 0.615882 -2.790069 0.566332 12 1 0 0.784798 -0.814192 -0.368582 13 1 0 1.226984 0.924991 2.936948 14 1 0 2.125480 0.040682 1.640333 15 1 0 1.968972 -1.939316 2.568667 16 1 0 1.057151 -1.377278 4.025962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412728 1.381543 0.000000 4 C 3.223049 2.803340 2.139526 0.000000 5 C 2.803340 2.779890 2.802391 1.381386 0.000000 6 C 2.139526 2.802391 3.226366 2.412728 1.381543 7 H 1.073929 2.128452 3.376963 4.106558 3.411740 8 H 2.106447 1.076356 2.106608 3.340266 3.141345 9 H 3.340266 3.141345 3.335247 2.106447 1.076356 10 H 2.572622 3.407196 4.106270 3.376325 2.127807 11 H 2.416789 3.255830 3.473812 2.709558 2.120377 12 H 1.074277 2.119609 2.707265 3.461909 3.252296 13 H 3.376325 2.127807 1.073944 2.572622 3.407196 14 H 2.709558 2.120377 1.074239 2.416789 3.255830 15 H 3.461909 3.252296 2.418385 1.074277 2.119609 16 H 4.106558 3.411740 2.571091 1.073929 2.128452 6 7 8 9 10 6 C 0.000000 7 H 2.571091 0.000000 8 H 3.335247 2.426389 0.000000 9 H 2.106608 3.731569 3.133046 0.000000 10 H 1.073944 2.552496 3.719766 2.424872 0.000000 11 H 1.074239 2.973745 4.019304 3.047894 1.808454 12 H 2.418385 1.808594 3.047702 4.020050 2.981683 13 H 4.106270 4.247636 2.424872 3.719766 4.952551 14 H 3.473812 3.762943 3.047894 4.019304 4.449150 15 H 2.707265 4.438836 4.020050 3.047702 3.761225 16 H 3.376963 4.958497 3.731569 2.426389 4.247636 11 12 13 14 15 11 H 0.000000 12 H 2.192417 0.000000 13 H 4.449150 3.761225 0.000000 14 H 3.383122 2.562026 1.808454 0.000000 15 H 2.562026 3.360894 2.981683 2.192417 0.000000 16 H 3.762943 4.438836 2.552496 2.973745 1.808594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206359 1.068508 0.181604 2 6 0 0.002036 1.389944 -0.413806 3 6 0 -1.206359 1.071008 0.175025 4 6 0 -1.206359 -1.068508 0.181604 5 6 0 -0.002036 -1.389944 -0.413806 6 6 0 1.206359 -1.071008 0.175025 7 1 0 2.125883 1.275654 -0.333070 8 1 0 0.005165 1.566514 -1.475575 9 1 0 -0.005165 -1.566514 -1.475575 10 1 0 2.121728 -1.276797 -0.347570 11 1 0 1.285192 -1.099846 1.245979 12 1 0 1.276814 1.092542 1.253298 13 1 0 -2.121728 1.276797 -0.347570 14 1 0 -1.285192 1.099846 1.245979 15 1 0 -1.276814 -1.092542 1.253298 16 1 0 -2.125883 -1.275654 -0.333070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351833 3.7592676 2.3804169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.8395130872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: boat_qst2.chk Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.602800562 A.U. after 1 cycles Convg = 0.1050D-08 -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= 4652246. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 22 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16899 -11.16864 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03910 -0.94471 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66474 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52286 -0.50442 -0.48526 Alpha occ. eigenvalues -- -0.47658 -0.31361 -0.29212 Alpha virt. eigenvalues -- 0.14553 0.17080 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34072 0.35699 0.37635 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43030 0.48097 0.53545 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84104 0.87179 0.96811 Alpha virt. eigenvalues -- 0.96901 0.98636 1.00490 1.01015 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09483 1.13001 1.16174 1.18653 Alpha virt. eigenvalues -- 1.25688 1.25766 1.31743 1.32575 1.32655 Alpha virt. eigenvalues -- 1.36828 1.37296 1.37345 1.40827 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46648 1.47391 1.61237 1.78584 Alpha virt. eigenvalues -- 1.84823 1.86684 1.97399 2.11041 2.63467 Alpha virt. eigenvalues -- 2.69581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439189 -0.105828 -0.020030 -0.032999 0.081206 2 C 0.439189 5.281935 0.439235 -0.032999 -0.086003 -0.033031 3 C -0.105828 0.439235 5.342416 0.081206 -0.033031 -0.020018 4 C -0.020030 -0.032999 0.081206 5.342138 0.439189 -0.105828 5 C -0.032999 -0.086003 -0.033031 0.439189 5.281935 0.439235 6 C 0.081206 -0.033031 -0.020018 -0.105828 0.439235 5.342416 7 H 0.392438 -0.044155 0.003245 0.000121 0.000415 -0.009546 8 H -0.043524 0.407761 -0.043494 0.000486 -0.000292 0.000466 9 H 0.000486 -0.000292 0.000466 -0.043524 0.407761 -0.043494 10 H -0.009465 0.000418 0.000120 0.003254 -0.044291 0.392473 11 H -0.016292 -0.000075 0.000327 0.000893 -0.054214 0.395139 12 H 0.395185 -0.054395 0.000914 0.000340 -0.000074 -0.016300 13 H 0.003254 -0.044291 0.392473 -0.009465 0.000418 0.000120 14 H 0.000893 -0.054214 0.395139 -0.016292 -0.000075 0.000327 15 H 0.000340 -0.000074 -0.016300 0.395185 -0.054395 0.000914 16 H 0.000121 0.000415 -0.009546 0.392438 -0.044155 0.003245 7 8 9 10 11 12 1 C 0.392438 -0.043524 0.000486 -0.009465 -0.016292 0.395185 2 C -0.044155 0.407761 -0.000292 0.000418 -0.000075 -0.054395 3 C 0.003245 -0.043494 0.000466 0.000120 0.000327 0.000914 4 C 0.000121 0.000486 -0.043524 0.003254 0.000893 0.000340 5 C 0.000415 -0.000292 0.407761 -0.044291 -0.054214 -0.000074 6 C -0.009546 0.000466 -0.043494 0.392473 0.395139 -0.016300 7 H 0.468234 -0.002365 -0.000007 -0.000081 0.000221 -0.023480 8 H -0.002365 0.469865 0.000042 -0.000006 -0.000006 0.002381 9 H -0.000007 0.000042 0.469865 -0.002382 0.002372 -0.000006 10 H -0.000081 -0.000006 -0.002382 0.468481 -0.023507 0.000233 11 H 0.000221 -0.000006 0.002372 -0.023507 0.477338 -0.001577 12 H -0.023480 0.002381 -0.000006 0.000233 -0.001577 0.477628 13 H -0.000059 -0.002382 -0.000006 -0.000001 -0.000004 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000004 -0.000069 0.001747 15 H -0.000005 -0.000006 0.002381 -0.000029 0.001747 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000059 -0.000029 -0.000005 13 14 15 16 1 C 0.003254 0.000893 0.000340 0.000121 2 C -0.044291 -0.054214 -0.000074 0.000415 3 C 0.392473 0.395139 -0.016300 -0.009546 4 C -0.009465 -0.016292 0.395185 0.392438 5 C 0.000418 -0.000075 -0.054395 -0.044155 6 C 0.000120 0.000327 0.000914 0.003245 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002382 0.002372 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002381 -0.002365 10 H -0.000001 -0.000004 -0.000029 -0.000059 11 H -0.000004 -0.000069 0.001747 -0.000029 12 H -0.000029 0.001747 -0.000070 -0.000005 13 H 0.468481 -0.023507 0.000233 -0.000081 14 H -0.023507 0.477338 -0.001577 0.000221 15 H 0.000233 -0.001577 0.477628 -0.023480 16 H -0.000081 0.000221 -0.023480 0.468234 Mulliken atomic charges: 1 1 C -0.427109 2 C -0.219423 3 C -0.427324 4 C -0.427109 5 C -0.219423 6 C -0.427324 7 H 0.215054 8 H 0.208710 9 H 0.208710 10 H 0.214847 11 H 0.217738 12 H 0.217508 13 H 0.214847 14 H 0.217738 15 H 0.217508 16 H 0.215054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005453 2 C -0.010713 3 C 0.005260 4 C 0.005453 5 C -0.010713 6 C 0.005260 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 0.065083 2 C -0.169134 3 C 0.063960 4 C 0.065083 5 C -0.169134 6 C 0.063960 7 H 0.005116 8 H 0.022910 9 H 0.022910 10 H 0.004730 11 H 0.003815 12 H 0.003520 13 H 0.004730 14 H 0.003815 15 H 0.003520 16 H 0.005116 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073718 2 C -0.146224 3 C 0.072506 4 C 0.073718 5 C -0.146224 6 C 0.072506 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): = 587.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7153 YY= -44.8247 ZZ= -36.1448 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9298 ZZ= 2.7502 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4202 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2397 XYZ= -0.0104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7725 YYYY= -435.1385 ZZZZ= -89.1408 XXXY= 0.1219 XXXZ= 0.0000 YYYX= 0.0508 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4551 XXZZ= -68.2309 YYZZ= -75.9983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0371 N-N= 2.288395130872D+02 E-N=-9.960245892345D+02 KE= 2.312139419722D+02 Symmetry A KE= 1.141374912702D+02 Symmetry B KE= 1.170764507020D+02 Exact polarizability: 74.221 -0.032 63.733 0.000 0.000 50.337 Approx polarizability: 74.136 -0.031 59.566 0.000 0.000 47.600 Full mass-weighted force constant matrix: Low frequencies --- -840.0278 -6.0210 -1.5584 -0.0045 0.0008 0.0014 Low frequencies --- 0.8605 155.1875 382.0441 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1614880 6.2600024 0.3273443 Diagonal vibrational hyperpolarizability: 0.0000093 -0.0000136 -0.5030708 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 B A A Frequencies -- -840.0278 155.1875 382.0441 Red. masses -- 8.4558 2.2245 5.3888 Frc consts -- 3.5155 0.0316 0.4634 IR Inten -- 1.6534 0.0000 0.0610 Raman Activ -- 26.9797 0.1927 41.7742 Depolar (P) -- 0.7500 0.7500 0.1865 Depolar (U) -- 0.8571 0.8571 0.3144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 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 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 11 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 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 A B A Frequencies -- 395.3252 441.9069 459.2084 Red. masses -- 4.5465 2.1415 2.1549 Frc consts -- 0.4186 0.2464 0.2677 IR Inten -- 0.0001 12.2998 0.0030 Raman Activ -- 21.0516 18.1199 1.7773 Depolar (P) -- 0.7500 0.7500 0.1221 Depolar (U) -- 0.8571 0.8571 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.20 -0.04 0.00 -0.08 -0.09 -0.04 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.20 -0.04 0.00 -0.08 0.09 0.04 0.07 -0.05 7 1 0.16 0.23 0.03 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 -0.01 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.01 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 11 1 -0.16 0.21 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.21 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.16 -0.21 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.21 0.18 -0.06 16 1 -0.16 -0.23 0.03 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B A A Frequencies -- 459.7365 494.1756 858.4711 Red. masses -- 1.7177 1.8145 1.4371 Frc consts -- 0.2139 0.2611 0.6240 IR Inten -- 2.7097 0.0408 0.1246 Raman Activ -- 0.6710 8.1901 5.1459 Depolar (P) -- 0.7500 0.2006 0.7292 Depolar (U) -- 0.8571 0.3342 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.04 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.02 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.04 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.02 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 11 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 12 1 0.36 0.09 -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 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.01 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B B B Frequencies -- 865.4991 872.1050 886.0698 Red. masses -- 1.2619 1.4560 1.0883 Frc consts -- 0.5570 0.6524 0.5034 IR Inten -- 16.3178 71.6984 7.4746 Raman Activ -- 1.1540 6.2158 0.6273 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 -0.02 -0.02 0.02 -0.02 0.01 0.03 2 6 0.06 0.01 0.00 -0.01 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.04 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.02 -0.02 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.01 0.00 -0.01 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.04 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.32 0.04 0.01 -0.34 -0.04 -0.07 -0.37 -0.20 8 1 0.06 -0.03 -0.01 -0.01 -0.38 -0.09 0.09 0.00 0.00 9 1 0.06 -0.03 0.01 -0.01 -0.38 0.09 0.09 0.00 0.00 10 1 0.06 0.25 0.05 -0.02 -0.41 0.04 -0.07 0.36 -0.19 11 1 -0.12 0.38 -0.03 -0.01 0.09 -0.01 0.18 -0.18 0.01 12 1 -0.12 -0.36 -0.03 0.03 0.16 0.02 0.18 0.19 0.02 13 1 0.06 0.25 -0.05 -0.02 -0.41 -0.04 -0.07 0.36 0.19 14 1 -0.12 0.38 0.03 -0.01 0.09 0.01 0.18 -0.18 -0.01 15 1 -0.12 -0.36 0.03 0.03 0.16 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.32 -0.04 0.01 -0.34 0.04 -0.07 -0.37 0.20 13 14 15 A A A Frequencies -- 981.3343 1085.3882 1105.7853 Red. masses -- 1.2299 1.0421 1.8288 Frc consts -- 0.6979 0.7233 1.3175 IR Inten -- 0.0000 0.0000 2.6587 Raman Activ -- 0.7813 3.8394 7.2158 Depolar (P) -- 0.7492 0.7500 0.0449 Depolar (U) -- 0.8566 0.8571 0.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 -0.11 0.27 -0.19 0.16 0.25 0.14 -0.20 0.18 -0.23 11 1 0.20 -0.27 0.04 -0.26 -0.25 -0.01 0.07 0.09 -0.01 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.16 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.25 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B B A Frequencies -- 1119.4053 1131.1429 1160.8732 Red. masses -- 1.0767 1.9129 1.2595 Frc consts -- 0.7949 1.4420 1.0000 IR Inten -- 0.2120 26.4638 0.1529 Raman Activ -- 0.0002 0.1162 19.1949 Depolar (P) -- 0.7500 0.7500 0.3224 Depolar (U) -- 0.8571 0.8571 0.4876 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 -0.16 0.31 -0.05 0.26 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.01 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.01 -0.18 0.07 0.00 0.13 0.00 10 1 -0.16 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 11 1 0.25 0.25 0.01 0.09 -0.17 -0.01 0.03 -0.24 -0.01 12 1 0.25 -0.25 0.01 -0.08 -0.18 0.01 0.03 0.24 -0.01 13 1 -0.16 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.09 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.18 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.16 0.31 -0.05 -0.26 0.20 -0.36 -0.10 19 20 21 B A A Frequencies -- 1162.6370 1188.2410 1198.4116 Red. masses -- 1.2209 1.2185 1.2364 Frc consts -- 0.9723 1.0137 1.0462 IR Inten -- 31.5552 0.0001 0.0001 Raman Activ -- 2.9763 5.3965 6.9501 Depolar (P) -- 0.7500 0.1470 0.7500 Depolar (U) -- 0.8571 0.2563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 11 1 -0.02 0.09 -0.03 0.02 -0.38 0.02 0.02 0.36 0.00 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.02 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B B B Frequencies -- 1218.6991 1396.6301 1403.1655 Red. masses -- 1.2707 1.4498 2.0903 Frc consts -- 1.1120 1.6662 2.4248 IR Inten -- 20.3089 3.5508 2.1044 Raman Activ -- 3.2458 7.0406 2.6395 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 -0.03 0.03 -0.09 2 6 0.00 -0.02 0.00 0.10 0.00 -0.01 0.01 -0.04 0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.06 0.02 0.03 -0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 -0.03 0.03 0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.01 0.01 -0.04 -0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.06 0.02 0.03 0.09 7 1 -0.05 -0.13 -0.10 -0.09 0.12 -0.06 0.07 -0.15 0.03 8 1 0.00 -0.14 -0.02 0.50 0.00 -0.01 0.03 -0.04 0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.01 0.03 -0.04 -0.18 10 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 -0.08 -0.16 -0.04 11 1 -0.06 -0.45 0.01 -0.21 -0.23 -0.05 0.40 0.05 0.06 12 1 0.06 -0.45 -0.01 -0.18 0.22 -0.05 -0.42 0.08 -0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 -0.08 -0.16 0.04 14 1 -0.06 -0.45 -0.01 -0.21 -0.23 0.05 0.40 0.05 -0.06 15 1 0.06 -0.45 0.01 -0.18 0.22 0.05 -0.42 0.08 0.07 16 1 -0.05 -0.13 0.10 -0.09 0.12 0.06 0.07 -0.15 -0.03 25 26 27 A A B Frequencies -- 1417.6916 1423.6670 1583.0378 Red. masses -- 1.8737 1.3477 1.3351 Frc consts -- 2.2188 1.6094 1.9713 IR Inten -- 0.1063 0.0004 10.4021 Raman Activ -- 9.9334 8.7963 0.0180 Depolar (P) -- 0.0507 0.7475 0.7500 Depolar (U) -- 0.0966 0.8555 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 0.01 0.11 0.00 0.00 3 6 0.01 0.01 -0.09 -0.04 -0.02 0.05 -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 0.01 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.09 0.04 0.02 0.05 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.02 -0.06 -0.19 0.08 -0.24 8 1 -0.03 -0.02 0.16 0.62 0.00 0.01 -0.49 0.00 0.00 9 1 0.03 0.02 0.16 -0.62 0.00 0.01 -0.49 0.00 0.00 10 1 0.08 0.10 0.05 0.05 -0.01 0.07 -0.19 -0.08 -0.24 11 1 -0.40 -0.20 -0.06 0.18 0.02 0.05 -0.15 0.01 0.03 12 1 -0.38 0.20 -0.06 -0.21 0.03 -0.06 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.05 -0.05 0.01 0.07 -0.19 -0.08 0.24 14 1 0.40 0.20 -0.06 -0.18 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.38 -0.20 -0.06 0.21 -0.03 -0.06 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.02 -0.06 -0.19 0.08 0.24 28 29 30 A B B Frequencies -- 1599.7974 1671.4752 1687.1288 Red. masses -- 1.1983 1.2690 1.5067 Frc consts -- 1.8070 2.0888 2.5269 IR Inten -- 0.0003 0.5811 0.0550 Raman Activ -- 9.3050 3.5483 23.4350 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.31 -0.15 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 11 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 12 1 -0.26 -0.05 0.03 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.03 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.31 -0.15 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A A B Frequencies -- 1687.1929 1747.5618 3302.0809 Red. masses -- 1.2400 2.8540 1.0705 Frc consts -- 2.0797 5.1354 6.8771 IR Inten -- 8.4662 0.0001 0.2963 Raman Activ -- 10.5419 22.0192 20.3908 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.04 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.04 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.15 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.53 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.53 10 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 11 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.07 -0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.07 -0.01 0.00 0.19 16 1 -0.15 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A A B Frequencies -- 3302.7717 3307.4310 3308.9434 Red. masses -- 1.0590 1.0815 1.0758 Frc consts -- 6.8060 6.9703 6.9403 IR Inten -- 0.0002 27.4978 31.1768 Raman Activ -- 27.0223 77.3542 2.3329 Depolar (P) -- 0.7497 0.7042 0.7500 Depolar (U) -- 0.8570 0.8264 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.01 0.00 -0.11 0.64 0.00 -0.07 0.42 9 1 0.00 0.00 0.01 0.00 0.11 0.64 0.00 -0.07 -0.42 10 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.16 -0.03 -0.10 11 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.34 12 1 -0.02 0.00 -0.39 0.00 0.00 0.07 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.16 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.34 15 1 0.02 0.00 -0.39 0.00 0.00 0.07 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B A A Frequencies -- 3317.4196 3324.5673 3379.6872 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9320 7.5039 IR Inten -- 30.9497 1.0885 0.0004 Raman Activ -- 0.2637 362.1775 23.5445 Depolar (P) -- 0.7500 0.0787 0.7497 Depolar (U) -- 0.8571 0.1459 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 -0.01 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.29 0.06 0.17 0.26 -0.05 -0.16 -0.34 0.07 0.19 11 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.03 -0.01 0.30 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.16 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.03 0.01 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B B A Frequencies -- 3383.7987 3396.7227 3403.5562 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5725 7.6024 IR Inten -- 1.5940 12.5838 40.1492 Raman Activ -- 36.0982 92.0778 97.8071 Depolar (P) -- 0.7500 0.7500 0.6026 Depolar (U) -- 0.8571 0.8571 0.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 11 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.94228 480.07787 758.16182 X -0.00086 1.00000 0.00000 Y 1.00000 0.00086 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11424 Rotational constants (GHZ): 4.53518 3.75927 2.38042 1 imaginary frequencies ignored. Zero-point vibrational energy 398751.1 (Joules/Mol) 95.30379 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 549.68 568.78 635.80 660.70 (Kelvin) 661.46 711.01 1235.15 1245.26 1254.76 1274.86 1411.92 1561.63 1590.98 1610.57 1627.46 1670.24 1672.77 1709.61 1724.24 1753.43 2009.44 2018.84 2039.74 2048.34 2277.64 2301.75 2404.88 2427.40 2427.49 2514.35 4750.95 4751.95 4758.65 4760.83 4773.02 4783.31 4862.61 4868.53 4887.12 4896.95 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123685 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.559 73.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.059 15.598 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128489D-56 -56.891134 -130.996678 Total V=0 0.926725D+13 12.966951 29.857508 Vib (Bot) 0.645364D-69 -69.190195 -159.316312 Vib (Bot) 1 0.130462D+01 0.115484 0.265911 Vib (Bot) 2 0.472581D+00 -0.325524 -0.749546 Vib (Bot) 3 0.452397D+00 -0.344480 -0.793194 Vib (Bot) 4 0.390599D+00 -0.408269 -0.940073 Vib (Bot) 5 0.370636D+00 -0.431052 -0.992534 Vib (Bot) 6 0.370049D+00 -0.431740 -0.994119 Vib (Bot) 7 0.334296D+00 -0.475869 -1.095729 Vib (V=0) 0.465469D+01 0.667890 1.537874 Vib (V=0) 1 0.189715D+01 0.278102 0.640353 Vib (V=0) 2 0.118799D+01 0.074813 0.172264 Vib (V=0) 3 0.117429D+01 0.069774 0.160661 Vib (V=0) 4 0.113448D+01 0.054798 0.126176 Vib (V=0) 5 0.112239D+01 0.050144 0.115462 Vib (V=0) 6 0.112204D+01 0.050009 0.115150 Vib (V=0) 7 0.110146D+01 0.041969 0.096636 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681182D+05 4.833263 11.129000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025309 0.000043781 -0.000061233 2 6 -0.000050823 -0.000113415 0.000100793 3 6 0.000049275 0.000048440 -0.000024847 4 6 0.000036847 -0.000064421 0.000028268 5 6 -0.000044924 0.000145209 -0.000050013 6 6 0.000017367 -0.000070569 -0.000010497 7 1 -0.000023281 -0.000004550 0.000039123 8 1 -0.000006031 0.000050830 -0.000021525 9 1 -0.000010489 -0.000045344 0.000030287 10 1 0.000005024 -0.000003556 -0.000036700 11 1 0.000023935 0.000028880 0.000015202 12 1 -0.000023078 -0.000020472 -0.000028935 13 1 0.000031869 -0.000008695 0.000017134 14 1 -0.000014906 -0.000031879 -0.000019991 15 1 0.000021736 0.000020917 0.000029647 16 1 -0.000037830 0.000024843 -0.000006712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145209 RMS 0.000044390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034837 RMS 0.000016980 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 --- -0.07803 0.00294 0.00916 0.01564 0.01655 Eigenvalues --- 0.01702 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04924 0.05000 0.05487 0.05885 0.06445 Eigenvalues --- 0.06458 0.06624 0.06647 0.06913 0.07540 Eigenvalues --- 0.08521 0.08745 0.10159 0.13079 0.13194 Eigenvalues --- 0.14241 0.16308 0.22106 0.38565 0.38615 Eigenvalues --- 0.38967 0.39086 0.39272 0.39607 0.39766 Eigenvalues --- 0.39802 0.39880 0.40182 0.40264 0.48018 Eigenvalues --- 0.48506 0.577731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14996 0.00164 0.00365 -0.15001 0.00002 R6 R7 R8 R9 R10 1 0.55522 -0.00160 -0.00369 -0.14996 -0.00365 R11 R12 R13 R14 R15 1 -0.00164 0.15001 -0.00002 0.00160 0.00369 R16 A1 A2 A3 A4 1 -0.55522 -0.04046 -0.04799 -0.01237 0.00027 A5 A6 A7 A8 A9 1 -0.01833 0.01807 -0.09551 0.04015 0.04845 A10 A11 A12 A13 A14 1 -0.00056 -0.10212 0.01246 -0.09574 -0.10121 A15 A16 A17 A18 A19 1 -0.00119 0.04799 0.04046 0.01237 -0.00027 A20 A21 A22 A23 A24 1 0.01833 -0.01807 -0.04015 -0.04845 -0.01246 A25 A26 A27 A28 A29 1 0.09574 0.00119 0.10121 0.09551 0.00056 A30 D1 D2 D3 D4 1 0.10212 0.09779 0.09410 -0.11324 -0.11693 D5 D6 D7 D8 D9 1 0.04828 0.09693 -0.11414 0.04453 0.09318 D10 D11 D12 D13 D14 1 -0.11789 0.00037 0.00501 -0.00553 0.00609 D15 D16 D17 D18 D19 1 0.01073 0.00018 -0.00461 0.00003 -0.01052 D20 D21 D22 D23 D24 1 -0.04822 -0.04453 0.11324 0.11693 -0.09779 D25 D26 D27 D28 D29 1 -0.09410 -0.09693 0.11414 -0.09318 0.11789 D30 D31 D32 D33 D34 1 0.04822 0.04453 -0.00037 -0.00609 0.00461 D35 D36 D37 D38 D39 1 0.00553 -0.00018 0.01052 -0.00501 -0.01073 D40 D41 D42 1 -0.00003 -0.04828 -0.04453 Angle between quadratic step and forces= 45.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443073 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00002 0.00000 0.00011 0.00011 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03003 R4 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R5 2.03402 0.00002 0.00000 0.00003 0.00003 2.03404 R6 4.04312 -0.00002 0.00000 0.00087 0.00087 4.04399 R7 2.02946 0.00001 0.00000 -0.00002 -0.00002 2.02944 R8 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R9 2.61044 0.00002 0.00000 0.00011 0.00011 2.61055 R10 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R13 2.03402 0.00002 0.00000 0.00003 0.00003 2.03404 R14 2.02946 0.00001 0.00000 -0.00002 -0.00002 2.02944 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R16 4.04312 -0.00002 0.00000 0.00087 0.00087 4.04399 A1 2.08866 0.00000 0.00000 -0.00056 -0.00056 2.08810 A2 2.07369 0.00001 0.00000 0.00070 0.00070 2.07439 A3 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A4 2.12367 0.00001 0.00000 0.00013 0.00012 2.12379 A5 2.04972 0.00000 0.00000 0.00018 0.00018 2.04990 A6 2.04975 0.00000 0.00000 0.00015 0.00015 2.04990 A7 1.80510 -0.00002 0.00000 -0.00068 -0.00069 1.80441 A8 2.08735 0.00001 0.00000 0.00075 0.00075 2.08810 A9 2.07476 0.00001 0.00000 -0.00037 -0.00037 2.07439 A10 1.76513 -0.00001 0.00000 -0.00108 -0.00107 1.76406 A11 1.59458 0.00000 0.00000 0.00055 0.00055 1.59513 A12 2.00141 0.00000 0.00000 0.00024 0.00024 2.00165 A13 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80441 A14 1.59624 -0.00001 0.00000 -0.00111 -0.00111 1.59513 A15 1.76340 -0.00001 0.00000 0.00066 0.00066 1.76406 A16 2.07369 0.00001 0.00000 0.00070 0.00070 2.07439 A17 2.08866 0.00000 0.00000 -0.00056 -0.00056 2.08810 A18 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A19 2.12367 0.00001 0.00000 0.00013 0.00012 2.12379 A20 2.04972 0.00000 0.00000 0.00018 0.00018 2.04990 A21 2.04975 0.00000 0.00000 0.00015 0.00015 2.04990 A22 2.08735 0.00001 0.00000 0.00075 0.00075 2.08810 A23 2.07476 0.00001 0.00000 -0.00037 -0.00037 2.07439 A24 2.00141 0.00000 0.00000 0.00024 0.00024 2.00165 A25 1.80428 -0.00001 0.00000 0.00014 0.00014 1.80441 A26 1.76340 -0.00001 0.00000 0.00066 0.00066 1.76406 A27 1.59624 -0.00001 0.00000 -0.00111 -0.00111 1.59513 A28 1.80510 -0.00002 0.00000 -0.00068 -0.00069 1.80441 A29 1.76513 -0.00001 0.00000 -0.00108 -0.00107 1.76406 A30 1.59458 0.00000 0.00000 0.00055 0.00055 1.59513 D1 3.07408 0.00000 0.00000 -0.00213 -0.00213 3.07195 D2 0.30730 -0.00003 0.00000 -0.00351 -0.00351 0.30379 D3 -0.59921 0.00002 0.00000 -0.00178 -0.00178 -0.60099 D4 2.91720 -0.00001 0.00000 -0.00316 -0.00316 2.91404 D5 -1.12631 -0.00003 0.00000 -0.00385 -0.00385 -1.13016 D6 -3.06957 -0.00001 0.00000 -0.00239 -0.00239 -3.07195 D7 0.60471 -0.00003 0.00000 -0.00373 -0.00373 0.60099 D8 1.64046 0.00000 0.00000 -0.00246 -0.00246 1.63800 D9 -0.30279 0.00002 0.00000 -0.00100 -0.00100 -0.30380 D10 -2.91170 0.00000 0.00000 -0.00234 -0.00234 -2.91404 D11 -0.00705 0.00002 0.00000 0.00705 0.00705 0.00000 D12 2.08921 0.00003 0.00000 0.00748 0.00748 2.09669 D13 -2.17803 0.00002 0.00000 0.00734 0.00734 -2.17069 D14 2.16355 0.00002 0.00000 0.00715 0.00715 2.17070 D15 -2.02338 0.00002 0.00000 0.00758 0.00758 -2.01580 D16 -0.00743 0.00002 0.00000 0.00744 0.00744 0.00000 D17 -2.10408 0.00002 0.00000 0.00739 0.00739 -2.09669 D18 -0.00782 0.00002 0.00000 0.00782 0.00782 0.00000 D19 2.00812 0.00002 0.00000 0.00768 0.00768 2.01580 D20 1.13294 0.00001 0.00000 -0.00278 -0.00278 1.13016 D21 -1.63384 -0.00002 0.00000 -0.00416 -0.00416 -1.63800 D22 -0.59921 0.00002 0.00000 -0.00178 -0.00178 -0.60099 D23 2.91720 -0.00001 0.00000 -0.00316 -0.00316 2.91404 D24 3.07408 0.00000 0.00000 -0.00213 -0.00213 3.07195 D25 0.30730 -0.00003 0.00000 -0.00351 -0.00351 0.30379 D26 -3.06957 -0.00001 0.00000 -0.00239 -0.00239 -3.07195 D27 0.60471 -0.00003 0.00000 -0.00373 -0.00373 0.60099 D28 -0.30279 0.00002 0.00000 -0.00100 -0.00100 -0.30380 D29 -2.91170 0.00000 0.00000 -0.00234 -0.00234 -2.91404 D30 1.13294 0.00001 0.00000 -0.00278 -0.00278 1.13016 D31 -1.63384 -0.00002 0.00000 -0.00416 -0.00416 -1.63800 D32 -0.00705 0.00002 0.00000 0.00705 0.00705 0.00000 D33 2.16355 0.00002 0.00000 0.00715 0.00715 2.17070 D34 -2.10408 0.00002 0.00000 0.00739 0.00739 -2.09669 D35 -2.17803 0.00002 0.00000 0.00734 0.00734 -2.17069 D36 -0.00743 0.00002 0.00000 0.00744 0.00744 0.00000 D37 2.00812 0.00002 0.00000 0.00768 0.00768 2.01580 D38 2.08921 0.00003 0.00000 0.00748 0.00748 2.09669 D39 -2.02338 0.00002 0.00000 0.00758 0.00758 -2.01580 D40 -0.00782 0.00002 0.00000 0.00782 0.00782 0.00000 D41 -1.12631 -0.00003 0.00000 -0.00385 -0.00385 -1.13016 D42 1.64046 0.00000 0.00000 -0.00246 -0.00246 1.63800 Item Value Threshold Converged? 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:03:57 2011.