Entering Link 1 = C:\G03W\l1.exe PID= 2844. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 22-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/transition state boat/Transition_state_boat_QST2_1st.ch k %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.3335 B2 1.50404 B3 1.54818 B4 1.50404 B5 1.3335 B6 1.08683 B7 1.09186 B8 1.09186 B9 1.08851 B10 1.08683 B11 1.08851 B12 1.09975 B13 1.09799 B14 1.09799 B15 1.09975 A1 125.30179 A2 112.68675 A3 112.68675 A4 125.30179 A5 121.86412 A6 118.9646 A7 115.72969 A8 121.66005 A9 121.86412 A10 121.66005 A11 109.77481 A12 109.7452 A13 109.61593 A14 108.18657 D1 -118.7738 D2 180. D3 118.7738 D4 179.6176 D5 -179.24729 D6 -60.49515 D7 0.66532 D8 -179.6176 D9 -0.66532 D10 120.57699 D11 3.68196 D12 -57.47163 D13 58.44525 ------------------------------ Transition_state_boat_QST2_1st ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 6 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50404 B2 1.3335 B3 3.60115 B4 2.54071 B5 1.50404 B6 1.09975 B7 1.09186 B8 1.09186 B9 1.09799 B10 1.09975 B11 1.09799 B12 1.08683 B13 1.08851 B14 1.08851 B15 1.08683 A1 125.30179 A2 142.88802 A3 145.79159 A4 34.20841 A5 108.18657 A6 115.72969 A7 118.9646 A8 109.7452 A9 109.77481 A10 109.61593 A11 121.86412 A12 121.66005 A13 121.66005 A14 121.86412 D1 144.81513 D2 118.7738 D3 0. D4 58.44525 D5 -60.49515 D6 -179.24729 D7 3.68196 D8 120.57699 D9 -57.47163 D10 -179.6176 D11 0.66532 D12 -0.66532 D13 179.6176 Iteration 1 RMS(Cart)= 0.14989106 RMS(Int)= 0.66583256 Iteration 2 RMS(Cart)= 0.14001061 RMS(Int)= 0.58932154 Iteration 3 RMS(Cart)= 0.12332097 RMS(Int)= 0.51818059 Iteration 4 RMS(Cart)= 0.09587547 RMS(Int)= 0.45372525 Iteration 5 RMS(Cart)= 0.08234383 RMS(Int)= 0.39435277 Iteration 6 RMS(Cart)= 0.07596732 RMS(Int)= 0.33911808 Iteration 7 RMS(Cart)= 0.07177256 RMS(Int)= 0.28794467 Iteration 8 RMS(Cart)= 0.06805069 RMS(Int)= 0.24138692 Iteration 9 RMS(Cart)= 0.06378912 RMS(Int)= 0.20094727 Iteration 10 RMS(Cart)= 0.05748126 RMS(Int)= 0.16798731 Iteration 11 RMS(Cart)= 0.05167225 RMS(Int)= 0.14314003 Iteration 12 RMS(Cart)= 0.04135735 RMS(Int)= 0.12717008 Iteration 13 RMS(Cart)= 0.02788975 RMS(Int)= 0.11650172 Iteration 14 RMS(Cart)= 0.02758517 RMS(Int)= 0.10886034 Iteration 15 RMS(Cart)= 0.02660722 RMS(Int)= 0.10416549 Iteration 16 RMS(Cart)= 0.02499923 RMS(Int)= 0.10225978 Iteration 17 RMS(Cart)= 0.00750842 RMS(Int)= 0.10218785 Iteration 18 RMS(Cart)= 0.00041962 RMS(Int)= 0.10219064 Iteration 19 RMS(Cart)= 0.00013061 RMS(Int)= 0.10219049 Iteration 20 RMS(Cart)= 0.00004359 RMS(Int)= 0.10219007 Iteration 21 RMS(Cart)= 0.00001562 RMS(Int)= 0.10218982 Iteration 22 RMS(Cart)= 0.00000577 RMS(Int)= 0.10218971 Iteration 23 RMS(Cart)= 0.00000216 RMS(Int)= 0.10218966 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.10218964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.38 1.3335 1.504 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.38 1.504 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 3.8128 1.5482 6.0213 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.38 1.504 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.38 1.3335 1.504 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 3.8128 6.0213 1.5482 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2141 121.8641 109.7748 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5533 121.6601 109.7452 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8213 116.4753 106.6398 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.7051 125.3018 125.3018 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1154 118.9646 115.7297 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1154 115.7297 118.9646 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.0514 112.6868 28.1013 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.2141 109.7748 121.8641 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.5534 109.7452 121.6601 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.598 108.1866 145.4315 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.5382 109.6159 96.0462 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8212 106.6398 116.4753 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.0514 112.6868 28.1013 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.5382 109.6159 96.0462 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.598 108.1866 145.4315 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.5534 109.7452 121.6601 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.2141 109.7748 121.8641 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8212 106.6398 116.4753 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.7051 125.3018 125.3018 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1154 115.7297 118.9646 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1154 118.9646 115.7297 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5533 121.6601 109.7452 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.2141 121.8641 109.7748 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8213 116.4753 106.6398 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.0514 28.1013 112.6868 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.598 145.4315 108.1866 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.5382 96.0462 109.6159 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.0514 28.1013 112.6868 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.5382 96.0462 109.6159 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.598 145.4315 108.1866 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.8478 179.6176 -120.577 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0919 0.3703 60.1541 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.5782 -0.6653 -3.682 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.6385 -179.9126 177.0491 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.7026 -118.7738 -26.1957 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.8478 120.577 -179.6176 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.5782 3.682 0.6653 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.3577 60.4952 153.0516 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0919 -60.1541 -0.3703 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.6385 -177.0491 179.9126 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.4063 -57.4716 -22.7516 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.6633 58.4453 137.9546 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.6633 -58.4453 -137.9546 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 37.9304 64.0831 19.2938 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -180.0 -180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.4063 57.4716 22.7516 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -37.9304 -64.0831 -19.2938 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.7026 118.7738 26.1957 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.3577 -60.4952 -153.0516 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.5782 -3.682 -0.6653 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.6385 177.0491 -179.9126 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.8478 -120.577 179.6176 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0919 60.1541 0.3703 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.5782 0.6653 3.682 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.8478 -179.6176 120.577 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.6385 179.9126 -177.0491 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0919 -0.3703 -60.1541 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.7026 26.1957 118.7738 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.3577 -153.0516 -60.4952 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.4064 22.7516 57.4716 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.6632 -137.9546 -58.4453 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.6632 137.9546 58.4453 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -37.9303 -19.2938 -64.0831 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.4064 -22.7516 -57.4716 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 180.0 -180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 37.9303 19.2938 64.0831 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.7026 -26.1957 -118.7738 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.3577 153.0516 60.4952 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509658 -0.336510 0.932781 2 6 0 0.379272 0.517779 2.008753 3 6 0 1.442209 1.264203 2.475168 4 6 0 1.102729 -2.516231 2.836348 5 6 0 2.165667 -1.769807 3.302763 6 6 0 2.035280 -0.915518 4.378735 7 1 0 -0.444727 -0.518500 0.431472 8 1 0 -0.576750 0.568932 2.533692 9 1 0 3.121689 -1.820960 2.777824 10 1 0 1.173653 -0.702895 5.017158 11 1 0 2.989666 -0.733529 4.880043 12 1 0 1.371286 -0.549134 0.294358 13 1 0 1.115164 2.159036 3.011447 14 1 0 2.471232 1.338912 2.113608 15 1 0 0.073707 -2.590940 3.197908 16 1 0 1.429775 -3.411065 2.300069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380046 0.000000 3 C 2.410579 1.380046 0.000000 4 C 2.954062 3.226998 3.812791 0.000000 5 C 3.226998 3.177847 3.226998 1.380046 0.000000 6 C 3.812791 3.226998 2.954062 2.410579 1.380046 7 H 1.093289 2.059287 3.303823 3.488406 4.077283 8 H 2.136124 1.091859 2.136124 3.525689 3.685379 9 H 3.525689 3.685379 3.525689 2.136124 1.091859 10 H 4.154187 3.342392 3.225416 2.837103 2.249788 11 H 4.678562 4.077283 3.488406 3.303823 2.059287 12 H 1.093249 2.249788 2.837103 3.225416 3.342392 13 H 3.303823 2.059286 1.093289 4.678562 4.077282 14 H 2.837105 2.249789 1.093249 4.154188 3.342393 15 H 3.225416 3.342393 4.154188 1.093249 2.249789 16 H 3.488406 4.077282 4.678562 1.093289 2.059286 6 7 8 9 10 6 C 0.000000 7 H 4.678562 0.000000 8 H 3.525689 2.370498 0.000000 9 H 2.136124 4.463305 4.410174 0.000000 10 H 1.093249 4.866381 3.293791 3.171676 0.000000 11 H 1.093289 5.624151 4.463305 2.370498 1.821440 12 H 4.154187 1.821440 3.171676 3.293791 4.729434 13 H 3.488406 4.032212 2.370498 4.463305 3.495275 14 H 3.225416 3.844785 3.171677 3.293792 3.779324 15 H 2.837105 3.495275 3.293792 3.171677 2.843285 16 H 3.303823 3.920758 4.463305 2.370498 3.844783 11 12 13 14 15 11 H 0.000000 12 H 4.866381 0.000000 13 H 3.920758 3.844783 0.000000 14 H 3.495275 2.843285 1.821439 0.000000 15 H 3.844785 3.779324 4.866382 4.729436 0.000000 16 H 4.032212 3.495275 5.624150 4.866382 1.821439 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762811 0.289504 -1.722977 2 6 0 -0.893197 1.143793 -0.647005 3 6 0 0.169740 1.890217 -0.180590 4 6 0 -0.169740 -1.890217 0.180590 5 6 0 0.893197 -1.143793 0.647005 6 6 0 0.762811 -0.289504 1.722977 7 1 0 -1.717197 0.107514 -2.224285 8 1 0 -1.849220 1.194946 -0.122066 9 1 0 1.849220 -1.194946 0.122066 10 1 0 -0.098816 -0.076881 2.361400 11 1 0 1.717197 -0.107514 2.224285 12 1 0 0.098816 0.076881 -2.361400 13 1 0 -0.157305 2.785051 0.355689 14 1 0 1.198762 1.964926 -0.542150 15 1 0 -1.198762 -1.964926 0.542150 16 1 0 0.157305 -2.785051 -0.355689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4579272 2.4652793 1.8038896 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.3862459221 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -231.514760141 A.U. after 11 cycles Convg = 0.2180D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17727 -11.17687 -11.17672 -11.17647 -11.17201 Alpha occ. eigenvalues -- -11.17172 -1.06884 -1.05466 -0.90930 -0.89507 Alpha occ. eigenvalues -- -0.74694 -0.74471 -0.63578 -0.63335 -0.60673 Alpha occ. eigenvalues -- -0.60139 -0.51627 -0.50732 -0.50105 -0.49565 Alpha occ. eigenvalues -- -0.43755 -0.34976 -0.21539 Alpha virt. eigenvalues -- 0.04925 0.19941 0.24904 0.28423 0.29079 Alpha virt. eigenvalues -- 0.31364 0.31566 0.32271 0.33733 0.37432 Alpha virt. eigenvalues -- 0.37765 0.39562 0.41659 0.52260 0.52655 Alpha virt. eigenvalues -- 0.58795 0.60219 0.86230 0.87578 0.92414 Alpha virt. eigenvalues -- 0.92454 0.96314 0.98996 1.03742 1.04137 Alpha virt. eigenvalues -- 1.05094 1.10509 1.10715 1.13843 1.14058 Alpha virt. eigenvalues -- 1.18226 1.23734 1.26756 1.29178 1.33045 Alpha virt. eigenvalues -- 1.33136 1.33220 1.37754 1.39034 1.39095 Alpha virt. eigenvalues -- 1.39826 1.48112 1.48290 1.57157 1.63142 Alpha virt. eigenvalues -- 1.67279 1.80660 1.80897 1.99588 2.08758 Alpha virt. eigenvalues -- 2.15283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283197 0.431687 -0.111887 0.062956 -0.005312 -0.003832 2 C 0.431687 5.207881 0.431687 -0.005312 -0.015769 -0.005312 3 C -0.111887 0.431687 5.283197 -0.003832 -0.005312 0.062956 4 C 0.062956 -0.005312 -0.003832 5.283197 0.431687 -0.111887 5 C -0.005312 -0.015769 -0.005312 0.431687 5.207881 0.431687 6 C -0.003832 -0.005312 0.062956 -0.111887 0.431687 5.283197 7 H 0.384616 -0.062478 0.004033 0.000365 0.000022 -0.000007 8 H -0.038226 0.408538 -0.038226 0.000095 0.000098 0.000095 9 H 0.000095 0.000098 0.000095 -0.038226 0.408538 -0.038226 10 H 0.000054 0.000057 -0.000945 -0.000367 -0.033545 0.389652 11 H -0.000007 0.000022 0.000365 0.004033 -0.062478 0.384616 12 H 0.389652 -0.033545 -0.000367 -0.000945 0.000057 0.000054 13 H 0.004033 -0.062478 0.384616 -0.000007 0.000022 0.000365 14 H -0.000367 -0.033545 0.389652 0.000054 0.000057 -0.000945 15 H -0.000945 0.000057 0.000054 0.389652 -0.033545 -0.000367 16 H 0.000365 0.000022 -0.000007 0.384616 -0.062478 0.004033 7 8 9 10 11 12 1 C 0.384616 -0.038226 0.000095 0.000054 -0.000007 0.389652 2 C -0.062478 0.408538 0.000098 0.000057 0.000022 -0.033545 3 C 0.004033 -0.038226 0.000095 -0.000945 0.000365 -0.000367 4 C 0.000365 0.000095 -0.038226 -0.000367 0.004033 -0.000945 5 C 0.000022 0.000098 0.408538 -0.033545 -0.062478 0.000057 6 C -0.000007 0.000095 -0.038226 0.389652 0.384616 0.000054 7 H 0.509005 -0.003155 0.000000 0.000000 0.000000 -0.027879 8 H -0.003155 0.440354 0.000003 0.000089 0.000000 0.001374 9 H 0.000000 0.000003 0.440354 0.001374 -0.003155 0.000089 10 H 0.000000 0.000089 0.001374 0.454687 -0.027879 0.000001 11 H 0.000000 0.000000 -0.003155 -0.027879 0.509005 0.000000 12 H -0.027879 0.001374 0.000089 0.000001 0.000000 0.454687 13 H -0.000137 -0.003155 0.000000 0.000013 -0.000001 0.000013 14 H 0.000013 0.001374 0.000089 0.000010 0.000013 0.000816 15 H 0.000013 0.000089 0.001374 0.000816 0.000013 0.000010 16 H -0.000001 0.000000 -0.003155 0.000013 -0.000137 0.000013 13 14 15 16 1 C 0.004033 -0.000367 -0.000945 0.000365 2 C -0.062478 -0.033545 0.000057 0.000022 3 C 0.384616 0.389652 0.000054 -0.000007 4 C -0.000007 0.000054 0.389652 0.384616 5 C 0.000022 0.000057 -0.033545 -0.062478 6 C 0.000365 -0.000945 -0.000367 0.004033 7 H -0.000137 0.000013 0.000013 -0.000001 8 H -0.003155 0.001374 0.000089 0.000000 9 H 0.000000 0.000089 0.001374 -0.003155 10 H 0.000013 0.000010 0.000816 0.000013 11 H -0.000001 0.000013 0.000013 -0.000137 12 H 0.000013 0.000816 0.000010 0.000013 13 H 0.509006 -0.027879 0.000000 0.000000 14 H -0.027879 0.454687 0.000001 0.000000 15 H 0.000000 0.000001 0.454687 -0.027879 16 H 0.000000 0.000000 -0.027879 0.509006 Mulliken atomic charges: 1 1 C -0.396081 2 C -0.261611 3 C -0.396081 4 C -0.396081 5 C -0.261611 6 C -0.396081 7 H 0.195589 8 H 0.230654 9 H 0.230654 10 H 0.215970 11 H 0.195589 12 H 0.215970 13 H 0.195589 14 H 0.215970 15 H 0.215970 16 H 0.195589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015479 2 C -0.030957 3 C 0.015479 4 C 0.015479 5 C -0.030957 6 C 0.015479 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): = 731.7146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5758 YY= -39.5036 ZZ= -38.5505 XY= 0.1121 XZ= -1.6396 YZ= 1.3940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3009 YY= -1.6270 ZZ= -0.6739 XY= 0.1121 XZ= -1.6396 YZ= 1.3940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.2397 YYYY= -462.6414 ZZZZ= -339.2081 XXXY= 30.1708 XXXZ= -71.5476 YYYX= 37.6564 YYYZ= 71.2700 ZZZX= -75.1646 ZZZY= 63.0631 XXYY= -108.3646 XXZZ= -85.5779 YYZZ= -155.2781 XXYZ= 17.7599 YYXZ= -35.6169 ZZXY= 13.3188 N-N= 2.113862459221D+02 E-N=-9.604514123282D+02 KE= 2.305910513694D+02 Symmetry AG KE= 1.140815519061D+02 Symmetry AU KE= 1.165094994633D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031438541 -0.018877431 -0.005556347 2 6 0.038413692 -0.006450570 -0.016531153 3 6 -0.009579077 0.018644492 0.030598397 4 6 0.009579077 -0.018644492 -0.030598397 5 6 -0.038413692 0.006450570 0.016531153 6 6 0.031438541 0.018877431 0.005556347 7 1 0.011036378 -0.017005614 0.006214596 8 1 0.009462713 0.007478659 -0.013482735 9 1 -0.009462713 -0.007478659 0.013482735 10 1 0.005022919 -0.013022123 -0.019261860 11 1 -0.011036378 0.017005614 -0.006214596 12 1 -0.005022919 0.013022123 0.019261860 13 1 0.013393486 -0.012959615 0.010113194 14 1 -0.019745614 -0.012249365 -0.005088801 15 1 0.019745614 0.012249365 0.005088801 16 1 -0.013393486 0.012959615 -0.010113194 ------------------------------------------------------------------- Cartesian Forces: Max 0.038413692 RMS 0.016955693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034047461 RMS 0.011673819 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.01883 0.00987 0.01050 0.00487 0.02056 Eigenvalues --- 0.02058 0.02146 0.02166 0.02354 0.02355 Eigenvalues --- 0.02908 0.03319 0.03345 0.03480 0.06835 Eigenvalues --- 0.06999 0.10169 0.10323 0.10624 0.10800 Eigenvalues --- 0.11321 0.12135 0.13372 0.13531 0.15970 Eigenvalues --- 0.15978 0.16723 0.21577 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34599 0.34599 0.43883 0.46073 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.03757 0.00176 0.00129 -0.03757 0.00000 R6 R7 R8 R9 R10 1 0.64189 -0.00176 -0.00129 -0.03757 -0.00129 R11 R12 R13 R14 R15 1 -0.00176 0.03757 0.00000 0.00129 0.00176 R16 A1 A2 A3 A4 1 -0.64189 -0.01243 -0.00424 -0.00863 0.00000 A5 A6 A7 A8 A9 1 -0.00251 0.00251 -0.08523 0.01243 0.00424 A10 A11 A12 A13 A14 1 0.01796 0.00239 0.00863 -0.08523 0.00239 A15 A16 A17 A18 A19 1 0.01796 0.00424 0.01243 0.00863 0.00000 A20 A21 A22 A23 A24 1 0.00251 -0.00251 -0.00424 -0.01243 -0.00863 A25 A26 A27 A28 A29 1 0.08523 -0.01796 -0.00239 0.08523 -0.00239 A30 D1 D2 D3 D4 1 -0.01796 0.06101 0.06094 -0.01158 -0.01166 D5 D6 D7 D8 D9 1 0.08433 0.06101 -0.01158 0.08425 0.06094 D10 D11 D12 D13 D14 1 -0.01166 0.00000 0.03680 0.09181 -0.09181 D15 D16 D17 D18 D19 1 -0.05502 0.00000 -0.03680 0.00000 0.05502 D20 D21 D22 D23 D24 1 -0.08433 -0.08425 0.01158 0.01166 -0.06101 D25 D26 D27 D28 D29 1 -0.06094 0.01158 -0.06101 0.01166 -0.06094 D30 D31 D32 D33 D34 1 0.08433 0.08425 0.00000 0.03680 0.09181 D35 D36 D37 D38 D39 1 -0.09181 -0.05502 0.00000 -0.03680 0.00000 D40 D41 D42 1 0.05502 -0.08433 -0.08425 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03757 0.03757 0.00000 0.01883 2 R2 0.00176 0.00176 -0.01839 0.00987 3 R3 0.00129 0.00129 0.00000 0.01050 4 R4 -0.03757 -0.03757 0.00000 0.00487 5 R5 0.00000 0.00000 0.00000 0.02056 6 R6 0.64189 0.64189 -0.01155 0.02058 7 R7 -0.00176 -0.00176 0.00000 0.02146 8 R8 -0.00129 -0.00129 0.00000 0.02166 9 R9 -0.03757 -0.03757 -0.00588 0.02354 10 R10 -0.00129 -0.00129 0.00000 0.02355 11 R11 -0.00176 -0.00176 -0.01003 0.02908 12 R12 0.03757 0.03757 0.00000 0.03319 13 R13 0.00000 0.00000 0.00000 0.03345 14 R14 0.00129 0.00129 0.00000 0.03480 15 R15 0.00176 0.00176 0.00000 0.06835 16 R16 -0.64189 -0.64189 -0.01468 0.06999 17 A1 -0.01243 -0.01243 0.00000 0.10169 18 A2 -0.00424 -0.00424 0.00000 0.10323 19 A3 -0.00863 -0.00863 -0.00497 0.10624 20 A4 0.00000 0.00000 0.00000 0.10800 21 A5 -0.00251 -0.00251 0.00000 0.11321 22 A6 0.00251 0.00251 0.00000 0.12135 23 A7 -0.08523 -0.08523 -0.02076 0.13372 24 A8 0.01243 0.01243 0.00000 0.13531 25 A9 0.00424 0.00424 0.00000 0.15970 26 A10 0.01796 0.01796 0.00000 0.15978 27 A11 0.00239 0.00239 0.00000 0.16723 28 A12 0.00863 0.00863 0.03308 0.21577 29 A13 -0.08523 -0.08523 0.00000 0.34435 30 A14 0.00239 0.00239 -0.00950 0.34435 31 A15 0.01796 0.01796 -0.00026 0.34435 32 A16 0.00424 0.00424 -0.00167 0.34435 33 A17 0.01243 0.01243 -0.00001 0.34440 34 A18 0.00863 0.00863 0.00000 0.34440 35 A19 0.00000 0.00000 -0.01774 0.34440 36 A20 0.00251 0.00251 0.00000 0.34440 37 A21 -0.00251 -0.00251 -0.00296 0.34599 38 A22 -0.00424 -0.00424 -0.00976 0.34599 39 A23 -0.01243 -0.01243 0.01070 0.43883 40 A24 -0.00863 -0.00863 0.00000 0.46073 41 A25 0.08523 0.08523 0.00000 0.49094 42 A26 -0.01796 -0.01796 0.00000 0.49094 43 A27 -0.00239 -0.00239 0.000001000.00000 44 A28 0.08523 0.08523 0.000001000.00000 45 A29 -0.00239 -0.00239 0.000001000.00000 46 A30 -0.01796 -0.01796 0.000001000.00000 47 D1 0.06101 0.06101 0.000001000.00000 48 D2 0.06094 0.06094 0.000001000.00000 49 D3 -0.01158 -0.01158 0.000001000.00000 50 D4 -0.01166 -0.01166 0.000001000.00000 51 D5 0.08433 0.08433 0.000001000.00000 52 D6 0.06101 0.06101 0.000001000.00000 53 D7 -0.01158 -0.01158 0.000001000.00000 54 D8 0.08425 0.08425 0.000001000.00000 55 D9 0.06094 0.06094 0.000001000.00000 56 D10 -0.01166 -0.01166 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03680 0.03680 0.000001000.00000 59 D13 0.09181 0.09181 0.000001000.00000 60 D14 -0.09181 -0.09181 0.000001000.00000 61 D15 -0.05502 -0.05502 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03680 -0.03680 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05502 0.05502 0.000001000.00000 66 D20 -0.08433 -0.08433 0.000001000.00000 67 D21 -0.08425 -0.08425 0.000001000.00000 68 D22 0.01158 0.01158 0.000001000.00000 69 D23 0.01166 0.01166 0.000001000.00000 70 D24 -0.06101 -0.06101 0.000001000.00000 71 D25 -0.06094 -0.06094 0.000001000.00000 72 D26 0.01158 0.01158 0.000001000.00000 73 D27 -0.06101 -0.06101 0.000001000.00000 74 D28 0.01166 0.01166 0.000001000.00000 75 D29 -0.06094 -0.06094 0.000001000.00000 76 D30 0.08433 0.08433 0.000001000.00000 77 D31 0.08425 0.08425 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03680 0.03680 0.000001000.00000 80 D34 0.09181 0.09181 0.000001000.00000 81 D35 -0.09181 -0.09181 0.000001000.00000 82 D36 -0.05502 -0.05502 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03680 -0.03680 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05502 0.05502 0.000001000.00000 87 D41 -0.08433 -0.08433 0.000001000.00000 88 D42 -0.08425 -0.08425 0.000001000.00000 RFO step: Lambda0=1.882748191D-02 Lambda=-2.60656701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04542135 RMS(Int)= 0.00496686 Iteration 2 RMS(Cart)= 0.00752816 RMS(Int)= 0.00023855 Iteration 3 RMS(Cart)= 0.00001098 RMS(Int)= 0.00023846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60791 0.01035 0.00000 -0.00491 -0.00520 2.60271 R2 2.06602 -0.00965 0.00000 -0.00469 -0.00469 2.06133 R3 2.06594 -0.01774 0.00000 -0.00821 -0.00821 2.05773 R4 2.60791 0.01035 0.00000 0.01050 0.01030 2.61821 R5 2.06331 -0.01442 0.00000 -0.00643 -0.00643 2.05688 R6 7.20513 -0.02461 0.00000 -0.24728 -0.24751 6.95762 R7 2.06602 -0.00965 0.00000 -0.00396 -0.00396 2.06205 R8 2.06594 -0.01774 0.00000 -0.00768 -0.00768 2.05826 R9 2.60791 0.01035 0.00000 0.01050 0.01030 2.61821 R10 2.06594 -0.01774 0.00000 -0.00768 -0.00768 2.05826 R11 2.06602 -0.00965 0.00000 -0.00396 -0.00396 2.06205 R12 2.60791 0.01035 0.00000 -0.00491 -0.00520 2.60271 R13 2.06331 -0.01442 0.00000 -0.00643 -0.00643 2.05688 R14 2.06594 -0.01774 0.00000 -0.00821 -0.00821 2.05773 R15 2.06602 -0.00965 0.00000 -0.00469 -0.00469 2.06133 R16 7.20513 -0.02461 0.00000 0.01610 0.01667 7.22180 A1 1.95851 0.01474 0.00000 0.02288 0.02272 1.98122 A2 2.27858 -0.01561 0.00000 -0.01832 -0.01857 2.26002 A3 1.96910 0.00442 0.00000 0.00717 0.00716 1.97626 A4 2.12415 0.03405 0.00000 0.02190 0.02165 2.14580 A5 2.07896 -0.01708 0.00000 -0.01073 -0.01065 2.06830 A6 2.07896 -0.01708 0.00000 -0.01176 -0.01166 2.06730 A7 0.96083 -0.01190 0.00000 0.00748 0.00695 0.96778 A8 1.95850 0.01474 0.00000 0.01778 0.01841 1.97692 A9 2.27859 -0.01561 0.00000 -0.02006 -0.02020 2.25839 A10 2.40154 0.00097 0.00000 -0.00848 -0.00852 2.39302 A11 1.75472 -0.00528 0.00000 -0.00833 -0.00817 1.74655 A12 1.96910 0.00442 0.00000 0.00363 0.00333 1.97243 A13 0.96083 -0.01190 0.00000 0.00748 0.00695 0.96778 A14 1.75472 -0.00528 0.00000 -0.00833 -0.00817 1.74655 A15 2.40154 0.00097 0.00000 -0.00848 -0.00852 2.39302 A16 2.27859 -0.01561 0.00000 -0.02006 -0.02020 2.25839 A17 1.95850 0.01474 0.00000 0.01778 0.01841 1.97692 A18 1.96910 0.00442 0.00000 0.00363 0.00333 1.97243 A19 2.12415 0.03405 0.00000 0.02190 0.02165 2.14580 A20 2.07896 -0.01708 0.00000 -0.01176 -0.01166 2.06730 A21 2.07896 -0.01708 0.00000 -0.01073 -0.01065 2.06830 A22 2.27858 -0.01561 0.00000 -0.01832 -0.01857 2.26002 A23 1.95851 0.01474 0.00000 0.02288 0.02272 1.98122 A24 1.96910 0.00442 0.00000 0.00717 0.00716 1.97626 A25 0.96083 -0.01190 0.00000 -0.02748 -0.02749 0.93333 A26 2.40154 0.00097 0.00000 -0.00111 -0.00106 2.40047 A27 1.75472 -0.00528 0.00000 -0.00735 -0.00746 1.74726 A28 0.96083 -0.01190 0.00000 -0.02748 -0.02749 0.93333 A29 1.75472 -0.00528 0.00000 -0.00735 -0.00746 1.74726 A30 2.40154 0.00097 0.00000 -0.00111 -0.00106 2.40047 D1 -2.72006 -0.01281 0.00000 -0.05028 -0.05032 -2.77038 D2 0.47284 -0.00961 0.00000 -0.03648 -0.03641 0.43643 D3 -0.02755 -0.00032 0.00000 -0.01393 -0.01412 -0.04166 D4 -3.11783 0.00288 0.00000 -0.00013 -0.00020 -3.11803 D5 -1.23399 0.00670 0.00000 0.00388 0.00439 -1.22960 D6 2.72006 0.01281 0.00000 0.02524 0.02554 2.74560 D7 0.02755 0.00032 0.00000 0.01868 0.01857 0.04612 D8 1.85629 0.00350 0.00000 -0.00989 -0.00949 1.84680 D9 -0.47284 0.00961 0.00000 0.01147 0.01166 -0.46119 D10 3.11783 -0.00288 0.00000 0.00491 0.00469 3.12252 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.82740 -0.01124 0.00000 -0.02213 -0.02209 -0.84949 D13 1.65219 -0.01024 0.00000 -0.04523 -0.04487 1.60732 D14 -1.65219 0.01024 0.00000 0.04523 0.04487 -1.60732 D15 0.66201 -0.00100 0.00000 0.02310 0.02278 0.68479 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82740 0.01124 0.00000 0.02213 0.02209 0.84949 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.66201 0.00100 0.00000 -0.02310 -0.02278 -0.68479 D20 1.23399 -0.00670 0.00000 -0.00388 -0.00439 1.22960 D21 -1.85629 -0.00350 0.00000 0.00989 0.00949 -1.84680 D22 -0.02755 -0.00032 0.00000 -0.01868 -0.01857 -0.04612 D23 -3.11783 0.00288 0.00000 -0.00491 -0.00469 -3.12252 D24 -2.72006 -0.01281 0.00000 -0.02524 -0.02554 -2.74560 D25 0.47284 -0.00961 0.00000 -0.01147 -0.01166 0.46119 D26 0.02755 0.00032 0.00000 0.01393 0.01412 0.04166 D27 2.72006 0.01281 0.00000 0.05028 0.05032 2.77038 D28 3.11783 -0.00288 0.00000 0.00013 0.00020 3.11803 D29 -0.47284 0.00961 0.00000 0.03648 0.03641 -0.43643 D30 1.23399 -0.00670 0.00000 -0.03848 -0.03822 1.19577 D31 -1.85629 -0.00350 0.00000 -0.02468 -0.02431 -1.88060 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82740 0.01124 0.00000 0.00703 0.00680 0.83420 D34 -1.65218 0.01024 0.00000 0.00756 0.00749 -1.64469 D35 1.65218 -0.01024 0.00000 -0.00756 -0.00749 1.64469 D36 -0.66201 0.00100 0.00000 -0.00052 -0.00069 -0.66270 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82740 -0.01124 0.00000 -0.00703 -0.00680 -0.83420 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.66201 -0.00100 0.00000 0.00052 0.00069 0.66270 D41 -1.23399 0.00670 0.00000 0.03848 0.03822 -1.19577 D42 1.85629 0.00350 0.00000 0.02468 0.02431 1.88060 Item Value Threshold Converged? Maximum Force 0.034047 0.000450 NO RMS Force 0.011674 0.000300 NO Maximum Displacement 0.146998 0.001800 NO RMS Displacement 0.052206 0.001200 NO Predicted change in Energy=-1.609339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498843 -0.371304 0.927230 2 6 0 0.386252 0.474470 2.008400 3 6 0 1.453747 1.200270 2.511654 4 6 0 1.091192 -2.452299 2.799861 5 6 0 2.158687 -1.726498 3.303116 6 6 0 2.046096 -0.880725 4.384285 7 1 0 -0.452089 -0.575156 0.433230 8 1 0 -0.569125 0.530337 2.526926 9 1 0 3.114063 -1.782365 2.784589 10 1 0 1.181977 -0.671945 5.013110 11 1 0 2.997028 -0.676873 4.878286 12 1 0 1.362961 -0.580084 0.298406 13 1 0 1.147291 2.081249 3.077925 14 1 0 2.479393 1.261924 2.150309 15 1 0 0.065546 -2.513952 3.161207 16 1 0 1.397648 -3.333277 2.233591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377294 0.000000 3 C 2.427362 1.385495 0.000000 4 C 2.861497 3.112768 3.681816 0.000000 5 C 3.199447 3.108388 3.112768 1.385495 0.000000 6 C 3.821613 3.199447 2.861497 2.427362 1.377294 7 H 1.090809 2.070191 3.332296 3.392098 4.046972 8 H 2.124274 1.088455 2.130975 3.424509 3.624463 9 H 3.504319 3.624463 3.424509 2.130975 1.088455 10 H 4.153489 3.312963 3.136292 2.841896 2.233859 11 H 4.684564 4.046972 3.392098 3.332296 2.070191 12 H 1.088903 2.233859 2.841896 3.136292 3.312963 13 H 3.325806 2.074802 1.091192 4.542413 3.946209 14 H 2.843577 2.240862 1.089184 4.018018 3.219081 15 H 3.125594 3.219081 4.018018 1.089184 2.240862 16 H 3.359719 3.946209 4.542413 1.091192 2.074802 6 7 8 9 10 6 C 0.000000 7 H 4.684564 0.000000 8 H 3.504319 2.370522 0.000000 9 H 2.124274 4.438884 4.356702 0.000000 10 H 1.088903 4.863624 3.270007 3.151554 0.000000 11 H 1.090809 5.627191 4.438884 2.370522 1.820058 12 H 4.153489 1.820058 3.151554 3.270007 4.719071 13 H 3.359719 4.075403 2.378026 4.345314 3.365445 14 H 3.125594 3.862229 3.157613 3.173770 3.690361 15 H 2.843577 3.386553 3.173770 3.157613 2.840591 16 H 3.325806 3.777573 4.345314 2.378026 3.854209 11 12 13 14 15 11 H 0.000000 12 H 4.863624 0.000000 13 H 3.777573 3.854209 0.000000 14 H 3.386553 2.840591 1.818312 0.000000 15 H 3.862229 3.690361 4.721544 4.594107 0.000000 16 H 4.075403 3.365445 5.485678 4.721544 1.818312 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773626 0.254710 -1.728527 2 6 0 -0.886217 1.100484 -0.647358 3 6 0 0.181277 1.826285 -0.144104 4 6 0 -0.181277 -1.826285 0.144104 5 6 0 0.886217 -1.100484 0.647358 6 6 0 0.773626 -0.254710 1.728527 7 1 0 -1.724559 0.050859 -2.222528 8 1 0 -1.841594 1.156351 -0.128831 9 1 0 1.841594 -1.156351 0.128831 10 1 0 -0.090492 -0.045930 2.357352 11 1 0 1.724559 -0.050859 2.222528 12 1 0 0.090492 0.045930 -2.357352 13 1 0 -0.125178 2.707263 0.422167 14 1 0 1.206923 1.887938 -0.505449 15 1 0 -1.206923 -1.887938 0.505449 16 1 0 0.125178 -2.707263 -0.422167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354251 2.6025194 1.8660622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1926498475 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.531000198 A.U. after 11 cycles Convg = 0.1846D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024809566 -0.019196065 -0.000311701 2 6 0.035806343 0.000392204 -0.012439012 3 6 -0.011430995 0.011691280 0.026876778 4 6 0.011430995 -0.011691280 -0.026876778 5 6 -0.035806343 -0.000392204 0.012439012 6 6 0.024809566 0.019196065 0.000311701 7 1 0.010034508 -0.014808964 0.006376825 8 1 0.007216067 0.007490318 -0.011502954 9 1 -0.007216067 -0.007490318 0.011502954 10 1 0.003669693 -0.011798815 -0.016137490 11 1 -0.010034508 0.014808964 -0.006376825 12 1 -0.003669693 0.011798815 0.016137490 13 1 0.010929033 -0.012865358 0.008397010 14 1 -0.016890867 -0.010316792 -0.005642850 15 1 0.016890867 0.010316792 0.005642850 16 1 -0.010929033 0.012865358 -0.008397010 ------------------------------------------------------------------- Cartesian Forces: Max 0.035806343 RMS 0.014725397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027649702 RMS 0.010121604 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 --- 0.01968 0.00496 0.01040 0.00226 0.02058 Eigenvalues --- 0.02132 0.02189 0.02316 0.02330 0.02356 Eigenvalues --- 0.02882 0.03300 0.03323 0.03454 0.06800 Eigenvalues --- 0.06925 0.10150 0.10190 0.10571 0.10751 Eigenvalues --- 0.11447 0.12242 0.13332 0.13587 0.15957 Eigenvalues --- 0.15966 0.16859 0.21794 0.34399 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34472 0.34599 0.34627 0.43700 0.46116 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03735 -0.00173 -0.00123 0.03764 0.00005 R6 R7 R8 R9 R10 1 -0.64357 0.00180 0.00136 0.03764 0.00136 R11 R12 R13 R14 R15 1 0.00180 -0.03735 0.00005 -0.00123 -0.00173 R16 A1 A2 A3 A4 1 0.64399 0.01041 0.00266 0.00945 -0.00220 A5 A6 A7 A8 A9 1 0.00320 -0.00096 0.08577 -0.01054 -0.00514 A10 A11 A12 A13 A14 1 -0.01934 -0.00145 -0.00948 0.08577 -0.00145 A15 A16 A17 A18 A19 1 -0.01934 -0.00514 -0.01054 -0.00948 -0.00220 A20 A21 A22 A23 A24 1 -0.00096 0.00320 0.00266 0.01041 0.00945 A25 A26 A27 A28 A29 1 -0.08221 0.01695 0.00180 -0.08221 0.00180 A30 D1 D2 D3 D4 1 0.01695 -0.05892 -0.05978 0.01126 0.01040 D5 D6 D7 D8 D9 1 -0.08367 -0.06206 0.01055 -0.08267 -0.06106 D10 D11 D12 D13 D14 1 0.01155 0.00000 -0.03707 -0.09135 0.09135 D15 D16 D17 D18 D19 1 0.05428 0.00000 0.03707 0.00000 -0.05428 D20 D21 D22 D23 D24 1 0.08367 0.08267 -0.01055 -0.01155 0.06206 D25 D26 D27 D28 D29 1 0.06106 -0.01126 0.05892 -0.01040 0.05978 D30 D31 D32 D33 D34 1 -0.08133 -0.08219 0.00000 -0.03742 -0.09090 D35 D36 D37 D38 D39 1 0.09090 0.05348 0.00000 0.03742 0.00000 D40 D41 D42 1 -0.05348 0.08133 0.08219 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03735 -0.03735 -0.00416 0.01968 2 R2 0.00173 -0.00173 0.00000 0.00496 3 R3 0.00123 -0.00123 0.00000 0.01040 4 R4 -0.03764 0.03764 -0.01954 0.00226 5 R5 -0.00005 0.00005 0.00000 0.02058 6 R6 0.64357 -0.64357 -0.00467 0.02132 7 R7 -0.00180 0.00180 0.00000 0.02189 8 R8 -0.00136 0.00136 0.00412 0.02316 9 R9 -0.03764 0.03764 0.00767 0.02330 10 R10 -0.00136 0.00136 0.00000 0.02356 11 R11 -0.00180 0.00180 -0.00857 0.02882 12 R12 0.03735 -0.03735 0.00000 0.03300 13 R13 -0.00005 0.00005 0.00151 0.03323 14 R14 0.00123 -0.00123 0.00000 0.03454 15 R15 0.00173 -0.00173 0.00000 0.06800 16 R16 -0.64399 0.64399 -0.01233 0.06925 17 A1 -0.01041 0.01041 0.00000 0.10150 18 A2 -0.00266 0.00266 -0.00181 0.10190 19 A3 -0.00945 0.00945 -0.00390 0.10571 20 A4 0.00220 -0.00220 0.00000 0.10751 21 A5 -0.00320 0.00320 0.00000 0.11447 22 A6 0.00096 -0.00096 0.00135 0.12242 23 A7 -0.08577 0.08577 -0.01769 0.13332 24 A8 0.01054 -0.01054 0.00000 0.13587 25 A9 0.00514 -0.00514 0.00000 0.15957 26 A10 0.01934 -0.01934 0.00002 0.15966 27 A11 0.00145 -0.00145 0.00000 0.16859 28 A12 0.00948 -0.00948 0.02767 0.21794 29 A13 -0.08577 0.08577 -0.01211 0.34399 30 A14 0.00145 -0.00145 -0.00013 0.34435 31 A15 0.01934 -0.01934 0.00000 0.34435 32 A16 0.00514 -0.00514 0.00000 0.34435 33 A17 0.01054 -0.01054 0.00004 0.34440 34 A18 0.00948 -0.00948 0.00000 0.34440 35 A19 0.00220 -0.00220 0.00000 0.34440 36 A20 0.00096 -0.00096 -0.01016 0.34472 37 A21 -0.00320 0.00320 0.00000 0.34599 38 A22 -0.00266 0.00266 -0.01071 0.34627 39 A23 -0.01041 0.01041 0.00829 0.43700 40 A24 -0.00945 0.00945 0.00319 0.46116 41 A25 0.08221 -0.08221 0.00000 0.49094 42 A26 -0.01695 0.01695 0.00000 0.49094 43 A27 -0.00180 0.00180 0.000001000.00000 44 A28 0.08221 -0.08221 0.000001000.00000 45 A29 -0.00180 0.00180 0.000001000.00000 46 A30 -0.01695 0.01695 0.000001000.00000 47 D1 0.05892 -0.05892 0.000001000.00000 48 D2 0.05978 -0.05978 0.000001000.00000 49 D3 -0.01126 0.01126 0.000001000.00000 50 D4 -0.01040 0.01040 0.000001000.00000 51 D5 0.08367 -0.08367 0.000001000.00000 52 D6 0.06206 -0.06206 0.000001000.00000 53 D7 -0.01055 0.01055 0.000001000.00000 54 D8 0.08267 -0.08267 0.000001000.00000 55 D9 0.06106 -0.06106 0.000001000.00000 56 D10 -0.01155 0.01155 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03707 -0.03707 0.000001000.00000 59 D13 0.09135 -0.09135 0.000001000.00000 60 D14 -0.09135 0.09135 0.000001000.00000 61 D15 -0.05428 0.05428 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03707 0.03707 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05428 -0.05428 0.000001000.00000 66 D20 -0.08367 0.08367 0.000001000.00000 67 D21 -0.08267 0.08267 0.000001000.00000 68 D22 0.01055 -0.01055 0.000001000.00000 69 D23 0.01155 -0.01155 0.000001000.00000 70 D24 -0.06206 0.06206 0.000001000.00000 71 D25 -0.06106 0.06106 0.000001000.00000 72 D26 0.01126 -0.01126 0.000001000.00000 73 D27 -0.05892 0.05892 0.000001000.00000 74 D28 0.01040 -0.01040 0.000001000.00000 75 D29 -0.05978 0.05978 0.000001000.00000 76 D30 0.08133 -0.08133 0.000001000.00000 77 D31 0.08219 -0.08219 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03742 -0.03742 0.000001000.00000 80 D34 0.09090 -0.09090 0.000001000.00000 81 D35 -0.09090 0.09090 0.000001000.00000 82 D36 -0.05348 0.05348 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03742 0.03742 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05348 -0.05348 0.000001000.00000 87 D41 -0.08133 0.08133 0.000001000.00000 88 D42 -0.08219 0.08219 0.000001000.00000 RFO step: Lambda0=2.052702477D-02 Lambda=-2.53065940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.060 Iteration 1 RMS(Cart)= 0.03892238 RMS(Int)= 0.00190792 Iteration 2 RMS(Cart)= 0.00270542 RMS(Int)= 0.00011686 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00011685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60271 0.01058 0.00000 -0.01086 -0.01072 2.59198 R2 2.06133 -0.00887 0.00000 -0.00150 -0.00150 2.05984 R3 2.05773 -0.01449 0.00000 -0.00143 -0.00143 2.05630 R4 2.61821 0.00437 0.00000 0.01102 0.01112 2.62932 R5 2.05688 -0.01143 0.00000 -0.00069 -0.00069 2.05620 R6 6.95762 -0.02306 0.00000 -0.21836 -0.21849 6.73913 R7 2.06205 -0.00910 0.00000 -0.00046 -0.00046 2.06159 R8 2.05826 -0.01462 0.00000 -0.00065 -0.00065 2.05761 R9 2.61821 0.00437 0.00000 0.01102 0.01112 2.62932 R10 2.05826 -0.01462 0.00000 -0.00065 -0.00065 2.05761 R11 2.06205 -0.00910 0.00000 -0.00046 -0.00046 2.06159 R12 2.60271 0.01058 0.00000 -0.01086 -0.01072 2.59198 R13 2.05688 -0.01143 0.00000 -0.00069 -0.00069 2.05620 R14 2.05773 -0.01449 0.00000 -0.00143 -0.00143 2.05630 R15 2.06133 -0.00887 0.00000 -0.00150 -0.00150 2.05984 R16 7.22180 -0.02633 0.00000 0.16355 0.16350 7.38530 A1 1.98122 0.01224 0.00000 0.00602 0.00595 1.98717 A2 2.26002 -0.01382 0.00000 -0.00258 -0.00281 2.25721 A3 1.97626 0.00441 0.00000 0.00418 0.00418 1.98045 A4 2.14580 0.02765 0.00000 0.00198 0.00209 2.14789 A5 2.06830 -0.01378 0.00000 -0.00028 -0.00034 2.06796 A6 2.06730 -0.01401 0.00000 -0.00185 -0.00191 2.06539 A7 0.96778 -0.01027 0.00000 0.02369 0.02390 0.99168 A8 1.97692 0.01264 0.00000 -0.00035 -0.00025 1.97667 A9 2.25839 -0.01382 0.00000 -0.00492 -0.00513 2.25326 A10 2.39302 0.00137 0.00000 -0.00632 -0.00660 2.38642 A11 1.74655 -0.00552 0.00000 -0.00192 -0.00179 1.74476 A12 1.97243 0.00440 0.00000 -0.00131 -0.00138 1.97106 A13 0.96778 -0.01027 0.00000 0.02369 0.02390 0.99168 A14 1.74655 -0.00552 0.00000 -0.00192 -0.00179 1.74476 A15 2.39302 0.00137 0.00000 -0.00632 -0.00660 2.38642 A16 2.25839 -0.01382 0.00000 -0.00492 -0.00513 2.25326 A17 1.97692 0.01264 0.00000 -0.00035 -0.00025 1.97667 A18 1.97243 0.00440 0.00000 -0.00131 -0.00138 1.97106 A19 2.14580 0.02765 0.00000 0.00198 0.00209 2.14789 A20 2.06730 -0.01401 0.00000 -0.00185 -0.00191 2.06539 A21 2.06830 -0.01378 0.00000 -0.00028 -0.00034 2.06796 A22 2.26002 -0.01382 0.00000 -0.00258 -0.00281 2.25721 A23 1.98122 0.01224 0.00000 0.00602 0.00595 1.98717 A24 1.97626 0.00441 0.00000 0.00418 0.00418 1.98045 A25 0.93333 -0.00991 0.00000 -0.02602 -0.02569 0.90764 A26 2.40047 0.00026 0.00000 0.00437 0.00418 2.40465 A27 1.74726 -0.00476 0.00000 -0.00107 -0.00109 1.74617 A28 0.93333 -0.00991 0.00000 -0.02602 -0.02569 0.90764 A29 1.74726 -0.00476 0.00000 -0.00107 -0.00109 1.74617 A30 2.40047 0.00026 0.00000 0.00437 0.00418 2.40465 D1 -2.77038 -0.01156 0.00000 -0.02505 -0.02490 -2.79528 D2 0.43643 -0.00833 0.00000 -0.02214 -0.02204 0.41439 D3 -0.04166 -0.00096 0.00000 -0.00084 -0.00090 -0.04257 D4 -3.11803 0.00227 0.00000 0.00207 0.00195 -3.11608 D5 -1.22960 0.00765 0.00000 -0.01952 -0.01953 -1.24914 D6 2.74560 0.01235 0.00000 -0.01097 -0.01109 2.73450 D7 0.04612 0.00117 0.00000 0.00744 0.00738 0.05350 D8 1.84680 0.00443 0.00000 -0.02237 -0.02233 1.82447 D9 -0.46119 0.00913 0.00000 -0.01383 -0.01389 -0.47508 D10 3.12252 -0.00205 0.00000 0.00458 0.00458 3.12711 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.84949 -0.00955 0.00000 -0.01352 -0.01345 -0.86294 D13 1.60732 -0.00840 0.00000 -0.03016 -0.03010 1.57722 D14 -1.60732 0.00840 0.00000 0.03016 0.03010 -1.57722 D15 0.68479 -0.00115 0.00000 0.01663 0.01665 0.70144 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.84949 0.00955 0.00000 0.01352 0.01345 0.86294 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.68479 0.00115 0.00000 -0.01663 -0.01665 -0.70144 D20 1.22960 -0.00765 0.00000 0.01952 0.01953 1.24914 D21 -1.84680 -0.00443 0.00000 0.02237 0.02233 -1.82447 D22 -0.04612 -0.00117 0.00000 -0.00744 -0.00738 -0.05350 D23 -3.12252 0.00205 0.00000 -0.00458 -0.00458 -3.12711 D24 -2.74560 -0.01235 0.00000 0.01097 0.01109 -2.73450 D25 0.46119 -0.00913 0.00000 0.01383 0.01389 0.47508 D26 0.04166 0.00096 0.00000 0.00084 0.00090 0.04257 D27 2.77038 0.01156 0.00000 0.02505 0.02490 2.79528 D28 3.11803 -0.00227 0.00000 -0.00207 -0.00195 3.11608 D29 -0.43643 0.00833 0.00000 0.02214 0.02204 -0.41439 D30 1.19577 -0.00537 0.00000 -0.02925 -0.02918 1.16659 D31 -1.88060 -0.00215 0.00000 -0.02633 -0.02633 -1.90693 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.83420 0.00994 0.00000 -0.00872 -0.00889 0.82531 D34 -1.64469 0.00913 0.00000 -0.02334 -0.02336 -1.66805 D35 1.64469 -0.00913 0.00000 0.02334 0.02336 1.66805 D36 -0.66270 0.00081 0.00000 0.01462 0.01447 -0.64823 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.83420 -0.00994 0.00000 0.00872 0.00889 -0.82531 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66270 -0.00081 0.00000 -0.01462 -0.01447 0.64823 D41 -1.19577 0.00537 0.00000 0.02925 0.02918 -1.16659 D42 1.88060 0.00215 0.00000 0.02633 0.02633 1.90693 Item Value Threshold Converged? Maximum Force 0.027650 0.000450 NO RMS Force 0.010122 0.000300 NO Maximum Displacement 0.118649 0.001800 NO RMS Displacement 0.040872 0.001200 NO Predicted change in Energy=-9.692091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476687 -0.371213 0.889354 2 6 0 0.373873 0.444312 1.987392 3 6 0 1.453999 1.142481 2.518257 4 6 0 1.090940 -2.394510 2.793259 5 6 0 2.171066 -1.696340 3.324124 6 6 0 2.068252 -0.880815 4.422162 7 1 0 -0.475235 -0.569345 0.396679 8 1 0 -0.581861 0.500438 2.504469 9 1 0 3.126800 -1.752466 2.807047 10 1 0 1.204010 -0.676564 5.050998 11 1 0 3.020173 -0.682684 4.914837 12 1 0 1.340929 -0.575464 0.260518 13 1 0 1.158088 2.018776 3.096801 14 1 0 2.479582 1.199138 2.156952 15 1 0 0.065357 -2.451166 3.154564 16 1 0 1.386851 -3.270805 2.214715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371619 0.000000 3 C 2.428937 1.391377 0.000000 4 C 2.845328 3.036859 3.566195 0.000000 5 C 3.248844 3.098249 3.036859 1.391377 0.000000 6 C 3.908133 3.248844 2.845328 2.428937 1.371619 7 H 1.090018 2.068538 3.339668 3.395250 4.104017 8 H 2.118701 1.088093 2.134744 3.355948 3.616113 9 H 3.550846 3.616113 3.355948 2.134744 1.088093 10 H 4.235743 3.366181 3.128290 2.839279 2.226484 11 H 4.771881 4.104017 3.395250 3.339668 2.068538 12 H 1.088148 2.226484 2.839279 3.128290 3.366181 13 H 3.324030 2.079596 1.090948 4.424222 3.857446 14 H 2.843307 2.243328 1.088840 3.904807 3.137079 15 H 3.102672 3.137079 3.904807 1.088840 2.243328 16 H 3.315510 3.857446 4.424222 1.090948 2.079596 6 7 8 9 10 6 C 0.000000 7 H 4.771881 0.000000 8 H 3.550846 2.366132 0.000000 9 H 2.118701 4.492694 4.349861 0.000000 10 H 1.088148 4.949146 3.325580 3.144837 0.000000 11 H 1.090018 5.713534 4.492694 2.366132 1.821270 12 H 4.235743 1.821270 3.144837 3.325580 4.793502 13 H 3.315510 4.081271 2.384037 4.264042 3.329543 14 H 3.102672 3.867432 3.159332 3.090870 3.677070 15 H 2.843307 3.382221 3.090870 3.159332 2.835878 16 H 3.324030 3.751067 4.264042 2.384037 3.848118 11 12 13 14 15 11 H 0.000000 12 H 4.949146 0.000000 13 H 3.751067 3.848118 0.000000 14 H 3.382221 2.835878 1.816994 0.000000 15 H 3.867432 3.677070 4.601932 4.488700 0.000000 16 H 4.081271 3.329543 5.367501 4.601932 1.816994 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795783 0.254801 -1.766404 2 6 0 -0.898596 1.070326 -0.668366 3 6 0 0.181529 1.768496 -0.137501 4 6 0 -0.181529 -1.768496 0.137501 5 6 0 0.898596 -1.070326 0.668366 6 6 0 0.795783 -0.254801 1.766404 7 1 0 -1.747704 0.056669 -2.259079 8 1 0 -1.854330 1.126452 -0.151289 9 1 0 1.854330 -1.126452 0.151289 10 1 0 -0.068459 -0.050550 2.395240 11 1 0 1.747704 -0.056669 2.259079 12 1 0 0.068459 0.050550 -2.395240 13 1 0 -0.114381 2.644790 0.441043 14 1 0 1.207112 1.825152 -0.498806 15 1 0 -1.207112 -1.825152 0.498806 16 1 0 0.114381 -2.644790 -0.441043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889261 2.6078001 1.8775149 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.6190380539 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.531933922 A.U. after 10 cycles Convg = 0.4442D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022373514 -0.021433397 -0.000709368 2 6 0.038297297 0.006148530 -0.006181714 3 6 -0.014149943 0.012338214 0.025116048 4 6 0.014149943 -0.012338214 -0.025116048 5 6 -0.038297297 -0.006148530 0.006181714 6 6 0.022373514 0.021433397 0.000709368 7 1 0.009770258 -0.014721943 0.005761973 8 1 0.007188886 0.007745552 -0.010888405 9 1 -0.007188886 -0.007745552 0.010888405 10 1 0.003528997 -0.011235816 -0.015669296 11 1 -0.009770258 0.014721943 -0.005761973 12 1 -0.003528997 0.011235816 0.015669296 13 1 0.010235946 -0.012905607 0.007783933 14 1 -0.016652758 -0.009913036 -0.005796831 15 1 0.016652758 0.009913036 0.005796831 16 1 -0.010235946 0.012905607 -0.007783933 ------------------------------------------------------------------- Cartesian Forces: Max 0.038297297 RMS 0.014701745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028253162 RMS 0.009991447 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.01894 0.00636 0.01038 0.00497 0.01991 Eigenvalues --- 0.02039 0.02273 0.02329 0.02356 0.02396 Eigenvalues --- 0.02838 0.03207 0.03360 0.03538 0.06793 Eigenvalues --- 0.06932 0.10014 0.10177 0.10734 0.10736 Eigenvalues --- 0.11440 0.12222 0.13394 0.13630 0.15954 Eigenvalues --- 0.15964 0.16887 0.21669 0.34411 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34466 0.34599 0.34620 0.43612 0.46146 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03688 -0.00166 -0.00111 0.03757 0.00015 R6 R7 R8 R9 R10 1 -0.64243 0.00187 0.00148 0.03757 0.00148 R11 R12 R13 R14 R15 1 0.00187 -0.03688 0.00015 -0.00111 -0.00166 R16 A1 A2 A3 A4 1 0.64459 0.01001 0.00094 0.00958 -0.00536 A5 A6 A7 A8 A9 1 0.00476 0.00073 0.08835 -0.01048 -0.00685 A10 A11 A12 A13 A14 1 -0.02151 -0.00066 -0.00969 0.08835 -0.00066 A15 A16 A17 A18 A19 1 -0.02151 -0.00685 -0.01048 -0.00969 -0.00536 A20 A21 A22 A23 A24 1 0.00073 0.00476 0.00094 0.01001 0.00958 A25 A26 A27 A28 A29 1 -0.07950 0.01569 0.00160 -0.07950 0.00160 A30 D1 D2 D3 D4 1 0.01569 -0.05656 -0.05884 0.01162 0.00934 D5 D6 D7 D8 D9 1 -0.08578 -0.06457 0.00970 -0.08336 -0.06214 D10 D11 D12 D13 D14 1 0.01212 0.00000 -0.03703 -0.09165 0.09165 D15 D16 D17 D18 D19 1 0.05463 0.00000 0.03703 0.00000 -0.05463 D20 D21 D22 D23 D24 1 0.08578 0.08336 -0.00970 -0.01212 0.06457 D25 D26 D27 D28 D29 1 0.06214 -0.01162 0.05656 -0.00934 0.05884 D30 D31 D32 D33 D34 1 -0.07984 -0.08211 0.00000 -0.03800 -0.09070 D35 D36 D37 D38 D39 1 0.09070 0.05269 0.00000 0.03800 0.00000 D40 D41 D42 1 -0.05269 0.07984 0.08211 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03688 -0.03688 -0.01043 0.01894 2 R2 0.00166 -0.00166 -0.01859 0.00636 3 R3 0.00111 -0.00111 0.00000 0.01038 4 R4 -0.03757 0.03757 0.00000 0.00497 5 R5 -0.00015 0.00015 0.00000 0.01991 6 R6 0.64243 -0.64243 -0.00571 0.02039 7 R7 -0.00187 0.00187 0.00000 0.02273 8 R8 -0.00148 0.00148 0.00376 0.02329 9 R9 -0.03757 0.03757 0.00000 0.02356 10 R10 -0.00148 0.00148 0.00765 0.02396 11 R11 -0.00187 0.00187 -0.00804 0.02838 12 R12 0.03688 -0.03688 0.00000 0.03207 13 R13 -0.00015 0.00015 0.00296 0.03360 14 R14 0.00111 -0.00111 0.00000 0.03538 15 R15 0.00166 -0.00166 0.00000 0.06793 16 R16 -0.64459 0.64459 -0.01205 0.06932 17 A1 -0.01001 0.01001 -0.00266 0.10014 18 A2 -0.00094 0.00094 0.00000 0.10177 19 A3 -0.00958 0.00958 0.00000 0.10734 20 A4 0.00536 -0.00536 -0.00338 0.10736 21 A5 -0.00476 0.00476 0.00000 0.11440 22 A6 -0.00073 0.00073 0.00311 0.12222 23 A7 -0.08835 0.08835 -0.01742 0.13394 24 A8 0.01048 -0.01048 0.00000 0.13630 25 A9 0.00685 -0.00685 0.00000 0.15954 26 A10 0.02151 -0.02151 -0.00016 0.15964 27 A11 0.00066 -0.00066 0.00000 0.16887 28 A12 0.00969 -0.00969 0.02667 0.21669 29 A13 -0.08835 0.08835 -0.01215 0.34411 30 A14 0.00066 -0.00066 -0.00043 0.34435 31 A15 0.02151 -0.02151 0.00000 0.34435 32 A16 0.00685 -0.00685 0.00000 0.34435 33 A17 0.01048 -0.01048 0.00030 0.34440 34 A18 0.00969 -0.00969 0.00000 0.34440 35 A19 0.00536 -0.00536 0.00000 0.34440 36 A20 -0.00073 0.00073 -0.00995 0.34466 37 A21 -0.00476 0.00476 0.00000 0.34599 38 A22 -0.00094 0.00094 -0.00976 0.34620 39 A23 -0.01001 0.01001 0.00753 0.43612 40 A24 -0.00958 0.00958 0.00761 0.46146 41 A25 0.07950 -0.07950 0.00000 0.49094 42 A26 -0.01569 0.01569 0.00000 0.49094 43 A27 -0.00160 0.00160 0.000001000.00000 44 A28 0.07950 -0.07950 0.000001000.00000 45 A29 -0.00160 0.00160 0.000001000.00000 46 A30 -0.01569 0.01569 0.000001000.00000 47 D1 0.05656 -0.05656 0.000001000.00000 48 D2 0.05884 -0.05884 0.000001000.00000 49 D3 -0.01162 0.01162 0.000001000.00000 50 D4 -0.00934 0.00934 0.000001000.00000 51 D5 0.08578 -0.08578 0.000001000.00000 52 D6 0.06457 -0.06457 0.000001000.00000 53 D7 -0.00970 0.00970 0.000001000.00000 54 D8 0.08336 -0.08336 0.000001000.00000 55 D9 0.06214 -0.06214 0.000001000.00000 56 D10 -0.01212 0.01212 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03703 -0.03703 0.000001000.00000 59 D13 0.09165 -0.09165 0.000001000.00000 60 D14 -0.09165 0.09165 0.000001000.00000 61 D15 -0.05463 0.05463 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03703 0.03703 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05463 -0.05463 0.000001000.00000 66 D20 -0.08578 0.08578 0.000001000.00000 67 D21 -0.08336 0.08336 0.000001000.00000 68 D22 0.00970 -0.00970 0.000001000.00000 69 D23 0.01212 -0.01212 0.000001000.00000 70 D24 -0.06457 0.06457 0.000001000.00000 71 D25 -0.06214 0.06214 0.000001000.00000 72 D26 0.01162 -0.01162 0.000001000.00000 73 D27 -0.05656 0.05656 0.000001000.00000 74 D28 0.00934 -0.00934 0.000001000.00000 75 D29 -0.05884 0.05884 0.000001000.00000 76 D30 0.07984 -0.07984 0.000001000.00000 77 D31 0.08211 -0.08211 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03800 -0.03800 0.000001000.00000 80 D34 0.09070 -0.09070 0.000001000.00000 81 D35 -0.09070 0.09070 0.000001000.00000 82 D36 -0.05269 0.05269 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03800 0.03800 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05269 -0.05269 0.000001000.00000 87 D41 -0.07984 0.07984 0.000001000.00000 88 D42 -0.08211 0.08211 0.000001000.00000 RFO step: Lambda0=2.356470034D-02 Lambda=-2.32278464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.03727853 RMS(Int)= 0.00373981 Iteration 2 RMS(Cart)= 0.00553310 RMS(Int)= 0.00012155 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00012149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59198 0.01480 0.00000 -0.00936 -0.00925 2.58273 R2 2.05984 -0.00846 0.00000 -0.00228 -0.00228 2.05755 R3 2.05630 -0.01397 0.00000 -0.00257 -0.00257 2.05374 R4 2.62932 -0.00029 0.00000 0.01005 0.01008 2.63940 R5 2.05620 -0.01109 0.00000 -0.00155 -0.00155 2.05464 R6 6.73913 -0.01985 0.00000 -0.23641 -0.23655 6.50258 R7 2.06159 -0.00901 0.00000 -0.00135 -0.00135 2.06025 R8 2.05761 -0.01428 0.00000 -0.00183 -0.00183 2.05578 R9 2.62932 -0.00029 0.00000 0.01005 0.01008 2.63940 R10 2.05761 -0.01428 0.00000 -0.00183 -0.00183 2.05578 R11 2.06159 -0.00901 0.00000 -0.00135 -0.00135 2.06025 R12 2.59198 0.01480 0.00000 -0.00936 -0.00925 2.58273 R13 2.05620 -0.01109 0.00000 -0.00155 -0.00155 2.05464 R14 2.05630 -0.01397 0.00000 -0.00257 -0.00257 2.05374 R15 2.05984 -0.00846 0.00000 -0.00228 -0.00228 2.05755 R16 7.38530 -0.02825 0.00000 0.13353 0.13356 7.51886 A1 1.98717 0.01164 0.00000 0.00901 0.00888 1.99605 A2 2.25721 -0.01348 0.00000 -0.00641 -0.00663 2.25058 A3 1.98045 0.00433 0.00000 0.00519 0.00522 1.98567 A4 2.14789 0.02649 0.00000 0.00410 0.00418 2.15208 A5 2.06796 -0.01306 0.00000 -0.00114 -0.00119 2.06677 A6 2.06539 -0.01357 0.00000 -0.00327 -0.00332 2.06207 A7 0.99168 -0.01030 0.00000 0.02182 0.02192 1.01360 A8 1.97667 0.01260 0.00000 0.00306 0.00326 1.97993 A9 2.25326 -0.01349 0.00000 -0.00888 -0.00907 2.24418 A10 2.38642 0.00231 0.00000 -0.00721 -0.00750 2.37892 A11 1.74476 -0.00603 0.00000 -0.00323 -0.00304 1.74172 A12 1.97106 0.00427 0.00000 -0.00002 -0.00014 1.97092 A13 0.99168 -0.01030 0.00000 0.02182 0.02192 1.01360 A14 1.74476 -0.00603 0.00000 -0.00323 -0.00304 1.74172 A15 2.38642 0.00231 0.00000 -0.00721 -0.00750 2.37892 A16 2.25326 -0.01349 0.00000 -0.00888 -0.00907 2.24418 A17 1.97667 0.01260 0.00000 0.00306 0.00326 1.97993 A18 1.97106 0.00427 0.00000 -0.00002 -0.00014 1.97092 A19 2.14789 0.02649 0.00000 0.00410 0.00418 2.15208 A20 2.06539 -0.01357 0.00000 -0.00327 -0.00332 2.06207 A21 2.06796 -0.01306 0.00000 -0.00114 -0.00119 2.06677 A22 2.25721 -0.01348 0.00000 -0.00641 -0.00663 2.25058 A23 1.98717 0.01164 0.00000 0.00901 0.00888 1.99605 A24 1.98045 0.00433 0.00000 0.00519 0.00522 1.98567 A25 0.90764 -0.00940 0.00000 -0.02593 -0.02560 0.88204 A26 2.40465 -0.00042 0.00000 0.00306 0.00295 2.40760 A27 1.74617 -0.00421 0.00000 -0.00280 -0.00288 1.74329 A28 0.90764 -0.00940 0.00000 -0.02593 -0.02560 0.88204 A29 1.74617 -0.00421 0.00000 -0.00280 -0.00288 1.74329 A30 2.40465 -0.00042 0.00000 0.00306 0.00295 2.40760 D1 -2.79528 -0.01070 0.00000 -0.03150 -0.03136 -2.82664 D2 0.41439 -0.00754 0.00000 -0.02589 -0.02580 0.38859 D3 -0.04257 -0.00086 0.00000 -0.00483 -0.00494 -0.04751 D4 -3.11608 0.00231 0.00000 0.00078 0.00062 -3.11546 D5 -1.24914 0.00921 0.00000 -0.01397 -0.01393 -1.26307 D6 2.73450 0.01258 0.00000 -0.00367 -0.00376 2.73074 D7 0.05350 0.00135 0.00000 0.01126 0.01115 0.06465 D8 1.82447 0.00607 0.00000 -0.01949 -0.01941 1.80507 D9 -0.47508 0.00944 0.00000 -0.00919 -0.00924 -0.48431 D10 3.12711 -0.00179 0.00000 0.00574 0.00568 3.13279 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.86294 -0.00905 0.00000 -0.01587 -0.01583 -0.87877 D13 1.57722 -0.00767 0.00000 -0.03294 -0.03285 1.54437 D14 -1.57722 0.00767 0.00000 0.03294 0.03285 -1.54437 D15 0.70144 -0.00138 0.00000 0.01707 0.01702 0.71846 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.86294 0.00905 0.00000 0.01587 0.01583 0.87877 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.70144 0.00138 0.00000 -0.01707 -0.01702 -0.71846 D20 1.24914 -0.00921 0.00000 0.01397 0.01393 1.26307 D21 -1.82447 -0.00607 0.00000 0.01949 0.01941 -1.80507 D22 -0.05350 -0.00135 0.00000 -0.01126 -0.01115 -0.06465 D23 -3.12711 0.00179 0.00000 -0.00574 -0.00568 -3.13279 D24 -2.73450 -0.01258 0.00000 0.00367 0.00376 -2.73074 D25 0.47508 -0.00944 0.00000 0.00919 0.00924 0.48431 D26 0.04257 0.00086 0.00000 0.00483 0.00494 0.04751 D27 2.79528 0.01070 0.00000 0.03150 0.03136 2.82664 D28 3.11608 -0.00231 0.00000 -0.00078 -0.00062 3.11546 D29 -0.41439 0.00754 0.00000 0.02589 0.02580 -0.38859 D30 1.16659 -0.00370 0.00000 -0.03270 -0.03263 1.13396 D31 -1.90693 -0.00054 0.00000 -0.02709 -0.02706 -1.93399 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82531 0.00999 0.00000 -0.00627 -0.00648 0.81883 D34 -1.66805 0.00944 0.00000 -0.01777 -0.01779 -1.68584 D35 1.66805 -0.00944 0.00000 0.01777 0.01779 1.68584 D36 -0.64823 0.00054 0.00000 0.01151 0.01131 -0.63692 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82531 -0.00999 0.00000 0.00627 0.00648 -0.81883 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.64823 -0.00054 0.00000 -0.01151 -0.01131 0.63692 D41 -1.16659 0.00370 0.00000 0.03270 0.03263 -1.13396 D42 1.90693 0.00054 0.00000 0.02709 0.02706 1.93399 Item Value Threshold Converged? Maximum Force 0.028253 0.000450 NO RMS Force 0.009991 0.000300 NO Maximum Displacement 0.131652 0.001800 NO RMS Displacement 0.041733 0.001200 NO Predicted change in Energy=-1.993524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457359 -0.376983 0.858173 2 6 0 0.364535 0.411273 1.970815 3 6 0 1.455729 1.080085 2.530091 4 6 0 1.089210 -2.332114 2.781424 5 6 0 2.180404 -1.663302 3.340701 6 6 0 2.087580 -0.875046 4.453343 7 1 0 -0.494172 -0.575220 0.367462 8 1 0 -0.591264 0.468828 2.485882 9 1 0 3.136203 -1.720856 2.825633 10 1 0 1.221939 -0.676681 5.079785 11 1 0 3.039111 -0.676809 4.944054 12 1 0 1.323000 -0.575347 0.231731 13 1 0 1.173414 1.949109 3.124827 14 1 0 2.479874 1.129906 2.166625 15 1 0 0.065065 -2.381934 3.144891 16 1 0 1.371525 -3.201137 2.186689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366724 0.000000 3 C 2.432098 1.396712 0.000000 4 C 2.814368 2.951002 3.441018 0.000000 5 C 3.284272 3.078608 2.951002 1.396712 0.000000 6 C 3.978810 3.284272 2.814368 2.432098 1.366724 7 H 1.088810 2.069127 3.349495 3.379495 4.144566 8 H 2.112923 1.087271 2.136766 3.279727 3.599838 9 H 3.585122 3.599838 3.279727 2.136766 1.087271 10 H 4.300745 3.403598 3.105128 2.835584 2.217315 11 H 4.842495 4.144566 3.379495 3.349495 2.069127 12 H 1.086790 2.217315 2.835584 3.105128 3.403598 13 H 3.325831 2.085897 1.090235 4.295798 3.756347 14 H 2.841359 2.242639 1.087871 3.781204 3.044691 15 H 3.066399 3.044691 3.781204 1.087871 2.242639 16 H 3.252153 3.756347 4.295798 1.090235 2.085897 6 7 8 9 10 6 C 0.000000 7 H 4.842495 0.000000 8 H 3.585122 2.363719 0.000000 9 H 2.112923 4.531524 4.336376 0.000000 10 H 1.086790 5.016106 3.365743 3.136225 0.000000 11 H 1.088810 5.782699 4.531524 2.363719 1.822234 12 H 4.300745 1.822234 3.136225 3.365743 4.850166 13 H 3.252153 4.093426 2.390308 4.172613 3.273987 14 H 3.066399 3.871613 3.157663 2.998650 3.651391 15 H 2.841359 3.360220 2.998650 3.157663 2.826669 16 H 3.325831 3.699440 4.172613 2.390308 3.842559 11 12 13 14 15 11 H 0.000000 12 H 5.016106 0.000000 13 H 3.699440 3.842559 0.000000 14 H 3.360220 2.826669 1.815511 0.000000 15 H 3.871613 3.651391 4.470657 4.372794 0.000000 16 H 4.093426 3.273987 5.238739 4.470657 1.815511 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815110 0.249032 -1.797585 2 6 0 -0.907934 1.037287 -0.684943 3 6 0 0.183260 1.706100 -0.125666 4 6 0 -0.183260 -1.706100 0.125666 5 6 0 0.907934 -1.037287 0.684943 6 6 0 0.815110 -0.249032 1.797585 7 1 0 -1.766641 0.050794 -2.288296 8 1 0 -1.863733 1.094842 -0.169876 9 1 0 1.863733 -1.094842 0.169876 10 1 0 -0.050530 -0.050667 2.424027 11 1 0 1.766641 -0.050794 2.288296 12 1 0 0.050530 0.050667 -2.424027 13 1 0 -0.099055 2.575123 0.469069 14 1 0 1.207404 1.755920 -0.489133 15 1 0 -1.207404 -1.755920 0.489133 16 1 0 0.099055 -2.575123 -0.469069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857037 2.6207882 1.8996287 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.4354309198 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.533835316 A.U. after 10 cycles Convg = 0.3056D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019301666 -0.023162473 -0.000314466 2 6 0.039677413 0.011611103 0.000085714 3 6 -0.016471203 0.013212233 0.022898605 4 6 0.016471203 -0.013212233 -0.022898605 5 6 -0.039677413 -0.011611103 -0.000085714 6 6 0.019301666 0.023162473 0.000314466 7 1 0.009313806 -0.014166658 0.005149673 8 1 0.006807288 0.007824790 -0.010077075 9 1 -0.006807288 -0.007824790 0.010077075 10 1 0.003227903 -0.010479644 -0.014695666 11 1 -0.009313806 0.014166658 -0.005149673 12 1 -0.003227903 0.010479644 0.014695666 13 1 0.009244282 -0.012591229 0.006803839 14 1 -0.015914567 -0.009200247 -0.005848457 15 1 0.015914567 0.009200247 0.005848457 16 1 -0.009244282 0.012591229 -0.006803839 ------------------------------------------------------------------- Cartesian Forces: Max 0.039677413 RMS 0.014591914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029954086 RMS 0.009700420 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.01999 0.00780 0.01034 0.01931 0.01983 Eigenvalues --- 0.00500 0.02327 0.02355 0.02367 0.02495 Eigenvalues --- 0.02785 0.03109 0.03408 0.03621 0.06776 Eigenvalues --- 0.06942 0.09826 0.10220 0.10702 0.10888 Eigenvalues --- 0.11434 0.12195 0.13469 0.13704 0.15948 Eigenvalues --- 0.15960 0.16941 0.21597 0.34411 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34468 0.34599 0.34621 0.43457 0.46202 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03626 -0.00153 -0.00093 0.03729 0.00028 R6 R7 R8 R9 R10 1 -0.63968 0.00200 0.00166 0.03729 0.00166 R11 R12 R13 R14 R15 1 0.00200 -0.03626 0.00028 -0.00093 -0.00153 R16 A1 A2 A3 A4 1 0.64641 0.00917 -0.00049 0.00979 -0.00838 A5 A6 A7 A8 A9 1 0.00619 0.00242 0.09094 -0.01037 -0.00828 A10 A11 A12 A13 A14 1 -0.02400 0.00063 -0.01014 0.09094 0.00063 A15 A16 A17 A18 A19 1 -0.02400 -0.00828 -0.01037 -0.01014 -0.00838 A20 A21 A22 A23 A24 1 0.00242 0.00619 -0.00049 0.00917 0.00979 A25 A26 A27 A28 A29 1 -0.07662 0.01488 0.00111 -0.07662 0.00111 A30 D1 D2 D3 D4 1 0.01488 -0.05385 -0.05770 0.01198 0.00813 D5 D6 D7 D8 D9 1 -0.08830 -0.06750 0.00841 -0.08431 -0.06351 D10 D11 D12 D13 D14 1 0.01240 0.00000 -0.03704 -0.09176 0.09176 D15 D16 D17 D18 D19 1 0.05473 0.00000 0.03704 0.00000 -0.05473 D20 D21 D22 D23 D24 1 0.08830 0.08431 -0.00841 -0.01240 0.06750 D25 D26 D27 D28 D29 1 0.06351 -0.01198 0.05385 -0.00813 0.05770 D30 D31 D32 D33 D34 1 -0.07828 -0.08212 0.00000 -0.03896 -0.09076 D35 D36 D37 D38 D39 1 0.09076 0.05180 0.00000 0.03896 0.00000 D40 D41 D42 1 -0.05180 0.07828 0.08212 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03626 -0.03626 -0.01718 0.01999 2 R2 0.00153 -0.00153 -0.01727 0.00780 3 R3 0.00093 -0.00093 0.00000 0.01034 4 R4 -0.03729 0.03729 0.00000 0.01931 5 R5 -0.00028 0.00028 -0.00562 0.01983 6 R6 0.63968 -0.63968 0.00000 0.00500 7 R7 -0.00200 0.00200 -0.00436 0.02327 8 R8 -0.00166 0.00166 0.00000 0.02355 9 R9 -0.03729 0.03729 0.00000 0.02367 10 R10 -0.00166 0.00166 0.00725 0.02495 11 R11 -0.00200 0.00200 -0.00710 0.02785 12 R12 0.03626 -0.03626 0.00000 0.03109 13 R13 -0.00028 0.00028 0.00363 0.03408 14 R14 0.00093 -0.00093 0.00000 0.03621 15 R15 0.00153 -0.00153 0.00000 0.06776 16 R16 -0.64641 0.64641 -0.01121 0.06942 17 A1 -0.00917 0.00917 -0.00275 0.09826 18 A2 0.00049 -0.00049 0.00000 0.10220 19 A3 -0.00979 0.00979 0.00000 0.10702 20 A4 0.00838 -0.00838 -0.00305 0.10888 21 A5 -0.00619 0.00619 0.00000 0.11434 22 A6 -0.00242 0.00242 -0.00442 0.12195 23 A7 -0.09094 0.09094 -0.01651 0.13469 24 A8 0.01037 -0.01037 0.00000 0.13704 25 A9 0.00828 -0.00828 0.00000 0.15948 26 A10 0.02400 -0.02400 -0.00029 0.15960 27 A11 -0.00063 0.00063 0.00000 0.16941 28 A12 0.01014 -0.01014 0.02492 0.21597 29 A13 -0.09094 0.09094 -0.01146 0.34411 30 A14 -0.00063 0.00063 -0.00054 0.34435 31 A15 0.02400 -0.02400 0.00000 0.34435 32 A16 0.00828 -0.00828 0.00000 0.34435 33 A17 0.01037 -0.01037 0.00042 0.34440 34 A18 0.01014 -0.01014 0.00000 0.34440 35 A19 0.00838 -0.00838 0.00000 0.34440 36 A20 -0.00242 0.00242 -0.00923 0.34468 37 A21 -0.00619 0.00619 0.00000 0.34599 38 A22 0.00049 -0.00049 -0.00920 0.34621 39 A23 -0.00917 0.00917 0.00640 0.43457 40 A24 -0.00979 0.00979 0.01154 0.46202 41 A25 0.07662 -0.07662 0.00000 0.49094 42 A26 -0.01488 0.01488 0.00000 0.49094 43 A27 -0.00111 0.00111 0.000001000.00000 44 A28 0.07662 -0.07662 0.000001000.00000 45 A29 -0.00111 0.00111 0.000001000.00000 46 A30 -0.01488 0.01488 0.000001000.00000 47 D1 0.05385 -0.05385 0.000001000.00000 48 D2 0.05770 -0.05770 0.000001000.00000 49 D3 -0.01198 0.01198 0.000001000.00000 50 D4 -0.00813 0.00813 0.000001000.00000 51 D5 0.08830 -0.08830 0.000001000.00000 52 D6 0.06750 -0.06750 0.000001000.00000 53 D7 -0.00841 0.00841 0.000001000.00000 54 D8 0.08431 -0.08431 0.000001000.00000 55 D9 0.06351 -0.06351 0.000001000.00000 56 D10 -0.01240 0.01240 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03704 -0.03704 0.000001000.00000 59 D13 0.09176 -0.09176 0.000001000.00000 60 D14 -0.09176 0.09176 0.000001000.00000 61 D15 -0.05473 0.05473 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03704 0.03704 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05473 -0.05473 0.000001000.00000 66 D20 -0.08830 0.08830 0.000001000.00000 67 D21 -0.08431 0.08431 0.000001000.00000 68 D22 0.00841 -0.00841 0.000001000.00000 69 D23 0.01240 -0.01240 0.000001000.00000 70 D24 -0.06750 0.06750 0.000001000.00000 71 D25 -0.06351 0.06351 0.000001000.00000 72 D26 0.01198 -0.01198 0.000001000.00000 73 D27 -0.05385 0.05385 0.000001000.00000 74 D28 0.00813 -0.00813 0.000001000.00000 75 D29 -0.05770 0.05770 0.000001000.00000 76 D30 0.07828 -0.07828 0.000001000.00000 77 D31 0.08212 -0.08212 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03896 -0.03896 0.000001000.00000 80 D34 0.09076 -0.09076 0.000001000.00000 81 D35 -0.09076 0.09076 0.000001000.00000 82 D36 -0.05180 0.05180 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03896 0.03896 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05180 -0.05180 0.000001000.00000 87 D41 -0.07828 0.07828 0.000001000.00000 88 D42 -0.08212 0.08212 0.000001000.00000 RFO step: Lambda0=2.987608854D-02 Lambda=-2.11331156D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03649761 RMS(Int)= 0.00436940 Iteration 2 RMS(Cart)= 0.00650749 RMS(Int)= 0.00012475 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00012465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58273 0.01831 0.00000 -0.00800 -0.00790 2.57484 R2 2.05755 -0.00788 0.00000 -0.00260 -0.00260 2.05495 R3 2.05374 -0.01295 0.00000 -0.00289 -0.00289 2.05085 R4 2.63940 -0.00495 0.00000 0.00869 0.00869 2.64809 R5 2.05464 -0.01034 0.00000 -0.00178 -0.00178 2.05286 R6 6.50258 -0.01547 0.00000 -0.24264 -0.24275 6.25983 R7 2.06025 -0.00872 0.00000 -0.00177 -0.00177 2.05848 R8 2.05578 -0.01345 0.00000 -0.00222 -0.00222 2.05356 R9 2.63940 -0.00495 0.00000 0.00869 0.00869 2.64809 R10 2.05578 -0.01345 0.00000 -0.00222 -0.00222 2.05356 R11 2.06025 -0.00872 0.00000 -0.00177 -0.00177 2.05848 R12 2.58273 0.01831 0.00000 -0.00800 -0.00790 2.57484 R13 2.05464 -0.01034 0.00000 -0.00178 -0.00178 2.05286 R14 2.05374 -0.01295 0.00000 -0.00289 -0.00289 2.05085 R15 2.05755 -0.00788 0.00000 -0.00260 -0.00260 2.05495 R16 7.51886 -0.02995 0.00000 0.12001 0.12004 7.63890 A1 1.99605 0.01065 0.00000 0.00961 0.00946 2.00552 A2 2.25058 -0.01277 0.00000 -0.00816 -0.00837 2.24221 A3 1.98567 0.00420 0.00000 0.00583 0.00586 1.99153 A4 2.15208 0.02426 0.00000 0.00410 0.00418 2.15626 A5 2.06677 -0.01191 0.00000 -0.00113 -0.00118 2.06560 A6 2.06207 -0.01251 0.00000 -0.00337 -0.00342 2.05865 A7 1.01360 -0.01004 0.00000 0.02145 0.02152 1.03512 A8 1.97993 0.01217 0.00000 0.00462 0.00485 1.98478 A9 2.24418 -0.01282 0.00000 -0.01089 -0.01107 2.23311 A10 2.37892 0.00331 0.00000 -0.00749 -0.00779 2.37113 A11 1.74172 -0.00650 0.00000 -0.00380 -0.00357 1.73815 A12 1.97092 0.00407 0.00000 0.00043 0.00030 1.97122 A13 1.01360 -0.01004 0.00000 0.02145 0.02152 1.03512 A14 1.74172 -0.00650 0.00000 -0.00380 -0.00357 1.73815 A15 2.37892 0.00331 0.00000 -0.00749 -0.00779 2.37113 A16 2.24418 -0.01282 0.00000 -0.01089 -0.01107 2.23311 A17 1.97993 0.01217 0.00000 0.00462 0.00485 1.98478 A18 1.97092 0.00407 0.00000 0.00043 0.00030 1.97122 A19 2.15208 0.02426 0.00000 0.00410 0.00418 2.15626 A20 2.06207 -0.01251 0.00000 -0.00337 -0.00342 2.05865 A21 2.06677 -0.01191 0.00000 -0.00113 -0.00118 2.06560 A22 2.25058 -0.01277 0.00000 -0.00816 -0.00837 2.24221 A23 1.99605 0.01065 0.00000 0.00961 0.00946 2.00552 A24 1.98567 0.00420 0.00000 0.00583 0.00586 1.99153 A25 0.88204 -0.00852 0.00000 -0.02487 -0.02456 0.85748 A26 2.40760 -0.00099 0.00000 0.00245 0.00238 2.40998 A27 1.74329 -0.00370 0.00000 -0.00383 -0.00393 1.73935 A28 0.88204 -0.00852 0.00000 -0.02487 -0.02456 0.85748 A29 1.74329 -0.00370 0.00000 -0.00383 -0.00393 1.73935 A30 2.40760 -0.00099 0.00000 0.00245 0.00238 2.40998 D1 -2.82664 -0.00965 0.00000 -0.03402 -0.03391 -2.86055 D2 0.38859 -0.00660 0.00000 -0.02731 -0.02723 0.36137 D3 -0.04751 -0.00084 0.00000 -0.00723 -0.00737 -0.05488 D4 -3.11546 0.00221 0.00000 -0.00052 -0.00069 -3.11615 D5 -1.26307 0.01057 0.00000 -0.01095 -0.01091 -1.27398 D6 2.73074 0.01244 0.00000 -0.00072 -0.00081 2.72993 D7 0.06465 0.00159 0.00000 0.01332 0.01318 0.07784 D8 1.80507 0.00755 0.00000 -0.01755 -0.01748 1.78758 D9 -0.48431 0.00942 0.00000 -0.00733 -0.00738 -0.49169 D10 3.13279 -0.00143 0.00000 0.00671 0.00661 3.13940 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.87877 -0.00830 0.00000 -0.01695 -0.01693 -0.89570 D13 1.54437 -0.00673 0.00000 -0.03380 -0.03370 1.51067 D14 -1.54437 0.00673 0.00000 0.03380 0.03370 -1.51067 D15 0.71846 -0.00157 0.00000 0.01684 0.01677 0.73522 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.87877 0.00830 0.00000 0.01695 0.01693 0.89570 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.71846 0.00157 0.00000 -0.01684 -0.01677 -0.73522 D20 1.26307 -0.01057 0.00000 0.01095 0.01091 1.27398 D21 -1.80507 -0.00755 0.00000 0.01755 0.01748 -1.78758 D22 -0.06465 -0.00159 0.00000 -0.01332 -0.01318 -0.07784 D23 -3.13279 0.00143 0.00000 -0.00671 -0.00661 -3.13940 D24 -2.73074 -0.01244 0.00000 0.00072 0.00081 -2.72993 D25 0.48431 -0.00942 0.00000 0.00733 0.00738 0.49169 D26 0.04751 0.00084 0.00000 0.00723 0.00737 0.05488 D27 2.82664 0.00965 0.00000 0.03402 0.03391 2.86055 D28 3.11546 -0.00221 0.00000 0.00052 0.00069 3.11615 D29 -0.38859 0.00660 0.00000 0.02731 0.02723 -0.36137 D30 1.13396 -0.00214 0.00000 -0.03418 -0.03414 1.09982 D31 -1.93399 0.00091 0.00000 -0.02747 -0.02746 -1.96144 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.81883 0.00977 0.00000 -0.00548 -0.00571 0.81312 D34 -1.68584 0.00952 0.00000 -0.01543 -0.01546 -1.70130 D35 1.68584 -0.00952 0.00000 0.01543 0.01546 1.70130 D36 -0.63692 0.00025 0.00000 0.00995 0.00975 -0.62717 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.81883 -0.00977 0.00000 0.00548 0.00571 -0.81312 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.63692 -0.00025 0.00000 -0.00995 -0.00975 0.62717 D41 -1.13396 0.00214 0.00000 0.03418 0.03414 -1.09982 D42 1.93399 -0.00091 0.00000 0.02747 0.02746 1.96144 Item Value Threshold Converged? Maximum Force 0.029954 0.000450 NO RMS Force 0.009700 0.000300 NO Maximum Displacement 0.137093 0.001800 NO RMS Displacement 0.041923 0.001200 NO Predicted change in Energy=-9.696883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439668 -0.384177 0.830089 2 6 0 0.356081 0.378243 1.956259 3 6 0 1.457227 1.016064 2.543050 4 6 0 1.087711 -2.268093 2.768466 5 6 0 2.188858 -1.630271 3.355257 6 6 0 2.105271 -0.867851 4.481427 7 1 0 -0.510758 -0.584792 0.341257 8 1 0 -0.599727 0.437858 2.469080 9 1 0 3.144666 -1.689886 2.842436 10 1 0 1.237375 -0.676415 5.104246 11 1 0 3.055697 -0.667236 4.970259 12 1 0 1.307563 -0.575614 0.207270 13 1 0 1.190181 1.876562 3.155264 14 1 0 2.478985 1.058448 2.175453 15 1 0 0.065953 -2.310476 3.136063 16 1 0 1.354758 -3.128591 2.156252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362546 0.000000 3 C 2.435229 1.401308 0.000000 4 C 2.779641 2.863225 3.312558 0.000000 5 C 3.314949 3.057842 2.863225 1.401308 0.000000 6 C 4.042331 3.314949 2.779641 2.435229 1.362546 7 H 1.087434 2.070526 3.359107 3.358563 4.179132 8 H 2.107694 1.086327 2.137956 3.203006 3.583110 9 H 3.615443 3.583110 3.203006 2.137956 1.086327 10 H 4.357770 3.434939 3.077750 2.830497 2.207743 11 H 4.905582 4.179132 3.358563 3.359107 2.070526 12 H 1.085262 2.207743 2.830497 3.077750 3.434939 13 H 3.328761 2.092438 1.089301 4.163926 3.651744 14 H 2.837250 2.239966 1.086698 3.654200 2.950478 15 H 3.027838 2.950478 3.654200 1.086698 2.239966 16 H 3.182437 3.651744 4.163926 1.089301 2.092438 6 7 8 9 10 6 C 0.000000 7 H 4.905582 0.000000 8 H 3.615443 2.362489 0.000000 9 H 2.107694 4.565003 4.322866 0.000000 10 H 1.085262 5.074488 3.400096 3.127406 0.000000 11 H 1.087434 5.844146 4.565003 2.362489 1.823274 12 H 4.357770 1.823274 3.127406 3.400096 4.898517 13 H 3.182437 4.107322 2.396767 4.078900 3.212234 14 H 3.027838 3.873380 3.154333 2.905398 3.623420 15 H 2.837250 3.334894 2.905398 3.154333 2.813562 16 H 3.328761 3.639404 4.078900 2.396767 3.836355 11 12 13 14 15 11 H 0.000000 12 H 5.074488 0.000000 13 H 3.639404 3.836355 0.000000 14 H 3.334894 2.813562 1.813935 0.000000 15 H 3.873380 3.623420 4.335383 4.253838 0.000000 16 H 4.107322 3.212234 5.106532 4.335383 1.813935 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832801 0.241837 -1.825669 2 6 0 -0.916389 1.004257 -0.699499 3 6 0 0.184758 1.642079 -0.112708 4 6 0 -0.184758 -1.642079 0.112708 5 6 0 0.916389 -1.004257 0.699499 6 6 0 0.832801 -0.241837 1.825669 7 1 0 -1.783227 0.041222 -2.314501 8 1 0 -1.872197 1.063872 -0.186678 9 1 0 1.872197 -1.063872 0.186678 10 1 0 -0.035094 -0.050400 2.448488 11 1 0 1.783227 -0.041222 2.314501 12 1 0 0.035094 0.050400 -2.448488 13 1 0 -0.082288 2.502577 0.499506 14 1 0 1.206516 1.684462 -0.480305 15 1 0 -1.206516 -1.684462 0.480305 16 1 0 0.082288 -2.502577 -0.499506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7285252 2.6257273 1.9247318 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.4244979970 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.534663118 A.U. after 10 cycles Convg = 0.8281D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016105051 -0.024407744 0.000401108 2 6 0.040457050 0.016508759 0.006247460 3 6 -0.018416160 0.015403165 0.020499269 4 6 0.018416160 -0.015403165 -0.020499269 5 6 -0.040457050 -0.016508759 -0.006247460 6 6 0.016105051 0.024407744 -0.000401108 7 1 0.008771260 -0.013432566 0.004491062 8 1 0.006322171 0.007775067 -0.009232110 9 1 -0.006322171 -0.007775067 0.009232110 10 1 0.002900330 -0.009624156 -0.013546529 11 1 -0.008771260 0.013432566 -0.004491062 12 1 -0.002900330 0.009624156 0.013546529 13 1 0.008154644 -0.011946386 0.005614145 14 1 -0.014967805 -0.008397630 -0.005765706 15 1 0.014967805 0.008397630 0.005765706 16 1 -0.008154644 0.011946386 -0.005614145 ------------------------------------------------------------------- Cartesian Forces: Max 0.040457050 RMS 0.014600963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031404382 RMS 0.009404245 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00503 0.00666 0.01030 0.01877 0.01878 Eigenvalues --- 0.02197 0.02354 0.02357 0.02463 0.02660 Eigenvalues --- 0.02735 0.03014 0.03470 0.03702 0.06754 Eigenvalues --- 0.06979 0.09690 0.10278 0.10661 0.11032 Eigenvalues --- 0.11421 0.12160 0.13566 0.13798 0.15940 Eigenvalues --- 0.15955 0.17005 0.21519 0.34411 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34469 0.34599 0.34621 0.43268 0.46517 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00000 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00870 0.00140 0.00480 -0.00124 A5 A6 A7 A8 A9 1 -0.00037 0.00165 0.01500 0.00850 -0.00335 A10 A11 A12 A13 A14 1 0.00944 -0.01783 -0.00431 -0.01500 0.01783 A15 A16 A17 A18 A19 1 -0.00944 0.00335 -0.00850 0.00431 0.00124 A20 A21 A22 A23 A24 1 -0.00165 0.00037 -0.00140 0.00870 -0.00480 A25 A26 A27 A28 A29 1 -0.01583 -0.00640 0.01623 0.01583 -0.01623 A30 D1 D2 D3 D4 1 0.00640 0.06925 0.06864 0.06058 0.05997 D5 D6 D7 D8 D9 1 0.07130 0.06270 0.06132 0.07182 0.06322 D10 D11 D12 D13 D14 1 0.06184 0.19189 0.18861 0.21483 0.21483 D15 D16 D17 D18 D19 1 0.21155 0.23777 0.18861 0.18534 0.21155 D20 D21 D22 D23 D24 1 0.07130 0.07182 0.06132 0.06184 0.06270 D25 D26 D27 D28 D29 1 0.06322 0.06058 0.06925 0.05997 0.06864 D30 D31 D32 D33 D34 1 0.06851 0.06790 0.22220 0.21675 0.25100 D35 D36 D37 D38 D39 1 0.25100 0.24556 0.27981 0.21675 0.21130 D40 D41 D42 1 0.24556 0.06851 0.06790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03551 0.00000 0.00000 0.00503 2 R2 0.00136 0.00000 -0.03879 0.00666 3 R3 0.00069 0.00000 0.00000 0.01030 4 R4 -0.03686 0.00000 0.00000 0.01877 5 R5 -0.00046 0.00000 -0.01028 0.01878 6 R6 0.63486 0.00000 -0.00036 0.02197 7 R7 -0.00218 0.00000 0.01267 0.02354 8 R8 -0.00190 0.00000 0.00000 0.02357 9 R9 -0.03686 0.00000 0.00000 0.02463 10 R10 -0.00190 0.00000 0.00955 0.02660 11 R11 -0.00218 0.00000 -0.01137 0.02735 12 R12 0.03551 0.00000 0.00000 0.03014 13 R13 -0.00046 0.00000 0.00855 0.03470 14 R14 0.00069 0.00000 0.00000 0.03702 15 R15 0.00136 0.00000 0.00000 0.06754 16 R16 -0.64945 0.00000 -0.01922 0.06979 17 A1 -0.00809 -0.00870 -0.00405 0.09690 18 A2 0.00159 0.00140 0.00000 0.10278 19 A3 -0.00997 0.00480 0.00000 0.10661 20 A4 0.01122 -0.00124 -0.00608 0.11032 21 A5 -0.00751 -0.00037 0.00000 0.11421 22 A6 -0.00406 0.00165 -0.01074 0.12160 23 A7 -0.09377 0.01500 -0.03144 0.13566 24 A8 0.01046 0.00850 0.00000 0.13798 25 A9 0.00944 -0.00335 0.00000 0.15940 26 A10 0.02680 0.00944 -0.00077 0.15955 27 A11 -0.00233 -0.01783 0.00000 0.17005 28 A12 0.01073 -0.00431 0.04548 0.21519 29 A13 -0.09377 -0.01500 -0.02118 0.34411 30 A14 -0.00233 0.01783 -0.00152 0.34435 31 A15 0.02680 -0.00944 0.00000 0.34435 32 A16 0.00944 0.00335 0.00000 0.34435 33 A17 0.01046 -0.00850 0.00116 0.34440 34 A18 0.01073 0.00431 0.00000 0.34440 35 A19 0.01122 0.00124 0.00000 0.34440 36 A20 -0.00406 -0.00165 -0.01698 0.34469 37 A21 -0.00751 0.00037 0.00000 0.34599 38 A22 0.00159 -0.00140 -0.01694 0.34621 39 A23 -0.00809 0.00870 0.01014 0.43268 40 A24 -0.00997 -0.00480 0.03151 0.46517 41 A25 0.07368 -0.01583 0.00000 0.49094 42 A26 -0.01444 -0.00640 0.00000 0.49094 43 A27 -0.00049 0.01623 0.000001000.00000 44 A28 0.07368 0.01583 0.000001000.00000 45 A29 -0.00049 -0.01623 0.000001000.00000 46 A30 -0.01444 0.00640 0.000001000.00000 47 D1 0.05074 0.06925 0.000001000.00000 48 D2 0.05634 0.06864 0.000001000.00000 49 D3 -0.01250 0.06058 0.000001000.00000 50 D4 -0.00691 0.05997 0.000001000.00000 51 D5 0.09142 0.07130 0.000001000.00000 52 D6 0.07100 0.06270 0.000001000.00000 53 D7 -0.00672 0.06132 0.000001000.00000 54 D8 0.08569 0.07182 0.000001000.00000 55 D9 0.06527 0.06322 0.000001000.00000 56 D10 -0.01245 0.06184 0.000001000.00000 57 D11 0.00000 0.19189 0.000001000.00000 58 D12 0.03697 0.18861 0.000001000.00000 59 D13 0.09170 0.21483 0.000001000.00000 60 D14 -0.09170 0.21483 0.000001000.00000 61 D15 -0.05473 0.21155 0.000001000.00000 62 D16 0.00000 0.23777 0.000001000.00000 63 D17 -0.03697 0.18861 0.000001000.00000 64 D18 0.00000 0.18534 0.000001000.00000 65 D19 0.05473 0.21155 0.000001000.00000 66 D20 -0.09142 0.07130 0.000001000.00000 67 D21 -0.08569 0.07182 0.000001000.00000 68 D22 0.00672 0.06132 0.000001000.00000 69 D23 0.01245 0.06184 0.000001000.00000 70 D24 -0.07100 0.06270 0.000001000.00000 71 D25 -0.06527 0.06322 0.000001000.00000 72 D26 0.01250 0.06058 0.000001000.00000 73 D27 -0.05074 0.06925 0.000001000.00000 74 D28 0.00691 0.05997 0.000001000.00000 75 D29 -0.05634 0.06864 0.000001000.00000 76 D30 0.07672 0.06851 0.000001000.00000 77 D31 0.08232 0.06790 0.000001000.00000 78 D32 0.00000 0.22220 0.000001000.00000 79 D33 0.04025 0.21675 0.000001000.00000 80 D34 0.09120 0.25100 0.000001000.00000 81 D35 -0.09120 0.25100 0.000001000.00000 82 D36 -0.05095 0.24556 0.000001000.00000 83 D37 0.00000 0.27981 0.000001000.00000 84 D38 -0.04025 0.21675 0.000001000.00000 85 D39 0.00000 0.21130 0.000001000.00000 86 D40 0.05095 0.24556 0.000001000.00000 87 D41 -0.07672 0.06851 0.000001000.00000 88 D42 -0.08232 0.06790 0.000001000.00000 RFO step: Lambda0=5.026194958D-03 Lambda=-5.36494563D-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)= 0.04799164 RMS(Int)= 0.00049190 Iteration 2 RMS(Cart)= 0.00057332 RMS(Int)= 0.00016914 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57484 0.02130 0.00000 0.01078 0.01071 2.58554 R2 2.05495 -0.00721 0.00000 -0.00580 -0.00580 2.04915 R3 2.05085 -0.01179 0.00000 -0.00813 -0.08186 1.96899 R4 2.64809 -0.00939 0.00000 -0.00732 -0.00748 2.64061 R5 2.05286 -0.00949 0.00000 -0.00620 -0.00620 2.04666 R6 6.25983 -0.00954 0.00000 -0.03472 -0.03880 6.22103 R7 2.05848 -0.00828 0.00000 -0.00658 -0.00658 2.05191 R8 2.05356 -0.01245 0.00000 -0.00858 -0.00858 2.04498 R9 2.64809 -0.00939 0.00000 -0.00732 -0.00748 2.64061 R10 2.05356 -0.01245 0.00000 -0.00858 -0.00858 2.04498 R11 2.05848 -0.00828 0.00000 -0.00658 -0.00658 2.05191 R12 2.57484 0.02130 0.00000 0.01078 0.01071 2.58554 R13 2.05286 -0.00949 0.00000 -0.00620 -0.00620 2.04666 R14 2.05085 -0.01179 0.00000 -0.00813 -0.08186 1.96899 R15 2.05495 -0.00721 0.00000 -0.00580 -0.00580 2.04915 R16 7.63890 -0.03140 0.00000 -0.15950 -0.15439 7.48450 A1 2.00552 0.00949 0.00000 0.01746 0.01781 2.02332 A2 2.24221 -0.01186 0.00000 -0.02074 0.02699 2.26920 A3 1.99153 0.00405 0.00000 0.00611 -0.02991 1.96162 A4 2.15626 0.02164 0.00000 0.02216 0.02192 2.17817 A5 2.06560 -0.01063 0.00000 -0.01051 -0.01039 2.05520 A6 2.05865 -0.01116 0.00000 -0.01249 -0.01243 2.04623 A7 1.03512 -0.00960 0.00000 -0.02250 -0.01895 1.01617 A8 1.98478 0.01152 0.00000 0.01862 0.01863 2.00341 A9 2.23311 -0.01199 0.00000 -0.02015 -0.02024 2.21287 A10 2.37113 0.00440 0.00000 -0.00032 0.01155 2.38269 A11 1.73815 -0.00697 0.00000 -0.00683 -0.01876 1.71939 A12 1.97122 0.00381 0.00000 0.00994 0.00992 1.98114 A13 1.03512 -0.00960 0.00000 -0.01642 -0.01895 1.01617 A14 1.73815 -0.00697 0.00000 -0.01405 -0.01876 1.71939 A15 2.37113 0.00440 0.00000 0.00350 0.01155 2.38269 A16 2.23311 -0.01199 0.00000 -0.02151 -0.02024 2.21287 A17 1.98478 0.01152 0.00000 0.02206 0.01863 2.00341 A18 1.97122 0.00381 0.00000 0.00819 0.00992 1.98114 A19 2.15626 0.02164 0.00000 0.02165 0.02192 2.17817 A20 2.05865 -0.01116 0.00000 -0.01182 -0.01243 2.04623 A21 2.06560 -0.01063 0.00000 -0.01066 -0.01039 2.05520 A22 2.24221 -0.01186 0.00000 -0.02017 0.02699 2.26920 A23 2.00552 0.00949 0.00000 0.01394 0.01781 2.02332 A24 1.99153 0.00405 0.00000 0.00806 -0.02991 1.96162 A25 0.85748 -0.00738 0.00000 0.00215 -0.00204 0.85544 A26 2.40998 -0.00147 0.00000 -0.00367 -0.01387 2.39612 A27 1.73935 -0.00328 0.00000 -0.01316 0.00709 1.74644 A28 0.85748 -0.00738 0.00000 -0.00426 -0.00204 0.85544 A29 1.73935 -0.00328 0.00000 -0.00658 0.00709 1.74644 A30 2.40998 -0.00147 0.00000 -0.00626 -0.01387 2.39612 D1 -2.86055 -0.00844 0.00000 -0.04312 -0.04337 -2.90392 D2 0.36137 -0.00559 0.00000 -0.02991 -0.03008 0.33129 D3 -0.05488 -0.00083 0.00000 -0.03038 0.01330 -0.04158 D4 -3.11615 0.00203 0.00000 -0.01717 0.02660 -3.08955 D5 -1.27398 0.01177 0.00000 0.01900 0.03300 -1.24098 D6 2.72993 0.01198 0.00000 0.02850 0.02851 2.75844 D7 0.07784 0.00182 0.00000 0.00364 0.00366 0.08149 D8 1.78758 0.00894 0.00000 0.00592 0.01984 1.80743 D9 -0.49169 0.00915 0.00000 0.01542 0.01536 -0.47633 D10 3.13940 -0.00101 0.00000 -0.00944 -0.00950 3.12990 D11 3.14159 0.00000 0.00000 -0.03886 0.00000 3.14159 D12 -0.89570 -0.00745 0.00000 -0.05145 -0.00690 -0.90260 D13 1.51067 -0.00573 0.00000 -0.05442 -0.00339 1.50728 D14 -1.51067 0.00573 0.00000 -0.03260 0.00339 -1.50728 D15 0.73522 -0.00172 0.00000 -0.04519 -0.00351 0.73171 D16 3.14159 0.00000 0.00000 -0.04815 0.00000 3.14159 D17 0.89570 0.00745 0.00000 -0.02494 0.00690 0.90260 D18 3.14159 0.00000 0.00000 -0.03754 0.00000 3.14159 D19 -0.73522 0.00172 0.00000 -0.04050 0.00351 -0.73171 D20 1.27398 -0.01177 0.00000 -0.04788 -0.03300 1.24098 D21 -1.78758 -0.00894 0.00000 -0.03502 -0.01984 -1.80743 D22 -0.07784 -0.00182 0.00000 -0.02848 -0.00366 -0.08149 D23 -3.13940 0.00101 0.00000 -0.01561 0.00950 -3.12990 D24 -2.72993 -0.01198 0.00000 -0.05390 -0.02851 -2.75844 D25 0.49169 -0.00915 0.00000 -0.04103 -0.01536 0.47633 D26 0.05488 0.00083 0.00000 0.00584 -0.01330 0.04158 D27 2.86055 0.00844 0.00000 0.01507 0.04337 2.90392 D28 3.11615 -0.00203 0.00000 -0.00712 -0.02660 3.08955 D29 -0.36137 0.00559 0.00000 0.00211 0.03008 -0.33129 D30 1.09982 -0.00064 0.00000 -0.02474 -0.01203 1.08780 D31 -1.96144 0.00221 0.00000 -0.01154 0.00126 -1.96018 D32 3.14159 0.00000 0.00000 -0.04500 0.00000 3.14159 D33 0.81312 0.00946 0.00000 -0.02511 -0.03312 0.77999 D34 -1.70130 0.00955 0.00000 -0.01865 0.04313 -1.65817 D35 1.70130 -0.00955 0.00000 -0.08302 -0.04313 1.65817 D36 -0.62717 -0.00010 0.00000 -0.06313 -0.07626 -0.70343 D37 3.14159 0.00000 0.00000 -0.05667 0.00000 3.14159 D38 -0.81312 -0.00946 0.00000 -0.06268 0.03312 -0.77999 D39 3.14159 0.00000 0.00000 -0.04279 0.00000 3.14159 D40 0.62717 0.00010 0.00000 -0.03634 0.07626 0.70343 D41 -1.09982 0.00064 0.00000 -0.00301 0.01203 -1.08780 D42 1.96144 -0.00221 0.00000 -0.01597 -0.00126 1.96018 Item Value Threshold Converged? Maximum Force 0.031404 0.000450 NO RMS Force 0.009404 0.000300 NO Maximum Displacement 0.144176 0.001800 NO RMS Displacement 0.050370 0.001200 NO Predicted change in Energy=-1.106230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471728 -0.416747 0.856684 2 6 0 0.376581 0.362259 1.977441 3 6 0 1.451622 1.009006 2.592742 4 6 0 1.093317 -2.261034 2.718773 5 6 0 2.168358 -1.614287 3.334074 6 6 0 2.073211 -0.835281 4.454832 7 1 0 -0.465026 -0.661087 0.368180 8 1 0 -0.584647 0.417070 2.473454 9 1 0 3.129586 -1.669098 2.838062 10 1 0 1.246274 -0.614411 5.048999 11 1 0 3.009965 -0.590942 4.943336 12 1 0 1.298665 -0.637618 0.262517 13 1 0 1.177887 1.856117 3.214418 14 1 0 2.474189 1.044669 2.240392 15 1 0 0.070750 -2.296698 3.071124 16 1 0 1.367052 -3.108145 2.097097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368210 0.000000 3 C 2.450890 1.397351 0.000000 4 C 2.693538 2.818679 3.292025 0.000000 5 C 3.232664 2.992933 2.818679 1.397351 0.000000 6 C 3.960629 3.232664 2.693538 2.450890 1.368210 7 H 1.084364 2.084529 3.378080 3.242461 4.079195 8 H 2.103598 1.083048 2.123913 3.169856 3.527905 9 H 3.543790 3.527905 3.169856 2.123913 1.083048 10 H 4.267844 3.338370 2.951414 2.857397 2.188826 11 H 4.813908 4.079195 3.242461 3.378080 2.084529 12 H 1.041942 2.188826 2.857397 2.951414 3.338370 13 H 3.350147 2.098527 1.085822 4.147740 3.610963 14 H 2.839056 2.221438 1.082159 3.614323 2.891319 15 H 2.932361 2.891319 3.614323 1.082159 2.221438 16 H 3.095780 3.610963 4.147740 1.085822 2.098527 6 7 8 9 10 6 C 0.000000 7 H 4.813908 0.000000 8 H 3.543790 2.368314 0.000000 9 H 2.103598 4.476342 4.275578 0.000000 10 H 1.041942 4.984054 3.324102 3.089899 0.000000 11 H 1.084364 5.745653 4.476342 2.368314 1.767009 12 H 4.267844 1.767009 3.089899 3.324102 4.786825 13 H 3.095780 4.139631 2.392992 4.046964 3.077965 14 H 2.932361 3.879918 3.131242 2.855046 3.485484 15 H 2.839056 3.204401 2.855046 3.131242 2.850252 16 H 3.350147 3.511945 4.046964 2.392992 3.866138 11 12 13 14 15 11 H 0.000000 12 H 4.984054 0.000000 13 H 3.511945 3.866138 0.000000 14 H 3.204401 2.850252 1.813167 0.000000 15 H 3.879918 3.485484 4.300251 4.198973 0.000000 16 H 4.139631 3.077965 5.091963 4.300251 1.813167 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800741 0.209267 -1.799074 2 6 0 -0.895888 0.988273 -0.678317 3 6 0 0.179152 1.635020 -0.063015 4 6 0 -0.179152 -1.635020 0.063015 5 6 0 0.895888 -0.988273 0.678317 6 6 0 0.800741 -0.209267 1.799074 7 1 0 -1.737495 -0.035072 -2.287578 8 1 0 -1.857117 1.043084 -0.182304 9 1 0 1.857117 -1.043084 0.182304 10 1 0 -0.026196 0.011604 2.393241 11 1 0 1.737495 0.035072 2.287578 12 1 0 0.026196 -0.011604 -2.393241 13 1 0 -0.094583 2.482131 0.558661 14 1 0 1.201720 1.670684 -0.415366 15 1 0 -1.201720 -1.670684 0.415366 16 1 0 0.094583 -2.482131 -0.558661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6804468 2.7783442 1.9850568 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 217.5121099601 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.545322787 A.U. after 11 cycles Convg = 0.2488D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038568210 -0.020974446 0.024415374 2 6 0.033617281 0.016938081 0.000915448 3 6 -0.015394228 0.008598443 0.017066123 4 6 0.015394228 -0.008598443 -0.017066123 5 6 -0.033617281 -0.016938081 -0.000915448 6 6 0.038568210 0.020974446 -0.024415374 7 1 0.004678973 -0.009980636 0.006473469 8 1 0.003517274 0.007754058 -0.008542068 9 1 -0.003517274 -0.007754058 0.008542068 10 1 -0.027407548 -0.006544213 0.005032690 11 1 -0.004678973 0.009980636 -0.006473469 12 1 0.027407548 0.006544213 -0.005032690 13 1 0.006540050 -0.010399887 0.005566346 14 1 -0.011527253 -0.005919376 -0.006313043 15 1 0.011527253 0.005919376 0.006313043 16 1 -0.006540050 0.010399887 -0.005566346 ------------------------------------------------------------------- Cartesian Forces: Max 0.038568210 RMS 0.015892162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031651222 RMS 0.008499706 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 --- -0.00521 0.00511 0.01015 0.01650 0.01989 Eigenvalues --- 0.02047 0.02358 0.02377 0.02407 0.02520 Eigenvalues --- 0.02791 0.02973 0.03420 0.03604 0.06729 Eigenvalues --- 0.06870 0.09692 0.10214 0.10665 0.10891 Eigenvalues --- 0.11570 0.11997 0.13572 0.13822 0.15926 Eigenvalues --- 0.15960 0.17122 0.21815 0.34408 0.34429 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34453 Eigenvalues --- 0.34599 0.34614 0.37736 0.43305 0.46556 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.01663 -0.00095 -0.03744 0.01627 -0.00519 R6 R7 R8 R9 R10 1 0.46114 0.00701 -0.00252 0.01627 -0.00252 R11 R12 R13 R14 R15 1 0.00701 0.01663 -0.00519 -0.03744 -0.00095 R16 A1 A2 A3 A4 1 0.68699 -0.00106 -0.04425 0.02287 0.02579 A5 A6 A7 A8 A9 1 -0.00196 -0.01744 0.02369 -0.00932 0.02857 A10 A11 A12 A13 A14 1 -0.04237 0.03464 -0.01915 0.02369 0.03464 A15 A16 A17 A18 A19 1 -0.04237 0.02857 -0.00932 -0.01915 0.02579 A20 A21 A22 A23 A24 1 -0.01744 -0.00196 -0.04425 -0.00106 0.02287 A25 A26 A27 A28 A29 1 -0.01737 0.04736 -0.00072 -0.01737 -0.00072 A30 D1 D2 D3 D4 1 0.04736 0.18754 0.10529 0.08632 0.00407 D5 D6 D7 D8 D9 1 -0.15120 -0.10694 -0.10097 -0.06859 -0.02433 D10 D11 D12 D13 D14 1 -0.01836 0.00000 0.00436 -0.03306 0.03306 D15 D16 D17 D18 D19 1 0.03742 0.00000 -0.00436 0.00000 -0.03742 D20 D21 D22 D23 D24 1 0.15120 0.06859 0.10097 0.01836 0.10694 D25 D26 D27 D28 D29 1 0.02433 -0.08632 -0.18754 -0.00407 -0.10529 D30 D31 D32 D33 D34 1 0.12177 0.03952 0.00000 0.05319 -0.06787 D35 D36 D37 D38 D39 1 0.06787 0.12106 0.00000 -0.05319 0.00000 D40 D41 D42 1 -0.12106 -0.12177 -0.03952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03638 0.01663 -0.03781 -0.00521 2 R2 0.00116 -0.00095 0.00000 0.00511 3 R3 -0.00254 -0.03744 0.00000 0.01015 4 R4 -0.03747 0.01627 -0.01155 0.01650 5 R5 -0.00067 -0.00519 0.00000 0.01989 6 R6 0.63397 0.46114 0.00723 0.02047 7 R7 -0.00240 0.00701 0.00000 0.02358 8 R8 -0.00218 -0.00252 0.01144 0.02377 9 R9 -0.03747 0.01627 0.00000 0.02407 10 R10 -0.00218 -0.00252 0.00693 0.02520 11 R11 -0.00240 0.00701 -0.01165 0.02791 12 R12 0.03638 0.01663 0.00000 0.02973 13 R13 -0.00067 -0.00519 0.00815 0.03420 14 R14 -0.00254 -0.03744 0.00000 0.03604 15 R15 0.00116 -0.00095 0.00000 0.06729 16 R16 -0.65463 0.68699 -0.01598 0.06870 17 A1 -0.00464 -0.00106 -0.00596 0.09692 18 A2 0.00349 -0.04425 0.00000 0.10214 19 A3 -0.01145 0.02287 0.00000 0.10665 20 A4 0.01134 0.02579 -0.00470 0.10891 21 A5 -0.00707 -0.00196 0.00000 0.11570 22 A6 -0.00469 -0.01744 -0.00094 0.11997 23 A7 -0.09239 0.02369 -0.03415 0.13572 24 A8 0.01071 -0.00932 0.00000 0.13822 25 A9 0.00674 0.02857 0.00000 0.15926 26 A10 0.02528 -0.04237 -0.00046 0.15960 27 A11 -0.00259 0.03464 0.00000 0.17122 28 A12 0.01141 -0.01915 0.03403 0.21815 29 A13 -0.09239 0.02369 -0.01621 0.34408 30 A14 -0.00259 0.03464 -0.00493 0.34429 31 A15 0.02528 -0.04237 0.00000 0.34435 32 A16 0.00674 0.02857 0.00000 0.34435 33 A17 0.01071 -0.00932 0.00000 0.34440 34 A18 0.01141 -0.01915 0.00000 0.34440 35 A19 0.01134 0.02579 -0.00938 0.34453 36 A20 -0.00469 -0.01744 0.00000 0.34599 37 A21 -0.00707 -0.00196 -0.01313 0.34614 38 A22 0.00349 -0.04425 0.02629 0.37736 39 A23 -0.00464 -0.00106 0.00137 0.43305 40 A24 -0.01145 0.02287 0.02195 0.46556 41 A25 0.07223 -0.01737 0.00000 0.49094 42 A26 -0.01531 0.04736 0.00000 0.49094 43 A27 -0.00277 -0.00072 0.000001000.00000 44 A28 0.07223 -0.01737 0.000001000.00000 45 A29 -0.00277 -0.00072 0.000001000.00000 46 A30 -0.01531 0.04736 0.000001000.00000 47 D1 0.04895 0.18754 0.000001000.00000 48 D2 0.05471 0.10529 0.000001000.00000 49 D3 -0.01245 0.08632 0.000001000.00000 50 D4 -0.00670 0.00407 0.000001000.00000 51 D5 0.08883 -0.15120 0.000001000.00000 52 D6 0.07044 -0.10694 0.000001000.00000 53 D7 -0.00642 -0.10097 0.000001000.00000 54 D8 0.08298 -0.06859 0.000001000.00000 55 D9 0.06458 -0.02433 0.000001000.00000 56 D10 -0.01227 -0.01836 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03747 0.00436 0.000001000.00000 59 D13 0.09132 -0.03306 0.000001000.00000 60 D14 -0.09132 0.03306 0.000001000.00000 61 D15 -0.05385 0.03742 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03747 -0.00436 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05385 -0.03742 0.000001000.00000 66 D20 -0.08883 0.15120 0.000001000.00000 67 D21 -0.08298 0.06859 0.000001000.00000 68 D22 0.00642 0.10097 0.000001000.00000 69 D23 0.01227 0.01836 0.000001000.00000 70 D24 -0.07044 0.10694 0.000001000.00000 71 D25 -0.06458 0.02433 0.000001000.00000 72 D26 0.01245 -0.08632 0.000001000.00000 73 D27 -0.04895 -0.18754 0.000001000.00000 74 D28 0.00670 -0.00407 0.000001000.00000 75 D29 -0.05471 -0.10529 0.000001000.00000 76 D30 0.07430 0.12177 0.000001000.00000 77 D31 0.08006 0.03952 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03716 0.05319 0.000001000.00000 80 D34 0.09066 -0.06787 0.000001000.00000 81 D35 -0.09066 0.06787 0.000001000.00000 82 D36 -0.05349 0.12106 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03716 -0.05319 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05349 -0.12106 0.000001000.00000 87 D41 -0.07430 -0.12177 0.000001000.00000 88 D42 -0.08006 -0.03952 0.000001000.00000 RFO step: Lambda0=3.529552703D-02 Lambda=-2.95872382D-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)= 0.03888784 RMS(Int)= 0.00047118 Iteration 2 RMS(Cart)= 0.00040444 RMS(Int)= 0.00014732 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58554 0.01393 0.00000 0.01299 0.01296 2.59850 R2 2.04915 -0.00471 0.00000 -0.00404 -0.00404 2.04511 R3 1.96899 0.02323 0.00000 0.00506 0.00506 1.97405 R4 2.64061 -0.00820 0.00000 -0.00059 -0.00057 2.64004 R5 2.04666 -0.00664 0.00000 -0.00636 -0.00636 2.04030 R6 6.22103 -0.00750 0.00000 0.18396 0.18388 6.40491 R7 2.05191 -0.00658 0.00000 -0.00289 -0.00289 2.04902 R8 2.04498 -0.00903 0.00000 -0.00743 -0.00743 2.03756 R9 2.64061 -0.00820 0.00000 -0.00059 -0.00057 2.64004 R10 2.04498 -0.00903 0.00000 -0.00743 -0.00743 2.03756 R11 2.05191 -0.00658 0.00000 -0.00289 -0.00289 2.04902 R12 2.58554 0.01393 0.00000 0.01299 0.01296 2.59850 R13 2.04666 -0.00664 0.00000 -0.00636 -0.00636 2.04030 R14 1.96899 0.02323 0.00000 0.00506 0.00506 1.97405 R15 2.04915 -0.00471 0.00000 -0.00404 -0.00404 2.04511 R16 7.48450 -0.03165 0.00000 0.13410 0.13417 7.61868 A1 2.02332 0.00668 0.00000 0.01095 0.01068 2.03401 A2 2.26920 -0.01296 0.00000 -0.04299 -0.04316 2.22605 A3 1.96162 0.00722 0.00000 0.02196 0.02140 1.98302 A4 2.17817 0.01523 0.00000 0.02672 0.02662 2.20479 A5 2.05520 -0.00812 0.00000 -0.01016 -0.01023 2.04497 A6 2.04623 -0.00729 0.00000 -0.01479 -0.01485 2.03137 A7 1.01617 -0.00710 0.00000 -0.00734 -0.00724 1.00893 A8 2.00341 0.00905 0.00000 0.01892 0.01900 2.02241 A9 2.21287 -0.01020 0.00000 -0.01066 -0.01067 2.20220 A10 2.38269 0.00322 0.00000 -0.01836 -0.01827 2.36442 A11 1.71939 -0.00603 0.00000 0.00342 0.00329 1.72268 A12 1.98114 0.00355 0.00000 0.00031 0.00010 1.98124 A13 1.01617 -0.00710 0.00000 -0.00734 -0.00724 1.00893 A14 1.71939 -0.00603 0.00000 0.00342 0.00329 1.72268 A15 2.38269 0.00322 0.00000 -0.01836 -0.01827 2.36442 A16 2.21287 -0.01020 0.00000 -0.01066 -0.01067 2.20220 A17 2.00341 0.00905 0.00000 0.01892 0.01900 2.02241 A18 1.98114 0.00355 0.00000 0.00031 0.00010 1.98124 A19 2.17817 0.01523 0.00000 0.02672 0.02662 2.20479 A20 2.04623 -0.00729 0.00000 -0.01479 -0.01485 2.03137 A21 2.05520 -0.00812 0.00000 -0.01016 -0.01023 2.04497 A22 2.26920 -0.01296 0.00000 -0.04299 -0.04316 2.22605 A23 2.02332 0.00668 0.00000 0.01095 0.01068 2.03401 A24 1.96162 0.00722 0.00000 0.02196 0.02140 1.98302 A25 0.85544 -0.00461 0.00000 -0.00446 -0.00414 0.85130 A26 2.39612 -0.00179 0.00000 0.01191 0.01175 2.40787 A27 1.74644 -0.00569 0.00000 -0.00950 -0.00948 1.73696 A28 0.85544 -0.00461 0.00000 -0.00446 -0.00414 0.85130 A29 1.74644 -0.00569 0.00000 -0.00950 -0.00948 1.73696 A30 2.39612 -0.00179 0.00000 0.01191 0.01175 2.40787 D1 -2.90392 -0.00835 0.00000 0.05002 0.04997 -2.85395 D2 0.33129 -0.00548 0.00000 0.02798 0.02790 0.35919 D3 -0.04158 -0.00233 0.00000 0.00714 0.00738 -0.03420 D4 -3.08955 0.00054 0.00000 -0.01489 -0.01469 -3.10424 D5 -1.24098 0.01019 0.00000 -0.03173 -0.03170 -1.27268 D6 2.75844 0.01072 0.00000 -0.00160 -0.00147 2.75698 D7 0.08149 0.00302 0.00000 -0.02458 -0.02458 0.05691 D8 1.80743 0.00728 0.00000 -0.00958 -0.00957 1.79785 D9 -0.47633 0.00781 0.00000 0.02055 0.02066 -0.45567 D10 3.12990 0.00011 0.00000 -0.00243 -0.00246 3.12744 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.90260 -0.00622 0.00000 -0.01305 -0.01306 -0.91566 D13 1.50728 -0.00507 0.00000 -0.03213 -0.03202 1.47526 D14 -1.50728 0.00507 0.00000 0.03213 0.03202 -1.47526 D15 0.73171 -0.00115 0.00000 0.01908 0.01896 0.75068 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.90260 0.00622 0.00000 0.01305 0.01306 0.91566 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.73171 0.00115 0.00000 -0.01908 -0.01896 -0.75068 D20 1.24098 -0.01019 0.00000 0.03173 0.03170 1.27268 D21 -1.80743 -0.00728 0.00000 0.00958 0.00957 -1.79785 D22 -0.08149 -0.00302 0.00000 0.02458 0.02458 -0.05691 D23 -3.12990 -0.00011 0.00000 0.00243 0.00246 -3.12744 D24 -2.75844 -0.01072 0.00000 0.00160 0.00147 -2.75698 D25 0.47633 -0.00781 0.00000 -0.02055 -0.02066 0.45567 D26 0.04158 0.00233 0.00000 -0.00714 -0.00738 0.03420 D27 2.90392 0.00835 0.00000 -0.05002 -0.04997 2.85395 D28 3.08955 -0.00054 0.00000 0.01489 0.01469 3.10424 D29 -0.33129 0.00548 0.00000 -0.02798 -0.02790 -0.35919 D30 1.08780 -0.00163 0.00000 0.04165 0.04163 1.12943 D31 -1.96018 0.00124 0.00000 0.01961 0.01956 -1.94062 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.77999 0.01009 0.00000 0.05016 0.05046 0.83046 D34 -1.65817 0.00814 0.00000 0.00259 0.00267 -1.65550 D35 1.65817 -0.00814 0.00000 -0.00259 -0.00267 1.65550 D36 -0.70343 0.00195 0.00000 0.04757 0.04779 -0.65564 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.77999 -0.01009 0.00000 -0.05016 -0.05046 -0.83046 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.70343 -0.00195 0.00000 -0.04757 -0.04779 0.65564 D41 -1.08780 0.00163 0.00000 -0.04165 -0.04163 -1.12943 D42 1.96018 -0.00124 0.00000 -0.01961 -0.01956 1.94062 Item Value Threshold Converged? Maximum Force 0.031651 0.000450 NO RMS Force 0.008500 0.000300 NO Maximum Displacement 0.102499 0.001800 NO RMS Displacement 0.038931 0.001200 NO Predicted change in Energy= 2.187410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453282 -0.403619 0.827375 2 6 0 0.381199 0.381161 1.954200 3 6 0 1.442433 1.057440 2.560972 4 6 0 1.102506 -2.309469 2.750544 5 6 0 2.163740 -1.633190 3.357316 6 6 0 2.091656 -0.848410 4.484141 7 1 0 -0.483234 -0.627863 0.333549 8 1 0 -0.572237 0.433901 2.458074 9 1 0 3.117176 -1.685930 2.853442 10 1 0 1.251127 -0.657807 5.074407 11 1 0 3.028173 -0.624166 4.977967 12 1 0 1.293811 -0.594221 0.237109 13 1 0 1.170372 1.898408 3.189021 14 1 0 2.458610 1.098909 2.202862 15 1 0 0.086329 -2.350938 3.108654 16 1 0 1.374567 -3.150437 2.122495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375067 0.000000 3 C 2.473554 1.397048 0.000000 4 C 2.784301 2.897230 3.389331 0.000000 5 C 3.292129 3.033776 2.897230 1.397048 0.000000 6 C 4.031630 3.292129 2.784301 2.473554 1.375067 7 H 1.082226 2.095682 3.392618 3.344284 4.142502 8 H 2.100550 1.079681 2.111465 3.227442 3.545007 9 H 3.584075 3.545007 3.227442 2.111465 1.079681 10 H 4.328793 3.401753 3.048939 2.854893 2.175462 11 H 4.889388 4.142502 3.344284 3.392618 2.095682 12 H 1.044621 2.175462 2.854893 3.048939 3.401753 13 H 3.375044 2.109411 1.084292 4.231205 3.672504 14 H 2.858477 2.211929 1.078229 3.708910 2.980617 15 H 3.021745 2.980617 3.708910 1.078229 2.211929 16 H 3.173501 3.672504 4.231205 1.084292 2.109411 6 7 8 9 10 6 C 0.000000 7 H 4.889388 0.000000 8 H 3.584075 2.376736 0.000000 9 H 2.100550 4.520212 4.273379 0.000000 10 H 1.044621 5.048232 3.370710 3.077639 0.000000 11 H 1.082226 5.822423 4.520212 2.376736 1.779979 12 H 4.328793 1.779979 3.077639 3.370710 4.837904 13 H 3.173501 4.155741 2.390764 4.092693 3.177332 14 H 3.021745 3.889797 3.113423 2.934671 3.576289 15 H 2.858477 3.315811 2.934671 3.113423 2.843876 16 H 3.375044 3.607649 4.092693 2.390764 3.865518 11 12 13 14 15 11 H 0.000000 12 H 5.048232 0.000000 13 H 3.607649 3.865518 0.000000 14 H 3.315811 2.843876 1.808664 0.000000 15 H 3.889797 3.576289 4.386177 4.283646 0.000000 16 H 4.155741 3.177332 5.164302 4.386177 1.808664 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819187 0.222395 -1.828383 2 6 0 -0.891270 1.007176 -0.701558 3 6 0 0.169963 1.683455 -0.094786 4 6 0 -0.169963 -1.683455 0.094786 5 6 0 0.891270 -1.007176 0.701558 6 6 0 0.819187 -0.222395 1.828383 7 1 0 -1.755704 -0.001849 -2.322209 8 1 0 -1.844707 1.059916 -0.197684 9 1 0 1.844707 -1.059916 0.197684 10 1 0 -0.021342 -0.031793 2.418649 11 1 0 1.755704 0.001849 2.322209 12 1 0 0.021342 0.031793 -2.418649 13 1 0 -0.102097 2.524423 0.533263 14 1 0 1.186140 1.724924 -0.452896 15 1 0 -1.186140 -1.724924 0.452896 16 1 0 0.102097 -2.524423 -0.533263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930353 2.6628533 1.9066900 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.2378318078 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.542568396 A.U. after 10 cycles Convg = 0.7922D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028384828 -0.011258863 0.028740172 2 6 0.027947333 0.013842211 -0.000891480 3 6 -0.014207891 0.002282309 0.013098648 4 6 0.014207891 -0.002282309 -0.013098648 5 6 -0.027947333 -0.013842211 0.000891480 6 6 0.028384828 0.011258863 -0.028740172 7 1 0.004139080 -0.011139881 0.006905053 8 1 0.000509811 0.007445664 -0.007360923 9 1 -0.000509811 -0.007445664 0.007360923 10 1 -0.023623670 -0.004138889 0.005438108 11 1 -0.004139080 0.011139881 -0.006905053 12 1 0.023623670 0.004138889 -0.005438108 13 1 0.004683330 -0.010578009 0.005250863 14 1 -0.007977472 -0.005903701 -0.006223391 15 1 0.007977472 0.005903701 0.006223391 16 1 -0.004683330 0.010578009 -0.005250863 ------------------------------------------------------------------- Cartesian Forces: Max 0.028740172 RMS 0.013405153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032518370 RMS 0.007362192 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 3 4 5 6 7 Eigenvalues --- 0.00105 0.00502 0.00947 0.01029 0.01927 Eigenvalues --- 0.02200 0.02331 0.02356 0.02480 0.02548 Eigenvalues --- 0.03036 0.03147 0.03593 0.03626 0.05756 Eigenvalues --- 0.06662 0.09346 0.09967 0.10522 0.10847 Eigenvalues --- 0.11612 0.11967 0.13333 0.13816 0.15959 Eigenvalues --- 0.15995 0.17156 0.22071 0.34229 0.34429 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34488 Eigenvalues --- 0.34599 0.34684 0.38872 0.44870 0.46639 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00140 -0.00892 -0.00754 -0.00279 0.00579 R6 R7 R8 R9 R10 1 0.22349 -0.00519 0.00539 -0.00279 0.00539 R11 R12 R13 R14 R15 1 -0.00519 0.00140 0.00579 -0.00754 -0.00892 R16 A1 A2 A3 A4 1 0.77373 0.01454 -0.02499 0.02494 0.00791 A5 A6 A7 A8 A9 1 0.00248 -0.00356 0.03749 0.00750 0.00909 A10 A11 A12 A13 A14 1 -0.07600 0.00713 0.00239 0.03749 0.00713 A15 A16 A17 A18 A19 1 -0.07600 0.00909 0.00750 0.00239 0.00791 A20 A21 A22 A23 A24 1 -0.00356 0.00248 -0.02499 0.01454 0.02494 A25 A26 A27 A28 A29 1 -0.04634 0.01385 -0.02821 -0.04634 -0.02821 A30 D1 D2 D3 D4 1 0.01385 0.12973 0.01072 0.19158 0.07256 D5 D6 D7 D8 D9 1 -0.18728 -0.09818 -0.15015 -0.06887 0.02023 D10 D11 D12 D13 D14 1 -0.03173 0.00000 -0.00466 -0.08811 0.08811 D15 D16 D17 D18 D19 1 0.08345 0.00000 0.00466 0.00000 -0.08345 D20 D21 D22 D23 D24 1 0.18728 0.06887 0.15015 0.03173 0.09818 D25 D26 D27 D28 D29 1 -0.02023 -0.19158 -0.12973 -0.07256 -0.01072 D30 D31 D32 D33 D34 1 0.11661 -0.00241 0.00000 -0.01954 -0.04260 D35 D36 D37 D38 D39 1 0.04260 0.02306 0.00000 0.01954 0.00000 D40 D41 D42 1 -0.02306 -0.11661 0.00241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03753 0.00140 -0.03690 0.00105 2 R2 0.00102 -0.00892 0.00000 0.00502 3 R3 -0.00220 -0.00754 -0.02095 0.00947 4 R4 -0.03745 -0.00279 0.00000 0.01029 5 R5 -0.00089 0.00579 0.00000 0.01927 6 R6 0.64058 0.22349 0.00350 0.02200 7 R7 -0.00248 -0.00519 0.00871 0.02331 8 R8 -0.00244 0.00539 0.00000 0.02356 9 R9 -0.03745 -0.00279 0.00000 0.02480 10 R10 -0.00244 0.00539 -0.00321 0.02548 11 R11 -0.00248 -0.00519 0.00000 0.03036 12 R12 0.03753 0.00140 -0.00043 0.03147 13 R13 -0.00089 0.00579 0.00724 0.03593 14 R14 -0.00220 -0.00754 0.00000 0.03626 15 R15 0.00102 -0.00892 -0.02035 0.05756 16 R16 -0.64879 0.77373 0.00000 0.06662 17 A1 -0.00568 0.01454 -0.00774 0.09346 18 A2 0.00071 -0.02499 0.00000 0.09967 19 A3 -0.01064 0.02494 0.00000 0.10522 20 A4 0.01257 0.00791 -0.00552 0.10847 21 A5 -0.00822 0.00248 0.00000 0.11612 22 A6 -0.00459 -0.00356 0.00024 0.11967 23 A7 -0.09332 0.03749 -0.02464 0.13333 24 A8 0.00935 0.00750 0.00000 0.13816 25 A9 0.00646 0.00909 0.00000 0.15959 26 A10 0.02530 -0.07600 -0.00104 0.15995 27 A11 -0.00211 0.00713 0.00000 0.17156 28 A12 0.01176 0.00239 0.02347 0.22071 29 A13 -0.09332 0.03749 -0.00937 0.34229 30 A14 -0.00211 0.00713 -0.00294 0.34429 31 A15 0.02530 -0.07600 0.00000 0.34435 32 A16 0.00646 0.00909 0.00000 0.34435 33 A17 0.00935 0.00750 0.00000 0.34440 34 A18 0.01176 0.00239 0.00000 0.34440 35 A19 0.01257 0.00791 -0.00580 0.34488 36 A20 -0.00459 -0.00356 0.00000 0.34599 37 A21 -0.00822 0.00248 -0.01421 0.34684 38 A22 0.00071 -0.02499 0.02233 0.38872 39 A23 -0.00568 0.01454 -0.01026 0.44870 40 A24 -0.01064 0.02494 0.01478 0.46639 41 A25 0.07381 -0.04634 0.00000 0.49094 42 A26 -0.01447 0.01385 0.00000 0.49094 43 A27 -0.00125 -0.02821 0.000001000.00000 44 A28 0.07381 -0.04634 0.000001000.00000 45 A29 -0.00125 -0.02821 0.000001000.00000 46 A30 -0.01447 0.01385 0.000001000.00000 47 D1 0.05155 0.12973 0.000001000.00000 48 D2 0.05600 0.01072 0.000001000.00000 49 D3 -0.01145 0.19158 0.000001000.00000 50 D4 -0.00700 0.07256 0.000001000.00000 51 D5 0.08558 -0.18728 0.000001000.00000 52 D6 0.07001 -0.09818 0.000001000.00000 53 D7 -0.00764 -0.15015 0.000001000.00000 54 D8 0.08102 -0.06887 0.000001000.00000 55 D9 0.06545 0.02023 0.000001000.00000 56 D10 -0.01220 -0.03173 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03641 -0.00466 0.000001000.00000 59 D13 0.08896 -0.08811 0.000001000.00000 60 D14 -0.08896 0.08811 0.000001000.00000 61 D15 -0.05255 0.08345 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03641 0.00466 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05255 -0.08345 0.000001000.00000 66 D20 -0.08558 0.18728 0.000001000.00000 67 D21 -0.08102 0.06887 0.000001000.00000 68 D22 0.00764 0.15015 0.000001000.00000 69 D23 0.01220 0.03173 0.000001000.00000 70 D24 -0.07001 0.09818 0.000001000.00000 71 D25 -0.06545 -0.02023 0.000001000.00000 72 D26 0.01145 -0.19158 0.000001000.00000 73 D27 -0.05155 -0.12973 0.000001000.00000 74 D28 0.00700 -0.07256 0.000001000.00000 75 D29 -0.05600 -0.01072 0.000001000.00000 76 D30 0.07505 0.11661 0.000001000.00000 77 D31 0.07950 -0.00241 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04001 -0.01954 0.000001000.00000 80 D34 0.09161 -0.04260 0.000001000.00000 81 D35 -0.09161 0.04260 0.000001000.00000 82 D36 -0.05161 0.02306 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04001 0.01954 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05161 -0.02306 0.000001000.00000 87 D41 -0.07505 -0.11661 0.000001000.00000 88 D42 -0.07950 0.00241 0.000001000.00000 RFO step: Lambda0=3.743073031D-02 Lambda=-2.85113783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.02747797 RMS(Int)= 0.00079382 Iteration 2 RMS(Cart)= 0.00055502 RMS(Int)= 0.00034224 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00034224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59850 0.00860 0.00000 0.00208 0.00199 2.60049 R2 2.04511 -0.00442 0.00000 -0.00726 -0.00726 2.03785 R3 1.97405 0.02133 0.00000 0.01533 0.01533 1.98938 R4 2.64004 -0.00849 0.00000 -0.00980 -0.01001 2.63003 R5 2.04030 -0.00352 0.00000 0.00081 0.00081 2.04111 R6 6.40491 -0.01142 0.00000 0.05628 0.05627 6.46117 R7 2.04902 -0.00634 0.00000 -0.00840 -0.00840 2.04061 R8 2.03756 -0.00568 0.00000 -0.00154 -0.00154 2.03601 R9 2.64004 -0.00849 0.00000 -0.00980 -0.01001 2.63003 R10 2.03756 -0.00568 0.00000 -0.00154 -0.00154 2.03601 R11 2.04902 -0.00634 0.00000 -0.00840 -0.00840 2.04061 R12 2.59850 0.00860 0.00000 0.00208 0.00199 2.60049 R13 2.04030 -0.00352 0.00000 0.00081 0.00081 2.04111 R14 1.97405 0.02133 0.00000 0.01533 0.01533 1.98938 R15 2.04511 -0.00442 0.00000 -0.00726 -0.00726 2.03785 R16 7.61868 -0.03252 0.00000 0.17170 0.17192 7.79060 A1 2.03401 0.00455 0.00000 0.02006 0.01982 2.05383 A2 2.22605 -0.00957 0.00000 -0.02492 -0.02527 2.20078 A3 1.98302 0.00621 0.00000 0.01710 0.01683 1.99985 A4 2.20479 0.01091 0.00000 0.01342 0.01313 2.21792 A5 2.04497 -0.00622 0.00000 -0.00595 -0.00615 2.03882 A6 2.03137 -0.00481 0.00000 -0.00510 -0.00530 2.02607 A7 1.00893 -0.00493 0.00000 0.00164 0.00191 1.01084 A8 2.02241 0.00655 0.00000 0.02946 0.03017 2.05258 A9 2.20220 -0.00868 0.00000 -0.02059 -0.02087 2.18133 A10 2.36442 0.00141 0.00000 -0.03755 -0.03791 2.32651 A11 1.72268 -0.00558 0.00000 -0.01274 -0.01317 1.70952 A12 1.98124 0.00425 0.00000 0.01073 0.00938 1.99062 A13 1.00893 -0.00493 0.00000 0.00164 0.00191 1.01084 A14 1.72268 -0.00558 0.00000 -0.01274 -0.01317 1.70952 A15 2.36442 0.00141 0.00000 -0.03755 -0.03791 2.32651 A16 2.20220 -0.00868 0.00000 -0.02059 -0.02087 2.18133 A17 2.02241 0.00655 0.00000 0.02946 0.03017 2.05258 A18 1.98124 0.00425 0.00000 0.01073 0.00938 1.99062 A19 2.20479 0.01091 0.00000 0.01342 0.01313 2.21792 A20 2.03137 -0.00481 0.00000 -0.00510 -0.00530 2.02607 A21 2.04497 -0.00622 0.00000 -0.00595 -0.00615 2.03882 A22 2.22605 -0.00957 0.00000 -0.02492 -0.02527 2.20078 A23 2.03401 0.00455 0.00000 0.02006 0.01982 2.05383 A24 1.98302 0.00621 0.00000 0.01710 0.01683 1.99985 A25 0.85130 -0.00270 0.00000 -0.01707 -0.01699 0.83431 A26 2.40787 -0.00267 0.00000 -0.00927 -0.00917 2.39870 A27 1.73696 -0.00473 0.00000 -0.02115 -0.02148 1.71548 A28 0.85130 -0.00270 0.00000 -0.01707 -0.01699 0.83431 A29 1.73696 -0.00473 0.00000 -0.02115 -0.02148 1.71548 A30 2.40787 -0.00267 0.00000 -0.00927 -0.00917 2.39870 D1 -2.85395 -0.00814 0.00000 0.01249 0.01237 -2.84158 D2 0.35919 -0.00586 0.00000 -0.02854 -0.02860 0.33059 D3 -0.03420 -0.00207 0.00000 0.06433 0.06409 0.02990 D4 -3.10424 0.00021 0.00000 0.02330 0.02312 -3.08112 D5 -1.27268 0.00811 0.00000 -0.05045 -0.05053 -1.32321 D6 2.75698 0.00972 0.00000 0.00622 0.00657 2.76355 D7 0.05691 0.00251 0.00000 -0.05089 -0.05113 0.00578 D8 1.79785 0.00579 0.00000 -0.00974 -0.00986 1.78800 D9 -0.45567 0.00740 0.00000 0.04693 0.04725 -0.40843 D10 3.12744 0.00019 0.00000 -0.01018 -0.01046 3.11699 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.91566 -0.00535 0.00000 -0.01692 -0.01703 -0.93268 D13 1.47526 -0.00449 0.00000 -0.06654 -0.06587 1.40939 D14 -1.47526 0.00449 0.00000 0.06654 0.06587 -1.40939 D15 0.75068 -0.00087 0.00000 0.04962 0.04885 0.79952 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.91566 0.00535 0.00000 0.01692 0.01703 0.93268 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.75068 0.00087 0.00000 -0.04962 -0.04885 -0.79952 D20 1.27268 -0.00811 0.00000 0.05045 0.05053 1.32321 D21 -1.79785 -0.00579 0.00000 0.00974 0.00986 -1.78800 D22 -0.05691 -0.00251 0.00000 0.05089 0.05113 -0.00578 D23 -3.12744 -0.00019 0.00000 0.01018 0.01046 -3.11699 D24 -2.75698 -0.00972 0.00000 -0.00622 -0.00657 -2.76355 D25 0.45567 -0.00740 0.00000 -0.04693 -0.04725 0.40843 D26 0.03420 0.00207 0.00000 -0.06433 -0.06409 -0.02990 D27 2.85395 0.00814 0.00000 -0.01249 -0.01237 2.84158 D28 3.10424 -0.00021 0.00000 -0.02330 -0.02312 3.08112 D29 -0.35919 0.00586 0.00000 0.02854 0.02860 -0.33059 D30 1.12943 -0.00157 0.00000 0.03755 0.03762 1.16705 D31 -1.94062 0.00071 0.00000 -0.00349 -0.00334 -1.94396 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.83046 0.00741 0.00000 0.00444 0.00409 0.83455 D34 -1.65550 0.00750 0.00000 0.02453 0.02432 -1.63118 D35 1.65550 -0.00750 0.00000 -0.02452 -0.02432 1.63118 D36 -0.65564 -0.00009 0.00000 -0.02009 -0.02023 -0.67587 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83046 -0.00741 0.00000 -0.00444 -0.00409 -0.83455 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.65564 0.00009 0.00000 0.02009 0.02023 0.67587 D41 -1.12943 0.00157 0.00000 -0.03755 -0.03762 -1.16705 D42 1.94062 -0.00071 0.00000 0.00349 0.00334 1.94396 Item Value Threshold Converged? Maximum Force 0.032518 0.000450 NO RMS Force 0.007362 0.000300 NO Maximum Displacement 0.075662 0.001800 NO RMS Displacement 0.027450 0.001200 NO Predicted change in Energy= 2.709539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434127 -0.378855 0.788926 2 6 0 0.380234 0.381794 1.934444 3 6 0 1.429890 1.071885 2.533579 4 6 0 1.115048 -2.323914 2.777937 5 6 0 2.164705 -1.633823 3.377072 6 6 0 2.110812 -0.873174 4.522590 7 1 0 -0.497557 -0.613592 0.299259 8 1 0 -0.571728 0.430954 2.442371 9 1 0 3.116667 -1.682982 2.869145 10 1 0 1.252010 -0.683099 5.101016 11 1 0 3.042496 -0.638437 5.012256 12 1 0 1.292929 -0.568929 0.210500 13 1 0 1.179351 1.888316 3.194441 14 1 0 2.441069 1.101456 2.162823 15 1 0 0.103870 -2.353484 3.148693 16 1 0 1.365588 -3.140345 2.117075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376119 0.000000 3 C 2.477904 1.391750 0.000000 4 C 2.864101 2.927847 3.419106 0.000000 5 C 3.356836 3.054214 2.927847 1.391750 0.000000 6 C 4.122606 3.356836 2.864101 2.477904 1.376119 7 H 1.078383 2.105977 3.398245 3.416071 4.195407 8 H 2.097955 1.080111 2.103709 3.247632 3.553172 9 H 3.636494 3.553172 3.247632 2.103709 1.080111 10 H 4.399503 3.452705 3.115019 2.847407 2.169993 11 H 4.970664 4.195407 3.416071 3.398245 2.105977 12 H 1.052733 2.169993 2.847407 3.115019 3.452705 13 H 3.388499 2.120328 1.079846 4.233260 3.661931 14 H 2.847232 2.194792 1.077412 3.724225 3.005417 15 H 3.094630 3.005417 3.724225 1.077412 2.194792 16 H 3.202722 3.661931 4.233260 1.079846 2.120328 6 7 8 9 10 6 C 0.000000 7 H 4.970664 0.000000 8 H 3.636494 2.385268 0.000000 9 H 2.097955 4.561856 4.272601 0.000000 10 H 1.052733 5.111036 3.411090 3.075380 0.000000 11 H 1.078383 5.894483 4.561856 2.385268 1.793241 12 H 4.399503 1.793241 3.075380 3.411090 4.892020 13 H 3.202722 4.177755 2.399124 4.075927 3.201950 14 H 3.094630 3.879405 3.099140 2.951003 3.637510 15 H 2.847232 3.392376 2.951003 3.099140 2.814246 16 H 3.388499 3.627705 4.075927 2.399124 3.867151 11 12 13 14 15 11 H 0.000000 12 H 5.111036 0.000000 13 H 3.627705 3.867151 0.000000 14 H 3.392376 2.814246 1.809784 0.000000 15 H 3.879405 3.637510 4.376257 4.286147 0.000000 16 H 4.177755 3.201950 5.146147 4.376257 1.809784 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838343 0.247159 -1.866832 2 6 0 -0.892235 1.007809 -0.721314 3 6 0 0.157421 1.697900 -0.122179 4 6 0 -0.157421 -1.697900 0.122179 5 6 0 0.892235 -1.007809 0.721314 6 6 0 0.838343 -0.247159 1.866832 7 1 0 -1.770026 0.012423 -2.356499 8 1 0 -1.844198 1.056968 -0.213387 9 1 0 1.844198 -1.056968 0.213387 10 1 0 -0.020459 -0.057085 2.445258 11 1 0 1.770026 -0.012423 2.356499 12 1 0 0.020459 0.057085 -2.445258 13 1 0 -0.093118 2.514330 0.538683 14 1 0 1.168600 1.727470 -0.492935 15 1 0 -1.168600 -1.727470 0.492935 16 1 0 0.093118 -2.514330 -0.538683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6166811 2.5616250 1.8569530 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.0391189174 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.539618242 A.U. after 10 cycles Convg = 0.9741D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015405413 -0.012005631 0.028814799 2 6 0.017993535 0.015651481 -0.001472132 3 6 -0.007405177 -0.002300824 0.011294777 4 6 0.007405177 0.002300824 -0.011294777 5 6 -0.017993535 -0.015651481 0.001472132 6 6 0.015405413 0.012005631 -0.028814799 7 1 0.002611676 -0.010180094 0.005969581 8 1 0.000346248 0.006692291 -0.006914268 9 1 -0.000346248 -0.006692291 0.006914268 10 1 -0.016548801 -0.004783105 0.003610068 11 1 -0.002611676 0.010180094 -0.005969581 12 1 0.016548801 0.004783105 -0.003610068 13 1 0.002374231 -0.008574477 0.004478684 14 1 -0.006711533 -0.004141124 -0.005177906 15 1 0.006711533 0.004141124 0.005177906 16 1 -0.002374231 0.008574477 -0.004478684 ------------------------------------------------------------------- Cartesian Forces: Max 0.028814799 RMS 0.010620656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031528445 RMS 0.006083280 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 4 5 6 7 8 Eigenvalues --- -0.00459 0.00494 0.01055 0.01611 0.01961 Eigenvalues --- 0.02143 0.02353 0.02367 0.02671 0.02732 Eigenvalues --- 0.03045 0.03131 0.03667 0.03728 0.06164 Eigenvalues --- 0.06485 0.09217 0.09641 0.10347 0.10884 Eigenvalues --- 0.11745 0.12044 0.13497 0.13951 0.15993 Eigenvalues --- 0.16023 0.17156 0.22436 0.34279 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34488 Eigenvalues --- 0.34599 0.34685 0.38658 0.44972 0.46640 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00338 -0.00505 -0.02384 -0.00100 0.00166 R6 R7 R8 R9 R10 1 0.22198 -0.00081 0.00331 -0.00100 0.00331 R11 R12 R13 R14 R15 1 -0.00081 0.00338 0.00166 -0.02384 -0.00505 R16 A1 A2 A3 A4 1 0.79867 -0.00163 -0.02993 0.03589 0.00195 A5 A6 A7 A8 A9 1 0.00033 0.00033 0.04575 -0.01604 0.02202 A10 A11 A12 A13 A14 1 -0.07895 0.01188 0.00644 0.04575 0.01188 A15 A16 A17 A18 A19 1 -0.07895 0.02202 -0.01604 0.00644 0.00195 A20 A21 A22 A23 A24 1 0.00033 0.00033 -0.02993 -0.00163 0.03589 A25 A26 A27 A28 A29 1 -0.04344 0.01587 -0.02132 -0.04344 -0.02132 A30 D1 D2 D3 D4 1 0.01587 0.13286 0.02520 0.15859 0.05094 D5 D6 D7 D8 D9 1 -0.18060 -0.10133 -0.14112 -0.07363 0.00565 D10 D11 D12 D13 D14 1 -0.03415 0.00000 0.00541 -0.05369 0.05369 D15 D16 D17 D18 D19 1 0.05910 0.00000 -0.00541 0.00000 -0.05910 D20 D21 D22 D23 D24 1 0.18060 0.07363 0.14112 0.03415 0.10133 D25 D26 D27 D28 D29 1 -0.00565 -0.15859 -0.13286 -0.05094 -0.02520 D30 D31 D32 D33 D34 1 0.10664 -0.00102 0.00000 -0.00590 -0.06811 D35 D36 D37 D38 D39 1 0.06811 0.06222 0.00000 0.00590 0.00000 D40 D41 D42 1 -0.06222 -0.10664 0.00102 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03791 0.00338 -0.03898 -0.00459 2 R2 0.00065 -0.00505 0.00000 0.00494 3 R3 -0.00188 -0.02384 0.00000 0.01055 4 R4 -0.03719 -0.00100 -0.00897 0.01611 5 R5 -0.00094 0.00166 0.00000 0.01961 6 R6 0.64309 0.22198 0.00218 0.02143 7 R7 -0.00291 -0.00081 0.00000 0.02353 8 R8 -0.00261 0.00331 0.00682 0.02367 9 R9 -0.03719 -0.00100 0.00000 0.02671 10 R10 -0.00261 0.00331 -0.00599 0.02732 11 R11 -0.00291 -0.00081 0.00000 0.03045 12 R12 0.03791 0.00338 -0.00224 0.03131 13 R13 -0.00094 0.00166 0.00648 0.03667 14 R14 -0.00188 -0.02384 0.00000 0.03728 15 R15 0.00065 -0.00505 -0.01520 0.06164 16 R16 -0.64337 0.79867 0.00000 0.06485 17 A1 -0.00393 -0.00163 -0.00692 0.09217 18 A2 0.00150 -0.02993 0.00000 0.09641 19 A3 -0.01029 0.03589 0.00000 0.10347 20 A4 0.01444 0.00195 -0.00554 0.10884 21 A5 -0.01038 0.00033 0.00000 0.11745 22 A6 -0.00413 0.00033 0.00041 0.12044 23 A7 -0.09617 0.04575 -0.01886 0.13497 24 A8 0.00699 -0.01604 0.00000 0.13951 25 A9 0.00484 0.02202 0.00000 0.15993 26 A10 0.02793 -0.07895 -0.00151 0.16023 27 A11 -0.00354 0.01188 0.00000 0.17156 28 A12 0.01308 0.00644 0.01616 0.22436 29 A13 -0.09617 0.04575 -0.00655 0.34279 30 A14 -0.00354 0.01188 -0.00218 0.34431 31 A15 0.02793 -0.07895 0.00000 0.34435 32 A16 0.00484 0.02202 0.00000 0.34435 33 A17 0.00699 -0.01604 0.00000 0.34440 34 A18 0.01308 0.00644 0.00000 0.34440 35 A19 0.01444 0.00195 -0.00445 0.34488 36 A20 -0.00413 0.00033 0.00000 0.34599 37 A21 -0.01038 0.00033 -0.01090 0.34685 38 A22 0.00150 -0.02993 0.01503 0.38658 39 A23 -0.00393 -0.00163 -0.00653 0.44972 40 A24 -0.01029 0.03589 0.01176 0.46640 41 A25 0.07396 -0.04344 0.00000 0.49094 42 A26 -0.01666 0.01587 0.00000 0.49094 43 A27 -0.00141 -0.02132 0.000001000.00000 44 A28 0.07396 -0.04344 0.000001000.00000 45 A29 -0.00141 -0.02132 0.000001000.00000 46 A30 -0.01666 0.01587 0.000001000.00000 47 D1 0.05261 0.13286 0.000001000.00000 48 D2 0.05537 0.02520 0.000001000.00000 49 D3 -0.00764 0.15859 0.000001000.00000 50 D4 -0.00489 0.05094 0.000001000.00000 51 D5 0.08440 -0.18060 0.000001000.00000 52 D6 0.07225 -0.10133 0.000001000.00000 53 D7 -0.00895 -0.14112 0.000001000.00000 54 D8 0.08156 -0.07363 0.000001000.00000 55 D9 0.06941 0.00565 0.000001000.00000 56 D10 -0.01178 -0.03415 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03628 0.00541 0.000001000.00000 59 D13 0.08528 -0.05369 0.000001000.00000 60 D14 -0.08528 0.05369 0.000001000.00000 61 D15 -0.04900 0.05910 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03628 -0.00541 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04900 -0.05910 0.000001000.00000 66 D20 -0.08440 0.18060 0.000001000.00000 67 D21 -0.08156 0.07363 0.000001000.00000 68 D22 0.00895 0.14112 0.000001000.00000 69 D23 0.01178 0.03415 0.000001000.00000 70 D24 -0.07225 0.10133 0.000001000.00000 71 D25 -0.06941 -0.00565 0.000001000.00000 72 D26 0.00764 -0.15859 0.000001000.00000 73 D27 -0.05261 -0.13286 0.000001000.00000 74 D28 0.00489 -0.05094 0.000001000.00000 75 D29 -0.05537 -0.02520 0.000001000.00000 76 D30 0.07826 0.10664 0.000001000.00000 77 D31 0.08101 -0.00102 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04246 -0.00590 0.000001000.00000 80 D34 0.09401 -0.06811 0.000001000.00000 81 D35 -0.09401 0.06811 0.000001000.00000 82 D36 -0.05156 0.06222 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04246 0.00590 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05156 -0.06222 0.000001000.00000 87 D41 -0.07826 -0.10664 0.000001000.00000 88 D42 -0.08101 0.00102 0.000001000.00000 RFO step: Lambda0=3.675486287D-02 Lambda=-1.44605716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.03460921 RMS(Int)= 0.00089327 Iteration 2 RMS(Cart)= 0.00107052 RMS(Int)= 0.00027724 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60049 0.00654 0.00000 0.00306 0.00291 2.60340 R2 2.03785 -0.00275 0.00000 -0.00472 -0.00472 2.03313 R3 1.98938 0.01462 0.00000 0.00497 0.00497 1.99435 R4 2.63003 -0.00652 0.00000 -0.00766 -0.00789 2.62213 R5 2.04111 -0.00325 0.00000 -0.00118 -0.00118 2.03993 R6 6.46117 -0.00996 0.00000 0.07598 0.07602 6.53720 R7 2.04061 -0.00429 0.00000 -0.00524 -0.00524 2.03537 R8 2.03601 -0.00463 0.00000 -0.00213 -0.00213 2.03388 R9 2.63003 -0.00652 0.00000 -0.00766 -0.00789 2.62213 R10 2.03601 -0.00463 0.00000 -0.00213 -0.00213 2.03388 R11 2.04061 -0.00429 0.00000 -0.00524 -0.00524 2.03537 R12 2.60049 0.00654 0.00000 0.00306 0.00291 2.60340 R13 2.04111 -0.00325 0.00000 -0.00118 -0.00118 2.03993 R14 1.98938 0.01462 0.00000 0.00497 0.00497 1.99435 R15 2.03785 -0.00275 0.00000 -0.00472 -0.00472 2.03313 R16 7.79060 -0.03153 0.00000 0.20652 0.20673 7.99733 A1 2.05383 0.00277 0.00000 0.00982 0.00977 2.06360 A2 2.20078 -0.00720 0.00000 -0.02831 -0.02843 2.17235 A3 1.99985 0.00516 0.00000 0.02356 0.02355 2.02341 A4 2.21792 0.00768 0.00000 0.00938 0.00908 2.22700 A5 2.03882 -0.00473 0.00000 -0.00635 -0.00652 2.03230 A6 2.02607 -0.00300 0.00000 -0.00206 -0.00222 2.02385 A7 1.01084 -0.00374 0.00000 0.00685 0.00695 1.01779 A8 2.05258 0.00439 0.00000 0.01393 0.01446 2.06704 A9 2.18133 -0.00655 0.00000 -0.01004 -0.01029 2.17104 A10 2.32651 0.00105 0.00000 -0.04197 -0.04220 2.28431 A11 1.70952 -0.00455 0.00000 -0.00905 -0.00935 1.70016 A12 1.99062 0.00369 0.00000 0.01215 0.01099 2.00161 A13 1.01084 -0.00374 0.00000 0.00685 0.00695 1.01779 A14 1.70952 -0.00455 0.00000 -0.00905 -0.00935 1.70016 A15 2.32651 0.00105 0.00000 -0.04197 -0.04220 2.28431 A16 2.18133 -0.00655 0.00000 -0.01004 -0.01029 2.17104 A17 2.05258 0.00439 0.00000 0.01393 0.01446 2.06704 A18 1.99062 0.00369 0.00000 0.01215 0.01099 2.00161 A19 2.21792 0.00768 0.00000 0.00938 0.00908 2.22700 A20 2.02607 -0.00300 0.00000 -0.00206 -0.00222 2.02385 A21 2.03882 -0.00473 0.00000 -0.00635 -0.00652 2.03230 A22 2.20078 -0.00720 0.00000 -0.02831 -0.02843 2.17235 A23 2.05383 0.00277 0.00000 0.00982 0.00977 2.06360 A24 1.99985 0.00516 0.00000 0.02356 0.02355 2.02341 A25 0.83431 -0.00107 0.00000 -0.01463 -0.01478 0.81953 A26 2.39870 -0.00282 0.00000 -0.00817 -0.00805 2.39065 A27 1.71548 -0.00373 0.00000 -0.01658 -0.01674 1.69874 A28 0.83431 -0.00107 0.00000 -0.01463 -0.01478 0.81953 A29 1.71548 -0.00373 0.00000 -0.01658 -0.01674 1.69874 A30 2.39870 -0.00282 0.00000 -0.00817 -0.00805 2.39065 D1 -2.84158 -0.00770 0.00000 0.02072 0.02061 -2.82097 D2 0.33059 -0.00501 0.00000 -0.01948 -0.01947 0.31112 D3 0.02990 -0.00345 0.00000 0.04813 0.04792 0.07782 D4 -3.08112 -0.00076 0.00000 0.00793 0.00785 -3.07327 D5 -1.32321 0.00771 0.00000 -0.05288 -0.05287 -1.37608 D6 2.76355 0.00891 0.00000 0.00150 0.00181 2.76536 D7 0.00578 0.00311 0.00000 -0.05196 -0.05218 -0.04640 D8 1.78800 0.00501 0.00000 -0.01300 -0.01303 1.77497 D9 -0.40843 0.00621 0.00000 0.04138 0.04165 -0.36678 D10 3.11699 0.00041 0.00000 -0.01209 -0.01233 3.10465 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.93268 -0.00380 0.00000 -0.00807 -0.00820 -0.94088 D13 1.40939 -0.00270 0.00000 -0.04635 -0.04579 1.36360 D14 -1.40939 0.00270 0.00000 0.04635 0.04579 -1.36360 D15 0.79952 -0.00109 0.00000 0.03827 0.03759 0.83711 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.93268 0.00380 0.00000 0.00807 0.00820 0.94088 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.79952 0.00109 0.00000 -0.03827 -0.03759 -0.83711 D20 1.32321 -0.00771 0.00000 0.05288 0.05287 1.37608 D21 -1.78800 -0.00501 0.00000 0.01300 0.01303 -1.77497 D22 -0.00578 -0.00311 0.00000 0.05196 0.05218 0.04640 D23 -3.11699 -0.00041 0.00000 0.01209 0.01233 -3.10465 D24 -2.76355 -0.00891 0.00000 -0.00150 -0.00181 -2.76536 D25 0.40843 -0.00621 0.00000 -0.04138 -0.04165 0.36678 D26 -0.02990 0.00345 0.00000 -0.04813 -0.04792 -0.07782 D27 2.84158 0.00770 0.00000 -0.02072 -0.02061 2.82097 D28 3.08112 0.00076 0.00000 -0.00793 -0.00785 3.07327 D29 -0.33059 0.00501 0.00000 0.01948 0.01947 -0.31112 D30 1.16705 -0.00191 0.00000 0.03788 0.03782 1.20487 D31 -1.94396 0.00078 0.00000 -0.00232 -0.00225 -1.94621 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.83455 0.00598 0.00000 0.01487 0.01465 0.84919 D34 -1.63118 0.00643 0.00000 0.00857 0.00845 -1.62273 D35 1.63118 -0.00643 0.00000 -0.00857 -0.00845 1.62273 D36 -0.67587 -0.00045 0.00000 0.00630 0.00620 -0.66967 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83455 -0.00598 0.00000 -0.01487 -0.01465 -0.84919 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.67587 0.00045 0.00000 -0.00630 -0.00620 0.66967 D41 -1.16705 0.00191 0.00000 -0.03788 -0.03782 -1.20487 D42 1.94396 -0.00078 0.00000 0.00232 0.00225 1.94621 Item Value Threshold Converged? Maximum Force 0.031528 0.000450 NO RMS Force 0.006083 0.000300 NO Maximum Displacement 0.087451 0.001800 NO RMS Displacement 0.035417 0.001200 NO Predicted change in Energy= 6.598131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411583 -0.349693 0.742649 2 6 0 0.375232 0.387959 1.905616 3 6 0 1.416452 1.090194 2.495602 4 6 0 1.128487 -2.342222 2.815914 5 6 0 2.169707 -1.639988 3.405900 6 6 0 2.133356 -0.902335 4.568867 7 1 0 -0.520465 -0.582869 0.258452 8 1 0 -0.574767 0.433953 2.416179 9 1 0 3.119706 -1.685982 2.895336 10 1 0 1.261369 -0.723933 5.135966 11 1 0 3.065404 -0.669160 5.053064 12 1 0 1.283570 -0.528095 0.175550 13 1 0 1.175270 1.884894 3.181437 14 1 0 2.425202 1.110533 2.120907 15 1 0 0.119736 -2.362561 3.190609 16 1 0 1.369669 -3.136922 2.130079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377660 0.000000 3 C 2.481105 1.387572 0.000000 4 C 2.963537 2.974883 3.459336 0.000000 5 C 3.442204 3.095733 2.974883 1.387572 0.000000 6 C 4.232005 3.442204 2.963537 2.481105 1.377660 7 H 1.075886 2.111381 3.399357 3.514965 4.273284 8 H 2.094682 1.079485 2.098073 3.281465 3.579513 9 H 3.708593 3.579513 3.281465 2.098073 1.079485 10 H 4.490371 3.529406 3.207278 2.831812 2.158092 11 H 5.071933 4.273284 3.514965 3.399357 2.111381 12 H 1.055362 2.158092 2.831812 3.207278 3.529406 13 H 3.394744 2.123345 1.077073 4.243148 3.669343 14 H 2.843681 2.184226 1.076284 3.753135 3.046613 15 H 3.182659 3.046613 3.753135 1.076284 2.184226 16 H 3.257535 3.669343 4.243148 1.077073 2.123345 6 7 8 9 10 6 C 0.000000 7 H 5.071933 0.000000 8 H 3.708593 2.385930 0.000000 9 H 2.094682 4.628268 4.286356 0.000000 10 H 1.055362 5.194706 3.479847 3.065840 0.000000 11 H 1.075886 5.987838 4.628268 2.385930 1.806769 12 H 4.490371 1.806769 3.065840 3.479847 4.964330 13 H 3.257535 4.184401 2.398640 4.076007 3.260916 14 H 3.182659 3.874701 3.089460 2.983717 3.716228 15 H 2.843681 3.489227 2.983717 3.089460 2.787982 16 H 3.394744 3.687653 4.076007 2.398640 3.856112 11 12 13 14 15 11 H 0.000000 12 H 5.194706 0.000000 13 H 3.687653 3.856112 0.000000 14 H 3.489227 2.787982 1.812923 0.000000 15 H 3.874701 3.716228 4.376655 4.303698 0.000000 16 H 4.184401 3.260916 5.134372 4.376655 1.812923 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860886 0.276321 -1.913109 2 6 0 -0.897237 1.013974 -0.750142 3 6 0 0.143983 1.716208 -0.160156 4 6 0 -0.143983 -1.716208 0.160156 5 6 0 0.897237 -1.013974 0.750142 6 6 0 0.860886 -0.276321 1.913109 7 1 0 -1.792934 0.043145 -2.397306 8 1 0 -1.847236 1.059968 -0.239579 9 1 0 1.847236 -1.059968 0.239579 10 1 0 -0.011100 -0.097919 2.480208 11 1 0 1.792934 -0.043145 2.397306 12 1 0 0.011100 0.097919 -2.480208 13 1 0 -0.097200 2.510908 0.525679 14 1 0 1.152733 1.736547 -0.534851 15 1 0 -1.152733 -1.736547 0.534851 16 1 0 0.097200 -2.510908 -0.525679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6484232 2.4338862 1.7928523 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.4503096758 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.532981120 A.U. after 10 cycles Convg = 0.9793D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007942807 -0.010298691 0.031038101 2 6 0.010818521 0.015694875 -0.002849061 3 6 -0.003521236 -0.004963369 0.010885724 4 6 0.003521236 0.004963369 -0.010885724 5 6 -0.010818521 -0.015694875 0.002849061 6 6 0.007942807 0.010298691 -0.031038101 7 1 0.002185876 -0.010148423 0.004749084 8 1 -0.000139286 0.006250245 -0.005880737 9 1 0.000139286 -0.006250245 0.005880737 10 1 -0.013065298 -0.003819001 0.004678847 11 1 -0.002185876 0.010148423 -0.004749084 12 1 0.013065298 0.003819001 -0.004678847 13 1 0.001591947 -0.007079670 0.004050334 14 1 -0.005562102 -0.002735662 -0.004738159 15 1 0.005562102 0.002735662 0.004738159 16 1 -0.001591947 0.007079670 -0.004050334 ------------------------------------------------------------------- Cartesian Forces: Max 0.031038101 RMS 0.009575654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030712719 RMS 0.005374217 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 --- -0.00212 0.00485 0.01079 0.01485 0.01962 Eigenvalues --- 0.02153 0.02353 0.02371 0.02833 0.02843 Eigenvalues --- 0.03077 0.03119 0.03679 0.03845 0.06125 Eigenvalues --- 0.06386 0.09221 0.09365 0.10289 0.10988 Eigenvalues --- 0.11807 0.12052 0.13647 0.14048 0.15999 Eigenvalues --- 0.16023 0.17147 0.22371 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34486 Eigenvalues --- 0.34599 0.34674 0.38618 0.45229 0.46652 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00678 -0.00407 -0.00845 0.00002 0.00168 R6 R7 R8 R9 R10 1 0.26296 -0.00023 0.00146 0.00002 0.00146 R11 R12 R13 R14 R15 1 -0.00023 0.00678 0.00168 -0.00845 -0.00407 R16 A1 A2 A3 A4 1 0.81321 -0.00098 -0.01964 0.03028 0.00042 A5 A6 A7 A8 A9 1 0.00032 -0.00147 0.04836 -0.01180 0.01483 A10 A11 A12 A13 A14 1 -0.09631 0.00940 0.01167 0.04836 0.00940 A15 A16 A17 A18 A19 1 -0.09631 0.01483 -0.01180 0.01167 0.00042 A20 A21 A22 A23 A24 1 -0.00147 0.00032 -0.01964 -0.00098 0.03028 A25 A26 A27 A28 A29 1 -0.03958 -0.00361 -0.01666 -0.03958 -0.01666 A30 D1 D2 D3 D4 1 -0.00361 0.10207 0.00437 0.15476 0.05706 D5 D6 D7 D8 D9 1 -0.17386 -0.07471 -0.13069 -0.07657 0.02258 D10 D11 D12 D13 D14 1 -0.03340 0.00000 -0.00232 -0.06323 0.06323 D15 D16 D17 D18 D19 1 0.06092 0.00000 0.00232 0.00000 -0.06092 D20 D21 D22 D23 D24 1 0.17386 0.07657 0.13069 0.03340 0.07471 D25 D26 D27 D28 D29 1 -0.02258 -0.15476 -0.10207 -0.05706 -0.00437 D30 D31 D32 D33 D34 1 0.10346 0.00575 0.00000 -0.01483 -0.04254 D35 D36 D37 D38 D39 1 0.04254 0.02771 0.00000 0.01483 0.00000 D40 D41 D42 1 -0.02771 -0.10346 -0.00575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03839 0.00678 -0.03689 -0.00212 2 R2 0.00033 -0.00407 0.00000 0.00485 3 R3 -0.00195 -0.00845 0.00000 0.01079 4 R4 -0.03713 0.00002 -0.01279 0.01485 5 R5 -0.00108 0.00168 0.00000 0.01962 6 R6 0.64757 0.26296 0.00121 0.02153 7 R7 -0.00327 -0.00023 0.00000 0.02353 8 R8 -0.00284 0.00146 0.00495 0.02371 9 R9 -0.03713 0.00002 -0.00557 0.02833 10 R10 -0.00284 0.00146 0.00000 0.02843 11 R11 -0.00327 -0.00023 0.00000 0.03077 12 R12 0.03839 0.00678 -0.00183 0.03119 13 R13 -0.00108 0.00168 0.00712 0.03679 14 R14 -0.00195 -0.00845 0.00000 0.03845 15 R15 0.00033 -0.00407 -0.01144 0.06125 16 R16 -0.63549 0.81321 0.00000 0.06386 17 A1 -0.00325 -0.00098 -0.00557 0.09221 18 A2 0.00127 -0.01964 0.00000 0.09365 19 A3 -0.00935 0.03028 0.00000 0.10289 20 A4 0.01626 0.00042 -0.00558 0.10988 21 A5 -0.01247 0.00032 0.00000 0.11807 22 A6 -0.00379 -0.00147 -0.00056 0.12052 23 A7 -0.09894 0.04836 -0.01254 0.13647 24 A8 0.00443 -0.01180 0.00000 0.14048 25 A9 0.00362 0.01483 0.00000 0.15999 26 A10 0.02941 -0.09631 -0.00100 0.16023 27 A11 -0.00452 0.00940 0.00000 0.17147 28 A12 0.01434 0.01167 0.01203 0.22371 29 A13 -0.09894 0.04836 -0.00452 0.34284 30 A14 -0.00452 0.00940 -0.00197 0.34431 31 A15 0.02941 -0.09631 0.00000 0.34435 32 A16 0.00362 0.01483 0.00000 0.34435 33 A17 0.00443 -0.01180 0.00000 0.34440 34 A18 0.01434 0.01167 0.00000 0.34440 35 A19 0.01626 0.00042 -0.00402 0.34486 36 A20 -0.00379 -0.00147 0.00000 0.34599 37 A21 -0.01247 0.00032 -0.00868 0.34674 38 A22 0.00127 -0.01964 0.01398 0.38618 39 A23 -0.00325 -0.00098 -0.00448 0.45229 40 A24 -0.00935 0.03028 0.00883 0.46652 41 A25 0.07465 -0.03958 0.00000 0.49094 42 A26 -0.01825 -0.00361 0.00000 0.49094 43 A27 -0.00121 -0.01666 0.000001000.00000 44 A28 0.07465 -0.03958 0.000001000.00000 45 A29 -0.00121 -0.01666 0.000001000.00000 46 A30 -0.01825 -0.00361 0.000001000.00000 47 D1 0.05392 0.10207 0.000001000.00000 48 D2 0.05478 0.00437 0.000001000.00000 49 D3 -0.00421 0.15476 0.000001000.00000 50 D4 -0.00335 0.05706 0.000001000.00000 51 D5 0.08321 -0.17386 0.000001000.00000 52 D6 0.07405 -0.07471 0.000001000.00000 53 D7 -0.01103 -0.13069 0.000001000.00000 54 D8 0.08240 -0.07657 0.000001000.00000 55 D9 0.07324 0.02258 0.000001000.00000 56 D10 -0.01185 -0.03340 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03600 -0.00232 0.000001000.00000 59 D13 0.08169 -0.06323 0.000001000.00000 60 D14 -0.08169 0.06323 0.000001000.00000 61 D15 -0.04569 0.06092 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03600 0.00232 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04569 -0.06092 0.000001000.00000 66 D20 -0.08321 0.17386 0.000001000.00000 67 D21 -0.08240 0.07657 0.000001000.00000 68 D22 0.01103 0.13069 0.000001000.00000 69 D23 0.01185 0.03340 0.000001000.00000 70 D24 -0.07405 0.07471 0.000001000.00000 71 D25 -0.07324 -0.02258 0.000001000.00000 72 D26 0.00421 -0.15476 0.000001000.00000 73 D27 -0.05392 -0.10207 0.000001000.00000 74 D28 0.00335 -0.05706 0.000001000.00000 75 D29 -0.05478 -0.00437 0.000001000.00000 76 D30 0.08174 0.10346 0.000001000.00000 77 D31 0.08260 0.00575 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04526 -0.01483 0.000001000.00000 80 D34 0.09604 -0.04254 0.000001000.00000 81 D35 -0.09604 0.04254 0.000001000.00000 82 D36 -0.05077 0.02771 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04526 0.01483 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05077 -0.02771 0.000001000.00000 87 D41 -0.08174 -0.10346 0.000001000.00000 88 D42 -0.08260 -0.00575 0.000001000.00000 RFO step: Lambda0=3.584974345D-02 Lambda=-1.33270001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03481717 RMS(Int)= 0.00069510 Iteration 2 RMS(Cart)= 0.00052118 RMS(Int)= 0.00032370 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60340 0.00533 0.00000 0.00339 0.00311 2.60651 R2 2.03313 -0.00183 0.00000 -0.00337 -0.00337 2.02976 R3 1.99435 0.01266 0.00000 0.00944 0.00944 2.00378 R4 2.62213 -0.00434 0.00000 -0.00556 -0.00589 2.61624 R5 2.03993 -0.00239 0.00000 -0.00044 -0.00044 2.03949 R6 6.53720 -0.00901 0.00000 0.09932 0.09947 6.63667 R7 2.03537 -0.00300 0.00000 -0.00391 -0.00391 2.03146 R8 2.03388 -0.00362 0.00000 -0.00193 -0.00193 2.03196 R9 2.62213 -0.00434 0.00000 -0.00556 -0.00589 2.61624 R10 2.03388 -0.00362 0.00000 -0.00193 -0.00193 2.03196 R11 2.03537 -0.00300 0.00000 -0.00391 -0.00391 2.03146 R12 2.60340 0.00533 0.00000 0.00339 0.00311 2.60651 R13 2.03993 -0.00239 0.00000 -0.00044 -0.00044 2.03949 R14 1.99435 0.01266 0.00000 0.00944 0.00944 2.00378 R15 2.03313 -0.00183 0.00000 -0.00337 -0.00337 2.02976 R16 7.99733 -0.03071 0.00000 0.20185 0.20212 8.19945 A1 2.06360 0.00180 0.00000 0.01015 0.01017 2.07377 A2 2.17235 -0.00472 0.00000 -0.01706 -0.01729 2.15506 A3 2.02341 0.00345 0.00000 0.01507 0.01466 2.03806 A4 2.22700 0.00558 0.00000 0.00625 0.00597 2.23297 A5 2.03230 -0.00336 0.00000 -0.00474 -0.00480 2.02750 A6 2.02385 -0.00220 0.00000 -0.00175 -0.00181 2.02204 A7 1.01779 -0.00326 0.00000 0.00902 0.00901 1.02681 A8 2.06704 0.00342 0.00000 0.01351 0.01409 2.08113 A9 2.17104 -0.00528 0.00000 -0.01094 -0.01123 2.15981 A10 2.28431 0.00098 0.00000 -0.04705 -0.04722 2.23709 A11 1.70016 -0.00359 0.00000 -0.00898 -0.00927 1.69089 A12 2.00161 0.00297 0.00000 0.01197 0.01066 2.01227 A13 1.01779 -0.00326 0.00000 0.00902 0.00901 1.02681 A14 1.70016 -0.00359 0.00000 -0.00898 -0.00927 1.69089 A15 2.28431 0.00098 0.00000 -0.04705 -0.04722 2.23709 A16 2.17104 -0.00528 0.00000 -0.01094 -0.01123 2.15981 A17 2.06704 0.00342 0.00000 0.01351 0.01409 2.08113 A18 2.00161 0.00297 0.00000 0.01197 0.01066 2.01227 A19 2.22700 0.00558 0.00000 0.00625 0.00597 2.23297 A20 2.02385 -0.00220 0.00000 -0.00175 -0.00181 2.02204 A21 2.03230 -0.00336 0.00000 -0.00474 -0.00480 2.02750 A22 2.17235 -0.00472 0.00000 -0.01706 -0.01729 2.15506 A23 2.06360 0.00180 0.00000 0.01015 0.01017 2.07377 A24 2.02341 0.00345 0.00000 0.01507 0.01466 2.03806 A25 0.81953 -0.00019 0.00000 -0.00909 -0.00927 0.81026 A26 2.39065 -0.00283 0.00000 -0.01890 -0.01878 2.37186 A27 1.69874 -0.00226 0.00000 -0.01229 -0.01247 1.68628 A28 0.81953 -0.00019 0.00000 -0.00909 -0.00927 0.81026 A29 1.69874 -0.00226 0.00000 -0.01229 -0.01247 1.68628 A30 2.39065 -0.00283 0.00000 -0.01890 -0.01878 2.37186 D1 -2.82097 -0.00737 0.00000 0.00084 0.00054 -2.82043 D2 0.31112 -0.00440 0.00000 -0.03117 -0.03131 0.27981 D3 0.07782 -0.00421 0.00000 0.04401 0.04394 0.12176 D4 -3.07327 -0.00124 0.00000 0.01200 0.01209 -3.06118 D5 -1.37608 0.00731 0.00000 -0.04550 -0.04538 -1.42146 D6 2.76536 0.00826 0.00000 0.01398 0.01437 2.77973 D7 -0.04640 0.00355 0.00000 -0.04204 -0.04224 -0.08864 D8 1.77497 0.00436 0.00000 -0.01361 -0.01360 1.76137 D9 -0.36678 0.00531 0.00000 0.04587 0.04615 -0.32063 D10 3.10465 0.00059 0.00000 -0.01014 -0.01046 3.09419 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.94088 -0.00305 0.00000 -0.00984 -0.00998 -0.95087 D13 1.36360 -0.00187 0.00000 -0.04679 -0.04612 1.31747 D14 -1.36360 0.00187 0.00000 0.04679 0.04612 -1.31747 D15 0.83711 -0.00118 0.00000 0.03695 0.03614 0.87325 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.94088 0.00305 0.00000 0.00984 0.00998 0.95087 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.83711 0.00118 0.00000 -0.03695 -0.03614 -0.87325 D20 1.37608 -0.00731 0.00000 0.04550 0.04538 1.42146 D21 -1.77497 -0.00436 0.00000 0.01361 0.01360 -1.76137 D22 0.04640 -0.00355 0.00000 0.04204 0.04224 0.08864 D23 -3.10465 -0.00059 0.00000 0.01014 0.01046 -3.09419 D24 -2.76536 -0.00826 0.00000 -0.01398 -0.01437 -2.77973 D25 0.36678 -0.00531 0.00000 -0.04587 -0.04615 0.32063 D26 -0.07782 0.00421 0.00000 -0.04401 -0.04394 -0.12176 D27 2.82097 0.00737 0.00000 -0.00084 -0.00054 2.82043 D28 3.07327 0.00124 0.00000 -0.01200 -0.01209 3.06118 D29 -0.31112 0.00440 0.00000 0.03117 0.03131 -0.27981 D30 1.20487 -0.00213 0.00000 0.03388 0.03373 1.23861 D31 -1.94621 0.00085 0.00000 0.00187 0.00188 -1.94433 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.84919 0.00448 0.00000 0.00604 0.00595 0.85514 D34 -1.62273 0.00577 0.00000 0.02649 0.02623 -1.59650 D35 1.62273 -0.00577 0.00000 -0.02649 -0.02623 1.59650 D36 -0.66967 -0.00129 0.00000 -0.02045 -0.02028 -0.68995 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.84919 -0.00448 0.00000 -0.00604 -0.00595 -0.85514 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66967 0.00129 0.00000 0.02045 0.02028 0.68995 D41 -1.20487 0.00213 0.00000 -0.03388 -0.03373 -1.23861 D42 1.94621 -0.00085 0.00000 -0.00187 -0.00188 1.94433 Item Value Threshold Converged? Maximum Force 0.030713 0.000450 NO RMS Force 0.005374 0.000300 NO Maximum Displacement 0.084880 0.001800 NO RMS Displacement 0.034998 0.001200 NO Predicted change in Energy= 6.305882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391355 -0.315505 0.697732 2 6 0 0.368403 0.402275 1.875336 3 6 0 1.402740 1.114009 2.458682 4 6 0 1.142199 -2.366037 2.852834 5 6 0 2.176536 -1.654304 3.436180 6 6 0 2.153584 -0.936523 4.613784 7 1 0 -0.540263 -0.561847 0.223288 8 1 0 -0.580049 0.444453 2.388603 9 1 0 3.124988 -1.696482 2.922913 10 1 0 1.270880 -0.760421 5.174300 11 1 0 3.085202 -0.690181 5.088228 12 1 0 1.274058 -0.491608 0.137216 13 1 0 1.173085 1.882765 3.174156 14 1 0 2.408561 1.125674 2.078706 15 1 0 0.136378 -2.377703 3.232810 16 1 0 1.371854 -3.134793 2.137360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379307 0.000000 3 C 2.483416 1.384453 0.000000 4 C 3.068047 3.036086 3.511973 0.000000 5 C 3.532471 3.151999 3.036086 1.384453 0.000000 6 C 4.338960 3.532471 3.068047 2.483416 1.379307 7 H 1.074102 2.117656 3.403048 3.605592 4.347084 8 H 2.092895 1.079251 2.093960 3.328739 3.619525 9 H 3.785667 3.619525 3.328739 2.093960 1.079251 10 H 4.583795 3.612408 3.302341 2.825556 2.154136 11 H 5.164653 4.347084 3.605592 3.403048 2.117656 12 H 1.060356 2.154136 2.825556 3.302341 3.612408 13 H 3.402377 2.127510 1.075003 4.261047 3.685977 14 H 2.837817 2.174146 1.075265 3.794074 3.102394 15 H 3.277849 3.102394 3.794074 1.075265 2.174146 16 H 3.313954 3.685977 4.261047 1.075003 2.127510 6 7 8 9 10 6 C 0.000000 7 H 5.164653 0.000000 8 H 3.785667 2.388056 0.000000 9 H 2.092895 4.691422 4.312354 0.000000 10 H 1.060356 5.275623 3.554964 3.063115 0.000000 11 H 1.074102 6.068616 4.691422 2.388056 1.817720 12 H 4.583795 1.817720 3.063115 3.554964 5.044253 13 H 3.313954 4.197536 2.399857 4.084612 3.316108 14 H 3.277849 3.871159 3.080891 3.031587 3.799260 15 H 2.837817 3.579441 3.031587 3.080891 2.769853 16 H 3.402377 3.733620 4.084612 2.399857 3.856274 11 12 13 14 15 11 H 0.000000 12 H 5.275623 0.000000 13 H 3.733620 3.856274 0.000000 14 H 3.579441 2.769853 1.816480 0.000000 15 H 3.871159 3.799260 4.385178 4.332254 0.000000 16 H 4.197536 3.316108 5.127411 4.385178 1.816480 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881114 0.310509 -1.958026 2 6 0 -0.904067 1.028289 -0.780422 3 6 0 0.130270 1.740023 -0.197076 4 6 0 -0.130270 -1.740023 0.197076 5 6 0 0.904067 -1.028289 0.780422 6 6 0 0.881114 -0.310509 1.958026 7 1 0 -1.812733 0.064167 -2.432470 8 1 0 -1.852519 1.070468 -0.267155 9 1 0 1.852519 -1.070468 0.267155 10 1 0 -0.001589 -0.134406 2.518542 11 1 0 1.812733 -0.064167 2.432470 12 1 0 0.001589 0.134406 -2.518542 13 1 0 -0.099385 2.508779 0.518398 14 1 0 1.136092 1.751689 -0.577052 15 1 0 -1.136092 -1.751689 0.577052 16 1 0 0.099385 -2.508779 -0.518398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6646402 2.3088041 1.7258677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.6866191246 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.526699888 A.U. after 10 cycles Convg = 0.9342D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807550 -0.010765372 0.031529849 2 6 0.005111964 0.015650116 -0.003919120 3 6 -0.000458813 -0.007617008 0.010305499 4 6 0.000458813 0.007617008 -0.010305499 5 6 -0.005111964 -0.015650116 0.003919120 6 6 0.000807550 0.010765372 -0.031529849 7 1 0.001864833 -0.009212203 0.003825148 8 1 -0.000317443 0.005643348 -0.005130028 9 1 0.000317443 -0.005643348 0.005130028 10 1 -0.008643384 -0.004021490 0.004240303 11 1 -0.001864833 0.009212203 -0.003825148 12 1 0.008643384 0.004021490 -0.004240303 13 1 0.000917359 -0.005843191 0.003367527 14 1 -0.004442764 -0.001327613 -0.004252311 15 1 0.004442764 0.001327613 0.004252311 16 1 -0.000917359 0.005843191 -0.003367527 ------------------------------------------------------------------- Cartesian Forces: Max 0.031529849 RMS 0.008938528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029756230 RMS 0.004702993 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 --- -0.00428 0.00475 0.01107 0.01568 0.02023 Eigenvalues --- 0.02163 0.02354 0.02377 0.02916 0.03005 Eigenvalues --- 0.03147 0.03160 0.03707 0.03989 0.06119 Eigenvalues --- 0.06283 0.09153 0.09258 0.10231 0.11036 Eigenvalues --- 0.11821 0.12013 0.13776 0.14112 0.15987 Eigenvalues --- 0.16007 0.17148 0.22322 0.34286 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34487 Eigenvalues --- 0.34599 0.34674 0.38640 0.45550 0.46687 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00557 -0.00316 -0.01460 0.00209 0.00050 R6 R7 R8 R9 R10 1 0.28446 0.00057 0.00181 0.00209 0.00181 R11 R12 R13 R14 R15 1 0.00057 0.00557 0.00050 -0.01460 -0.00316 R16 A1 A2 A3 A4 1 0.82861 -0.00706 -0.01826 0.03039 -0.00437 A5 A6 A7 A8 A9 1 0.00124 0.00038 0.05194 -0.01588 0.01813 A10 A11 A12 A13 A14 1 -0.11062 0.01603 0.01081 0.05194 0.01603 A15 A16 A17 A18 A19 1 -0.11062 0.01813 -0.01588 0.01081 -0.00437 A20 A21 A22 A23 A24 1 0.00038 0.00124 -0.01826 -0.00706 0.03039 A25 A26 A27 A28 A29 1 -0.03693 -0.01173 -0.00310 -0.03693 -0.00310 A30 D1 D2 D3 D4 1 -0.01173 0.08808 0.00374 0.12225 0.03791 D5 D6 D7 D8 D9 1 -0.16798 -0.05618 -0.11586 -0.08388 0.02792 D10 D11 D12 D13 D14 1 -0.03176 0.00000 -0.00346 -0.05937 0.05937 D15 D16 D17 D18 D19 1 0.05591 0.00000 0.00346 0.00000 -0.05591 D20 D21 D22 D23 D24 1 0.16798 0.08388 0.11586 0.03176 0.05618 D25 D26 D27 D28 D29 1 -0.02792 -0.12225 -0.08808 -0.03791 -0.00374 D30 D31 D32 D33 D34 1 0.09748 0.01314 0.00000 -0.00042 -0.03982 D35 D36 D37 D38 D39 1 0.03982 0.03939 0.00000 0.00042 0.00000 D40 D41 D42 1 -0.03939 -0.09748 -0.01314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03876 0.00557 -0.03573 -0.00428 2 R2 0.00008 -0.00316 0.00000 0.00475 3 R3 -0.00168 -0.01460 0.00000 0.01107 4 R4 -0.03702 0.00209 -0.01093 0.01568 5 R5 -0.00117 0.00050 0.00000 0.02023 6 R6 0.65354 0.28446 0.00104 0.02163 7 R7 -0.00356 0.00057 0.00000 0.02354 8 R8 -0.00303 0.00181 0.00457 0.02377 9 R9 -0.03702 0.00209 -0.00649 0.02916 10 R10 -0.00303 0.00181 0.00000 0.03005 11 R11 -0.00356 0.00057 0.00000 0.03147 12 R12 0.03876 0.00557 0.00205 0.03160 13 R13 -0.00117 0.00050 0.00731 0.03707 14 R14 -0.00168 -0.01460 0.00000 0.03989 15 R15 0.00008 -0.00316 -0.00810 0.06119 16 R16 -0.62643 0.82861 0.00000 0.06283 17 A1 -0.00141 -0.00706 0.00000 0.09153 18 A2 0.00134 -0.01826 -0.00479 0.09258 19 A3 -0.00892 0.03039 0.00000 0.10231 20 A4 0.01754 -0.00437 -0.00530 0.11036 21 A5 -0.01401 0.00124 0.00000 0.11821 22 A6 -0.00355 0.00038 0.00002 0.12013 23 A7 -0.10127 0.05194 -0.00746 0.13776 24 A8 0.00130 -0.01588 0.00000 0.14112 25 A9 0.00248 0.01813 0.00000 0.15987 26 A10 0.03029 -0.11062 -0.00093 0.16007 27 A11 -0.00561 0.01603 0.00000 0.17148 28 A12 0.01563 0.01081 0.00788 0.22322 29 A13 -0.10127 0.05194 -0.00309 0.34286 30 A14 -0.00561 0.01603 -0.00123 0.34431 31 A15 0.03029 -0.11062 0.00000 0.34435 32 A16 0.00248 0.01813 0.00000 0.34435 33 A17 0.00130 -0.01588 0.00000 0.34440 34 A18 0.01563 0.01081 0.00000 0.34440 35 A19 0.01754 -0.00437 -0.00279 0.34487 36 A20 -0.00355 0.00038 0.00000 0.34599 37 A21 -0.01401 0.00124 -0.00641 0.34674 38 A22 0.00134 -0.01826 0.00951 0.38640 39 A23 -0.00141 -0.00706 -0.00246 0.45550 40 A24 -0.00892 0.03039 0.00607 0.46687 41 A25 0.07572 -0.03693 0.00000 0.49094 42 A26 -0.02095 -0.01173 0.00000 0.49094 43 A27 -0.00166 -0.00310 0.000001000.00000 44 A28 0.07572 -0.03693 0.000001000.00000 45 A29 -0.00166 -0.00310 0.000001000.00000 46 A30 -0.02095 -0.01173 0.000001000.00000 47 D1 0.05441 0.08808 0.000001000.00000 48 D2 0.05357 0.00374 0.000001000.00000 49 D3 -0.00104 0.12225 0.000001000.00000 50 D4 -0.00189 0.03791 0.000001000.00000 51 D5 0.08157 -0.16798 0.000001000.00000 52 D6 0.07614 -0.05618 0.000001000.00000 53 D7 -0.01290 -0.11586 0.000001000.00000 54 D8 0.08263 -0.08388 0.000001000.00000 55 D9 0.07719 0.02792 0.000001000.00000 56 D10 -0.01185 -0.03176 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03537 -0.00346 0.000001000.00000 59 D13 0.07741 -0.05937 0.000001000.00000 60 D14 -0.07741 0.05937 0.000001000.00000 61 D15 -0.04203 0.05591 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03537 0.00346 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04203 -0.05591 0.000001000.00000 66 D20 -0.08157 0.16798 0.000001000.00000 67 D21 -0.08263 0.08388 0.000001000.00000 68 D22 0.01290 0.11586 0.000001000.00000 69 D23 0.01185 0.03176 0.000001000.00000 70 D24 -0.07614 0.05618 0.000001000.00000 71 D25 -0.07719 -0.02792 0.000001000.00000 72 D26 0.00104 -0.12225 0.000001000.00000 73 D27 -0.05441 -0.08808 0.000001000.00000 74 D28 0.00189 -0.03791 0.000001000.00000 75 D29 -0.05357 -0.00374 0.000001000.00000 76 D30 0.08494 0.09748 0.000001000.00000 77 D31 0.08409 0.01314 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04702 -0.00042 0.000001000.00000 80 D34 0.09806 -0.03982 0.000001000.00000 81 D35 -0.09806 0.03982 0.000001000.00000 82 D36 -0.05104 0.03939 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04702 0.00042 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05104 -0.03939 0.000001000.00000 87 D41 -0.08494 -0.09748 0.000001000.00000 88 D42 -0.08409 -0.01314 0.000001000.00000 RFO step: Lambda0=3.365315342D-02 Lambda=-1.01002912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.03785972 RMS(Int)= 0.00120082 Iteration 2 RMS(Cart)= 0.00159543 RMS(Int)= 0.00031832 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00031832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60651 0.00376 0.00000 0.00243 0.00212 2.60863 R2 2.02976 -0.00119 0.00000 -0.00260 -0.00260 2.02716 R3 2.00378 0.00877 0.00000 0.00456 0.00456 2.00835 R4 2.61624 -0.00279 0.00000 -0.00353 -0.00389 2.61235 R5 2.03949 -0.00194 0.00000 -0.00058 -0.00058 2.03891 R6 6.63667 -0.00836 0.00000 0.11258 0.11277 6.74944 R7 2.03146 -0.00213 0.00000 -0.00297 -0.00297 2.02849 R8 2.03196 -0.00267 0.00000 -0.00114 -0.00114 2.03082 R9 2.61624 -0.00279 0.00000 -0.00353 -0.00389 2.61235 R10 2.03196 -0.00267 0.00000 -0.00114 -0.00114 2.03082 R11 2.03146 -0.00213 0.00000 -0.00297 -0.00297 2.02849 R12 2.60651 0.00376 0.00000 0.00243 0.00212 2.60863 R13 2.03949 -0.00194 0.00000 -0.00058 -0.00058 2.03891 R14 2.00378 0.00877 0.00000 0.00456 0.00456 2.00835 R15 2.02976 -0.00119 0.00000 -0.00260 -0.00260 2.02716 R16 8.19945 -0.02976 0.00000 0.21022 0.21049 8.40994 A1 2.07377 0.00106 0.00000 0.00697 0.00715 2.08092 A2 2.15506 -0.00304 0.00000 -0.01517 -0.01529 2.13977 A3 2.03806 0.00225 0.00000 0.01287 0.01256 2.05062 A4 2.23297 0.00388 0.00000 0.00296 0.00274 2.23571 A5 2.02750 -0.00237 0.00000 -0.00336 -0.00336 2.02414 A6 2.02204 -0.00140 0.00000 -0.00039 -0.00039 2.02166 A7 1.02681 -0.00276 0.00000 0.01172 0.01161 1.03842 A8 2.08113 0.00243 0.00000 0.00911 0.00965 2.09077 A9 2.15981 -0.00397 0.00000 -0.00736 -0.00767 2.15213 A10 2.23709 0.00091 0.00000 -0.05258 -0.05268 2.18440 A11 1.69089 -0.00259 0.00000 -0.00440 -0.00462 1.68628 A12 2.01227 0.00225 0.00000 0.01001 0.00876 2.02103 A13 1.02681 -0.00276 0.00000 0.01172 0.01161 1.03842 A14 1.69089 -0.00259 0.00000 -0.00440 -0.00462 1.68628 A15 2.23709 0.00091 0.00000 -0.05258 -0.05268 2.18440 A16 2.15981 -0.00397 0.00000 -0.00736 -0.00767 2.15213 A17 2.08113 0.00243 0.00000 0.00911 0.00965 2.09077 A18 2.01227 0.00225 0.00000 0.01001 0.00876 2.02103 A19 2.23297 0.00388 0.00000 0.00296 0.00274 2.23571 A20 2.02204 -0.00140 0.00000 -0.00039 -0.00039 2.02166 A21 2.02750 -0.00237 0.00000 -0.00336 -0.00336 2.02414 A22 2.15506 -0.00304 0.00000 -0.01517 -0.01529 2.13977 A23 2.07377 0.00106 0.00000 0.00697 0.00715 2.08092 A24 2.03806 0.00225 0.00000 0.01287 0.01256 2.05062 A25 0.81026 0.00050 0.00000 -0.00608 -0.00637 0.80389 A26 2.37186 -0.00267 0.00000 -0.02253 -0.02236 2.34950 A27 1.68628 -0.00121 0.00000 -0.00393 -0.00399 1.68229 A28 0.81026 0.00050 0.00000 -0.00608 -0.00637 0.80389 A29 1.68628 -0.00121 0.00000 -0.00393 -0.00399 1.68229 A30 2.37186 -0.00267 0.00000 -0.02253 -0.02236 2.34950 D1 -2.82043 -0.00685 0.00000 -0.00585 -0.00619 -2.82662 D2 0.27981 -0.00371 0.00000 -0.03013 -0.03029 0.24952 D3 0.12176 -0.00489 0.00000 0.02400 0.02398 0.14575 D4 -3.06118 -0.00175 0.00000 -0.00028 -0.00012 -3.06129 D5 -1.42146 0.00679 0.00000 -0.04194 -0.04177 -1.46323 D6 2.77973 0.00745 0.00000 0.02145 0.02183 2.80155 D7 -0.08864 0.00389 0.00000 -0.03270 -0.03288 -0.12151 D8 1.76137 0.00368 0.00000 -0.01766 -0.01763 1.74373 D9 -0.32063 0.00434 0.00000 0.04572 0.04596 -0.27467 D10 3.09419 0.00078 0.00000 -0.00843 -0.00874 3.08545 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.95087 -0.00229 0.00000 -0.00929 -0.00941 -0.96028 D13 1.31747 -0.00106 0.00000 -0.04203 -0.04135 1.27613 D14 -1.31747 0.00106 0.00000 0.04203 0.04135 -1.27613 D15 0.87325 -0.00123 0.00000 0.03275 0.03194 0.90518 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.95087 0.00229 0.00000 0.00929 0.00941 0.96028 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.87325 0.00123 0.00000 -0.03275 -0.03194 -0.90518 D20 1.42146 -0.00679 0.00000 0.04194 0.04177 1.46323 D21 -1.76137 -0.00368 0.00000 0.01766 0.01763 -1.74373 D22 0.08864 -0.00389 0.00000 0.03270 0.03288 0.12151 D23 -3.09419 -0.00078 0.00000 0.00843 0.00874 -3.08545 D24 -2.77973 -0.00745 0.00000 -0.02145 -0.02183 -2.80155 D25 0.32063 -0.00434 0.00000 -0.04572 -0.04596 0.27467 D26 -0.12176 0.00489 0.00000 -0.02400 -0.02398 -0.14575 D27 2.82043 0.00685 0.00000 0.00585 0.00619 2.82662 D28 3.06118 0.00175 0.00000 0.00028 0.00012 3.06129 D29 -0.27981 0.00371 0.00000 0.03013 0.03029 -0.24952 D30 1.23861 -0.00232 0.00000 0.03047 0.03025 1.26886 D31 -1.94433 0.00082 0.00000 0.00619 0.00615 -1.93818 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.85514 0.00359 0.00000 0.01465 0.01462 0.86976 D34 -1.59650 0.00499 0.00000 0.02774 0.02748 -1.56902 D35 1.59650 -0.00499 0.00000 -0.02774 -0.02748 1.56902 D36 -0.68995 -0.00140 0.00000 -0.01309 -0.01286 -0.70281 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.85514 -0.00359 0.00000 -0.01465 -0.01462 -0.86976 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.68995 0.00140 0.00000 0.01309 0.01286 0.70281 D41 -1.23861 0.00232 0.00000 -0.03047 -0.03025 -1.26886 D42 1.94433 -0.00082 0.00000 -0.00619 -0.00615 1.93818 Item Value Threshold Converged? Maximum Force 0.029756 0.000450 NO RMS Force 0.004703 0.000300 NO Maximum Displacement 0.090649 0.001800 NO RMS Displacement 0.039170 0.001200 NO Predicted change in Energy= 6.691354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371778 -0.279696 0.650710 2 6 0 0.359619 0.420690 1.840200 3 6 0 1.389643 1.139906 2.417081 4 6 0 1.155295 -2.391934 2.894435 5 6 0 2.185319 -1.672718 3.471316 6 6 0 2.173161 -0.972332 4.660806 7 1 0 -0.559681 -0.541882 0.187690 8 1 0 -0.586687 0.457631 2.357176 9 1 0 3.131626 -1.709659 2.954340 10 1 0 1.284195 -0.808390 5.219686 11 1 0 3.104620 -0.710147 5.123825 12 1 0 1.260744 -0.443638 0.091830 13 1 0 1.170785 1.880295 3.162856 14 1 0 2.392851 1.146490 2.031812 15 1 0 0.152088 -2.398518 3.279704 16 1 0 1.374154 -3.132323 2.148660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380426 0.000000 3 C 2.484228 1.382394 0.000000 4 C 3.179584 3.107308 3.571650 0.000000 5 C 3.631151 3.221191 3.107308 1.382394 0.000000 6 C 4.450348 3.631151 3.179584 2.484228 1.380426 7 H 1.072727 2.121896 3.405651 3.700041 4.426738 8 H 2.091491 1.078946 2.091643 3.382776 3.669294 9 H 3.868885 3.669294 3.382776 2.091643 1.078946 10 H 4.689090 3.713004 3.414904 2.816206 2.148461 11 H 5.259513 4.426738 3.700041 3.405651 2.121896 12 H 1.062771 2.148461 2.816206 3.414904 3.713004 13 H 3.408057 2.130224 1.073431 4.280681 3.707874 14 H 2.833052 2.167379 1.074663 3.846571 3.172250 15 H 3.383678 3.172250 3.846571 1.074663 2.167379 16 H 3.374328 3.707874 4.280681 1.073431 2.130224 6 7 8 9 10 6 C 0.000000 7 H 5.259513 0.000000 8 H 3.868885 2.388812 0.000000 9 H 2.091491 4.758550 4.345067 0.000000 10 H 1.062771 5.365806 3.646501 3.058934 0.000000 11 H 1.072727 6.149865 4.758550 2.388812 1.825592 12 H 4.689090 1.825592 3.058934 3.646501 5.140865 13 H 3.374328 4.208689 2.400375 4.095869 3.387099 14 H 3.383678 3.868957 3.075392 3.091025 3.900411 15 H 2.833052 3.676174 3.091025 3.075392 2.752036 16 H 3.408057 3.780940 4.095869 2.400375 3.852266 11 12 13 14 15 11 H 0.000000 12 H 5.365806 0.000000 13 H 3.780940 3.852266 0.000000 14 H 3.676174 2.752036 1.819664 0.000000 15 H 3.868957 3.900411 4.399959 4.375538 0.000000 16 H 4.208689 3.387099 5.118231 4.399959 1.819664 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900691 0.346318 -2.005048 2 6 0 -0.912850 1.046704 -0.815558 3 6 0 0.117174 1.765920 -0.238677 4 6 0 -0.117174 -1.765920 0.238677 5 6 0 0.912850 -1.046704 0.815558 6 6 0 0.900691 -0.346318 2.005048 7 1 0 -1.832150 0.084133 -2.468067 8 1 0 -1.859157 1.083645 -0.298582 9 1 0 1.859157 -1.083645 0.298582 10 1 0 0.011726 -0.182376 2.563928 11 1 0 1.832150 -0.084133 2.468067 12 1 0 -0.011726 0.182376 -2.563928 13 1 0 -0.101684 2.506309 0.507098 14 1 0 1.120382 1.772504 -0.623946 15 1 0 -1.120382 -1.772504 0.623946 16 1 0 0.101684 -2.506309 -0.507098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6817247 2.1819217 1.6560690 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.8215372471 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.520062042 A.U. after 10 cycles Convg = 0.9582D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003423774 -0.010469191 0.031966955 2 6 0.001120278 0.015395218 -0.004454395 3 6 0.001456068 -0.009581371 0.009896452 4 6 -0.001456068 0.009581371 -0.009896452 5 6 -0.001120278 -0.015395218 0.004454395 6 6 -0.003423774 0.010469191 -0.031966955 7 1 0.001711545 -0.008416844 0.002920950 8 1 -0.000364901 0.004992297 -0.004293886 9 1 0.000364901 -0.004992297 0.004293886 10 1 -0.006171581 -0.003570767 0.004610746 11 1 -0.001711545 0.008416844 -0.002920950 12 1 0.006171581 0.003570767 -0.004610746 13 1 0.000516917 -0.004688607 0.002734504 14 1 -0.003704340 -0.000262683 -0.003866688 15 1 0.003704340 0.000262683 0.003866688 16 1 -0.000516917 0.004688607 -0.002734504 ------------------------------------------------------------------- Cartesian Forces: Max 0.031966955 RMS 0.008778645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028644087 RMS 0.004266258 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 --- -0.00462 0.00466 0.01136 0.01525 0.02085 Eigenvalues --- 0.02173 0.02355 0.02394 0.02947 0.03142 Eigenvalues --- 0.03258 0.03271 0.03722 0.04150 0.06094 Eigenvalues --- 0.06211 0.09006 0.09354 0.10211 0.11087 Eigenvalues --- 0.11777 0.11935 0.13837 0.14131 0.15967 Eigenvalues --- 0.15987 0.17148 0.22229 0.34287 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34667 0.38640 0.45891 0.46724 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00561 -0.00200 -0.00987 0.00216 -0.00057 R6 R7 R8 R9 R10 1 0.32026 0.00131 0.00096 0.00216 0.00096 R11 R12 R13 R14 R15 1 0.00131 0.00561 -0.00057 -0.00987 -0.00200 R16 A1 A2 A3 A4 1 0.83674 -0.00898 -0.01051 0.02405 -0.00660 A5 A6 A7 A8 A9 1 0.00306 0.00024 0.05483 -0.01481 0.01617 A10 A11 A12 A13 A14 1 -0.12672 0.02290 0.00988 0.05483 0.02290 A15 A16 A17 A18 A19 1 -0.12672 0.01617 -0.01481 0.00988 -0.00660 A20 A21 A22 A23 A24 1 0.00024 0.00306 -0.01051 -0.00898 0.02405 A25 A26 A27 A28 A29 1 -0.03212 -0.02642 0.01014 -0.03212 0.01014 A30 D1 D2 D3 D4 1 -0.02642 0.06082 -0.00313 0.09529 0.03135 D5 D6 D7 D8 D9 1 -0.15734 -0.02855 -0.09264 -0.09356 0.03523 D10 D11 D12 D13 D14 1 -0.02886 0.00000 -0.01017 -0.06242 0.06242 D15 D16 D17 D18 D19 1 0.05225 0.00000 0.01017 0.00000 -0.05225 D20 D21 D22 D23 D24 1 0.15734 0.09356 0.09264 0.02886 0.02855 D25 D26 D27 D28 D29 1 -0.03523 -0.09529 -0.06082 -0.03135 0.00313 D30 D31 D32 D33 D34 1 0.09054 0.02660 0.00000 0.00661 -0.02152 D35 D36 D37 D38 D39 1 0.02152 0.02813 0.00000 -0.00661 0.00000 D40 D41 D42 1 -0.02813 -0.09054 -0.02660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03895 0.00561 -0.03325 -0.00462 2 R2 -0.00013 -0.00200 0.00000 0.00466 3 R3 -0.00159 -0.00987 0.00000 0.01136 4 R4 -0.03695 0.00216 0.01208 0.01525 5 R5 -0.00126 -0.00057 0.00000 0.02085 6 R6 0.66079 0.32026 0.00075 0.02173 7 R7 -0.00380 0.00131 0.00000 0.02355 8 R8 -0.00318 0.00096 0.00339 0.02394 9 R9 -0.03695 0.00216 -0.00713 0.02947 10 R10 -0.00318 0.00096 0.00000 0.03142 11 R11 -0.00380 0.00131 0.00000 0.03258 12 R12 0.03895 0.00561 0.00167 0.03271 13 R13 -0.00126 -0.00057 0.00738 0.03722 14 R14 -0.00159 -0.00987 0.00000 0.04150 15 R15 -0.00013 -0.00200 -0.00550 0.06094 16 R16 -0.61592 0.83674 0.00000 0.06211 17 A1 0.00051 -0.00898 0.00000 0.09006 18 A2 0.00066 -0.01051 -0.00404 0.09354 19 A3 -0.00860 0.02405 0.00000 0.10211 20 A4 0.01849 -0.00660 -0.00493 0.11087 21 A5 -0.01516 0.00306 0.00000 0.11777 22 A6 -0.00342 0.00024 0.00058 0.11935 23 A7 -0.10327 0.05483 -0.00323 0.13837 24 A8 -0.00226 -0.01481 0.00000 0.14131 25 A9 0.00179 0.01617 0.00000 0.15967 26 A10 0.03051 -0.12672 -0.00055 0.15987 27 A11 -0.00660 0.02290 0.00000 0.17148 28 A12 0.01672 0.00988 0.00537 0.22229 29 A13 -0.10327 0.05483 -0.00190 0.34287 30 A14 -0.00660 0.02290 -0.00092 0.34431 31 A15 0.03051 -0.12672 0.00000 0.34435 32 A16 0.00179 0.01617 0.00000 0.34435 33 A17 -0.00226 -0.01481 0.00000 0.34440 34 A18 0.01672 0.00988 0.00000 0.34440 35 A19 0.01849 -0.00660 -0.00236 0.34485 36 A20 -0.00342 0.00024 0.00000 0.34599 37 A21 -0.01516 0.00306 -0.00517 0.34667 38 A22 0.00066 -0.01051 0.00778 0.38640 39 A23 0.00051 -0.00898 -0.00163 0.45891 40 A24 -0.00860 0.02405 0.00440 0.46724 41 A25 0.07707 -0.03212 0.00000 0.49094 42 A26 -0.02394 -0.02642 0.00000 0.49094 43 A27 -0.00144 0.01014 0.000001000.00000 44 A28 0.07707 -0.03212 0.000001000.00000 45 A29 -0.00144 0.01014 0.000001000.00000 46 A30 -0.02394 -0.02642 0.000001000.00000 47 D1 0.05447 0.06082 0.000001000.00000 48 D2 0.05223 -0.00313 0.000001000.00000 49 D3 0.00110 0.09529 0.000001000.00000 50 D4 -0.00114 0.03135 0.000001000.00000 51 D5 0.08000 -0.15734 0.000001000.00000 52 D6 0.07852 -0.02855 0.000001000.00000 53 D7 -0.01456 -0.09264 0.000001000.00000 54 D8 0.08261 -0.09356 0.000001000.00000 55 D9 0.08113 0.03523 0.000001000.00000 56 D10 -0.01195 -0.02886 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03429 -0.01017 0.000001000.00000 59 D13 0.07272 -0.06242 0.000001000.00000 60 D14 -0.07272 0.06242 0.000001000.00000 61 D15 -0.03843 0.05225 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03429 0.01017 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03843 -0.05225 0.000001000.00000 66 D20 -0.08000 0.15734 0.000001000.00000 67 D21 -0.08261 0.09356 0.000001000.00000 68 D22 0.01456 0.09264 0.000001000.00000 69 D23 0.01195 0.02886 0.000001000.00000 70 D24 -0.07852 0.02855 0.000001000.00000 71 D25 -0.08113 -0.03523 0.000001000.00000 72 D26 -0.00110 -0.09529 0.000001000.00000 73 D27 -0.05447 -0.06082 0.000001000.00000 74 D28 0.00114 -0.03135 0.000001000.00000 75 D29 -0.05223 0.00313 0.000001000.00000 76 D30 0.08793 0.09054 0.000001000.00000 77 D31 0.08569 0.02660 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04871 0.00661 0.000001000.00000 80 D34 0.09981 -0.02152 0.000001000.00000 81 D35 -0.09981 0.02152 0.000001000.00000 82 D36 -0.05110 0.02813 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04871 -0.00661 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05110 -0.02813 0.000001000.00000 87 D41 -0.08793 -0.09054 0.000001000.00000 88 D42 -0.08569 -0.02660 0.000001000.00000 RFO step: Lambda0=3.102194896D-02 Lambda=-9.94236167D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.04000402 RMS(Int)= 0.00072557 Iteration 2 RMS(Cart)= 0.00068083 RMS(Int)= 0.00031128 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00031128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60863 0.00283 0.00000 0.00201 0.00168 2.61031 R2 2.02716 -0.00069 0.00000 -0.00168 -0.00168 2.02548 R3 2.00835 0.00704 0.00000 0.00527 0.00527 2.01361 R4 2.61235 -0.00185 0.00000 -0.00259 -0.00296 2.60938 R5 2.03891 -0.00157 0.00000 -0.00066 -0.00066 2.03825 R6 6.74944 -0.00783 0.00000 0.12756 0.12779 6.87723 R7 2.02849 -0.00144 0.00000 -0.00211 -0.00211 2.02638 R8 2.03082 -0.00207 0.00000 -0.00098 -0.00098 2.02984 R9 2.61235 -0.00185 0.00000 -0.00259 -0.00296 2.60938 R10 2.03082 -0.00207 0.00000 -0.00098 -0.00098 2.02984 R11 2.02849 -0.00144 0.00000 -0.00211 -0.00211 2.02638 R12 2.60863 0.00283 0.00000 0.00201 0.00168 2.61031 R13 2.03891 -0.00157 0.00000 -0.00066 -0.00066 2.03825 R14 2.00835 0.00704 0.00000 0.00527 0.00527 2.01361 R15 2.02716 -0.00069 0.00000 -0.00168 -0.00168 2.02548 R16 8.40994 -0.02864 0.00000 0.20289 0.20313 8.61307 A1 2.08092 0.00060 0.00000 0.00640 0.00673 2.08765 A2 2.13977 -0.00161 0.00000 -0.00920 -0.00937 2.13040 A3 2.05062 0.00117 0.00000 0.00680 0.00637 2.05699 A4 2.23571 0.00273 0.00000 0.00103 0.00088 2.23659 A5 2.02414 -0.00158 0.00000 -0.00161 -0.00156 2.02257 A6 2.02166 -0.00098 0.00000 0.00000 0.00005 2.02171 A7 1.03842 -0.00240 0.00000 0.01332 0.01313 1.05155 A8 2.09077 0.00175 0.00000 0.00755 0.00806 2.09883 A9 2.15213 -0.00300 0.00000 -0.00693 -0.00725 2.14488 A10 2.18440 0.00102 0.00000 -0.05583 -0.05586 2.12854 A11 1.68628 -0.00181 0.00000 0.00015 0.00006 1.68634 A12 2.02103 0.00166 0.00000 0.00804 0.00697 2.02800 A13 1.03842 -0.00240 0.00000 0.01332 0.01313 1.05155 A14 1.68628 -0.00181 0.00000 0.00015 0.00006 1.68634 A15 2.18440 0.00102 0.00000 -0.05583 -0.05586 2.12854 A16 2.15213 -0.00300 0.00000 -0.00693 -0.00725 2.14488 A17 2.09077 0.00175 0.00000 0.00755 0.00806 2.09883 A18 2.02103 0.00166 0.00000 0.00804 0.00697 2.02800 A19 2.23571 0.00273 0.00000 0.00103 0.00088 2.23659 A20 2.02166 -0.00098 0.00000 0.00000 0.00005 2.02171 A21 2.02414 -0.00158 0.00000 -0.00161 -0.00156 2.02257 A22 2.13977 -0.00161 0.00000 -0.00920 -0.00937 2.13040 A23 2.08092 0.00060 0.00000 0.00640 0.00673 2.08765 A24 2.05062 0.00117 0.00000 0.00680 0.00637 2.05699 A25 0.80389 0.00092 0.00000 -0.00162 -0.00191 0.80198 A26 2.34950 -0.00248 0.00000 -0.02888 -0.02875 2.32076 A27 1.68229 -0.00032 0.00000 0.00297 0.00293 1.68522 A28 0.80389 0.00092 0.00000 -0.00162 -0.00191 0.80198 A29 1.68229 -0.00032 0.00000 0.00297 0.00293 1.68522 A30 2.34950 -0.00248 0.00000 -0.02888 -0.02875 2.32076 D1 -2.82662 -0.00630 0.00000 -0.02003 -0.02044 -2.84707 D2 0.24952 -0.00309 0.00000 -0.03151 -0.03174 0.21779 D3 0.14575 -0.00510 0.00000 0.00894 0.00898 0.15473 D4 -3.06129 -0.00189 0.00000 -0.00253 -0.00231 -3.06361 D5 -1.46323 0.00635 0.00000 -0.03367 -0.03346 -1.49669 D6 2.80155 0.00662 0.00000 0.03221 0.03258 2.83414 D7 -0.12151 0.00412 0.00000 -0.01737 -0.01751 -0.13902 D8 1.74373 0.00316 0.00000 -0.02216 -0.02212 1.72161 D9 -0.27467 0.00343 0.00000 0.04372 0.04392 -0.23075 D10 3.08545 0.00093 0.00000 -0.00587 -0.00617 3.07928 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96028 -0.00178 0.00000 -0.01197 -0.01204 -0.97233 D13 1.27613 -0.00050 0.00000 -0.03958 -0.03892 1.23720 D14 -1.27613 0.00050 0.00000 0.03958 0.03892 -1.23720 D15 0.90518 -0.00127 0.00000 0.02761 0.02688 0.93206 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.96028 0.00178 0.00000 0.01197 0.01204 0.97233 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.90518 0.00127 0.00000 -0.02761 -0.02688 -0.93206 D20 1.46323 -0.00635 0.00000 0.03367 0.03346 1.49669 D21 -1.74373 -0.00316 0.00000 0.02216 0.02212 -1.72161 D22 0.12151 -0.00412 0.00000 0.01737 0.01751 0.13902 D23 -3.08545 -0.00093 0.00000 0.00587 0.00617 -3.07928 D24 -2.80155 -0.00662 0.00000 -0.03221 -0.03258 -2.83414 D25 0.27467 -0.00343 0.00000 -0.04372 -0.04392 0.23075 D26 -0.14575 0.00510 0.00000 -0.00894 -0.00898 -0.15473 D27 2.82662 0.00630 0.00000 0.02003 0.02044 2.84707 D28 3.06129 0.00189 0.00000 0.00253 0.00231 3.06361 D29 -0.24952 0.00309 0.00000 0.03151 0.03174 -0.21779 D30 1.26886 -0.00238 0.00000 0.02510 0.02486 1.29371 D31 -1.93818 0.00083 0.00000 0.01363 0.01357 -1.92462 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.86976 0.00273 0.00000 0.01656 0.01655 0.88631 D34 -1.56902 0.00432 0.00000 0.03708 0.03671 -1.53231 D35 1.56902 -0.00432 0.00000 -0.03708 -0.03671 1.53231 D36 -0.70281 -0.00159 0.00000 -0.02052 -0.02016 -0.72297 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.86976 -0.00273 0.00000 -0.01656 -0.01655 -0.88631 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.70281 0.00159 0.00000 0.02052 0.02016 0.72297 D41 -1.26886 0.00238 0.00000 -0.02510 -0.02486 -1.29371 D42 1.93818 -0.00083 0.00000 -0.01363 -0.01357 1.92462 Item Value Threshold Converged? Maximum Force 0.028644 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.096689 0.001800 NO RMS Displacement 0.040312 0.001200 NO Predicted change in Energy= 5.928363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354657 -0.242470 0.605393 2 6 0 0.350137 0.444986 1.803480 3 6 0 1.377601 1.168817 2.375379 4 6 0 1.167338 -2.420845 2.936136 5 6 0 2.194801 -1.697015 3.508036 6 6 0 2.190282 -1.009558 4.706123 7 1 0 -0.575096 -0.529425 0.155892 8 1 0 -0.592846 0.473800 2.326279 9 1 0 3.137785 -1.725829 2.985237 10 1 0 1.297946 -0.859556 5.268842 11 1 0 3.120035 -0.722604 5.155624 12 1 0 1.246992 -0.392473 0.042674 13 1 0 1.171395 1.877766 3.153019 14 1 0 2.376915 1.174302 1.981520 15 1 0 0.168024 -2.426331 3.329996 16 1 0 1.373544 -3.129794 2.158497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.484149 1.380826 0.000000 4 C 3.292132 3.188058 3.639276 0.000000 5 C 3.731912 3.300979 3.188058 1.380826 0.000000 6 C 4.557842 3.731912 3.292132 2.484149 1.381315 7 H 1.071837 2.126048 3.409277 3.787256 4.502495 8 H 2.090994 1.078595 2.090004 3.442259 3.725582 9 H 3.950925 3.725582 3.442259 2.090004 1.078595 10 H 4.797744 3.822160 3.534511 2.810018 2.146189 11 H 5.346255 4.502495 3.787256 3.409277 2.126048 12 H 1.065559 2.146189 2.810018 3.534511 3.822160 13 H 3.413629 2.132739 1.072312 4.304081 3.735298 14 H 2.826747 2.161349 1.074144 3.911451 3.256973 15 H 3.496790 3.256973 3.911451 1.074144 2.161349 16 H 3.433206 3.735298 4.304081 1.072312 2.132739 6 7 8 9 10 6 C 0.000000 7 H 5.346255 0.000000 8 H 3.950925 2.391099 0.000000 9 H 2.090994 4.818927 4.380662 0.000000 10 H 1.065559 5.455230 3.743209 3.057824 0.000000 11 H 1.071837 6.220018 4.818927 2.391099 1.830732 12 H 4.797744 1.830732 3.057824 3.743209 5.247247 13 H 3.433206 4.222270 2.401492 4.108617 3.462030 14 H 3.496790 3.866519 3.070675 3.161824 4.013383 15 H 2.826747 3.771659 3.161824 3.070675 2.736902 16 H 3.413629 3.817008 4.108617 2.401492 3.851486 11 12 13 14 15 11 H 0.000000 12 H 5.455230 0.000000 13 H 3.817008 3.851486 0.000000 14 H 3.771659 2.736902 1.822238 0.000000 15 H 3.866519 4.013383 4.423044 4.434202 0.000000 16 H 4.222270 3.462030 5.109364 4.423044 1.822238 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917812 0.383544 -2.050365 2 6 0 -0.922332 1.071000 -0.852278 3 6 0 0.105131 1.794831 -0.280378 4 6 0 -0.105131 -1.794831 0.280378 5 6 0 0.922332 -1.071000 0.852278 6 6 0 0.917812 -0.383544 2.050365 7 1 0 -1.847565 0.096590 -2.499866 8 1 0 -1.865315 1.099814 -0.329479 9 1 0 1.865315 -1.099814 0.329479 10 1 0 0.025477 -0.233541 2.613084 11 1 0 1.847565 -0.096590 2.499866 12 1 0 -0.025477 0.233541 -2.613084 13 1 0 -0.101075 2.503780 0.497261 14 1 0 1.104446 1.800317 -0.674238 15 1 0 -1.104446 -1.800317 0.674238 16 1 0 0.101075 -2.503780 -0.497261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6899418 2.0623672 1.5873594 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 206.9338914843 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.514198283 A.U. after 10 cycles Convg = 0.8471D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006620541 -0.010457947 0.031241190 2 6 -0.001552458 0.014495204 -0.004598716 3 6 0.002730341 -0.010970284 0.009318107 4 6 -0.002730341 0.010970284 -0.009318107 5 6 0.001552458 -0.014495204 0.004598716 6 6 -0.006620541 0.010457947 -0.031241190 7 1 0.001587256 -0.007296999 0.002278669 8 1 -0.000440967 0.004335351 -0.003626264 9 1 0.000440967 -0.004335351 0.003626264 10 1 -0.003859466 -0.003369019 0.004275433 11 1 -0.001587256 0.007296999 -0.002278669 12 1 0.003859466 0.003369019 -0.004275433 13 1 0.000179601 -0.003668736 0.002061971 14 1 -0.003004007 0.000572858 -0.003451708 15 1 0.003004007 -0.000572858 0.003451708 16 1 -0.000179601 0.003668736 -0.002061971 ------------------------------------------------------------------- Cartesian Forces: Max 0.031241190 RMS 0.008549228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027400554 RMS 0.003868250 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 --- -0.00568 0.00457 0.01166 0.01559 0.02174 Eigenvalues --- 0.02183 0.02356 0.02410 0.02946 0.03271 Eigenvalues --- 0.03383 0.03415 0.03758 0.04313 0.06065 Eigenvalues --- 0.06166 0.08920 0.09482 0.10205 0.11110 Eigenvalues --- 0.11684 0.11822 0.13834 0.14110 0.15955 Eigenvalues --- 0.15975 0.17150 0.22145 0.34287 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34667 0.38661 0.46235 0.46774 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00381 -0.00120 -0.01156 0.00245 -0.00142 R6 R7 R8 R9 R10 1 0.34774 0.00208 0.00103 0.00245 0.00103 R11 R12 R13 R14 R15 1 0.00208 0.00381 -0.00142 -0.01156 -0.00120 R16 A1 A2 A3 A4 1 0.83686 -0.01262 -0.00629 0.02134 -0.00989 A5 A6 A7 A8 A9 1 0.00473 0.00247 0.05606 -0.01672 0.01761 A10 A11 A12 A13 A14 1 -0.13841 0.03400 0.00743 0.05606 0.03400 A15 A16 A17 A18 A19 1 -0.13841 0.01761 -0.01672 0.00743 -0.00989 A20 A21 A22 A23 A24 1 0.00247 0.00473 -0.00629 -0.01262 0.02134 A25 A26 A27 A28 A29 1 -0.02840 -0.03590 0.02391 -0.02840 0.02391 A30 D1 D2 D3 D4 1 -0.03590 0.04240 -0.00197 0.06479 0.02042 D5 D6 D7 D8 D9 1 -0.14784 -0.00787 -0.06917 -0.10357 0.03639 D10 D11 D12 D13 D14 1 -0.02491 0.00000 -0.01405 -0.05897 0.05897 D15 D16 D17 D18 D19 1 0.04492 0.00000 0.01405 0.00000 -0.04492 D20 D21 D22 D23 D24 1 0.14784 0.10357 0.06917 0.02491 0.00787 D25 D26 D27 D28 D29 1 -0.03639 -0.06479 -0.04240 -0.02042 0.00197 D30 D31 D32 D33 D34 1 0.08401 0.03964 0.00000 0.01905 -0.01283 D35 D36 D37 D38 D39 1 0.01283 0.03187 0.00000 -0.01905 0.00000 D40 D41 D42 1 -0.03187 -0.08401 -0.03964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03894 0.00381 -0.03079 -0.00568 2 R2 -0.00027 -0.00120 0.00000 0.00457 3 R3 -0.00139 -0.01156 0.00000 0.01166 4 R4 -0.03697 0.00245 0.01174 0.01559 5 R5 -0.00133 -0.00142 0.00000 0.02174 6 R6 0.66874 0.34774 0.00068 0.02183 7 R7 -0.00398 0.00208 0.00000 0.02356 8 R8 -0.00329 0.00103 0.00276 0.02410 9 R9 -0.03697 0.00245 -0.00777 0.02946 10 R10 -0.00329 0.00103 0.00000 0.03271 11 R11 -0.00398 0.00208 0.00000 0.03383 12 R12 0.03894 0.00381 0.00239 0.03415 13 R13 -0.00133 -0.00142 0.00654 0.03758 14 R14 -0.00139 -0.01156 0.00000 0.04313 15 R15 -0.00027 -0.00120 -0.00361 0.06065 16 R16 -0.60509 0.83686 0.00000 0.06166 17 A1 0.00311 -0.01262 0.00000 0.08920 18 A2 -0.00027 -0.00629 -0.00345 0.09482 19 A3 -0.00879 0.02134 0.00000 0.10205 20 A4 0.01906 -0.00989 -0.00436 0.11110 21 A5 -0.01577 0.00473 0.00000 0.11684 22 A6 -0.00345 0.00247 0.00161 0.11822 23 A7 -0.10482 0.05606 -0.00034 0.13834 24 A8 -0.00610 -0.01672 0.00000 0.14110 25 A9 0.00160 0.01761 0.00000 0.15955 26 A10 0.03021 -0.13841 -0.00047 0.15975 27 A11 -0.00751 0.03400 0.00000 0.17150 28 A12 0.01754 0.00743 0.00311 0.22145 29 A13 -0.10482 0.05606 -0.00117 0.34287 30 A14 -0.00751 0.03400 -0.00058 0.34431 31 A15 0.03021 -0.13841 0.00000 0.34435 32 A16 0.00160 0.01761 0.00000 0.34435 33 A17 -0.00610 -0.01672 0.00000 0.34440 34 A18 0.01754 0.00743 0.00000 0.34440 35 A19 0.01906 -0.00989 -0.00168 0.34485 36 A20 -0.00345 0.00247 0.00000 0.34599 37 A21 -0.01577 0.00473 -0.00388 0.34667 38 A22 -0.00027 -0.00629 0.00537 0.38661 39 A23 0.00311 -0.01262 -0.00102 0.46235 40 A24 -0.00879 0.02134 0.00285 0.46774 41 A25 0.07867 -0.02840 0.00000 0.49094 42 A26 -0.02750 -0.03590 0.00000 0.49094 43 A27 -0.00094 0.02391 0.000001000.00000 44 A28 0.07867 -0.02840 0.000001000.00000 45 A29 -0.00094 0.02391 0.000001000.00000 46 A30 -0.02750 -0.03590 0.000001000.00000 47 D1 0.05366 0.04240 0.000001000.00000 48 D2 0.05072 -0.00197 0.000001000.00000 49 D3 0.00216 0.06479 0.000001000.00000 50 D4 -0.00078 0.02042 0.000001000.00000 51 D5 0.07852 -0.14784 0.000001000.00000 52 D6 0.08121 -0.00787 0.000001000.00000 53 D7 -0.01544 -0.06917 0.000001000.00000 54 D8 0.08192 -0.10357 0.000001000.00000 55 D9 0.08460 0.03639 0.000001000.00000 56 D10 -0.01205 -0.02491 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03262 -0.01405 0.000001000.00000 59 D13 0.06775 -0.05897 0.000001000.00000 60 D14 -0.06775 0.05897 0.000001000.00000 61 D15 -0.03514 0.04492 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03262 0.01405 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03514 -0.04492 0.000001000.00000 66 D20 -0.07852 0.14784 0.000001000.00000 67 D21 -0.08192 0.10357 0.000001000.00000 68 D22 0.01544 0.06917 0.000001000.00000 69 D23 0.01205 0.02491 0.000001000.00000 70 D24 -0.08121 0.00787 0.000001000.00000 71 D25 -0.08460 -0.03639 0.000001000.00000 72 D26 -0.00216 -0.06479 0.000001000.00000 73 D27 -0.05366 -0.04240 0.000001000.00000 74 D28 0.00078 -0.02042 0.000001000.00000 75 D29 -0.05072 0.00197 0.000001000.00000 76 D30 0.09016 0.08401 0.000001000.00000 77 D31 0.08723 0.03964 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04977 0.01905 0.000001000.00000 80 D34 0.10118 -0.01283 0.000001000.00000 81 D35 -0.10118 0.01283 0.000001000.00000 82 D36 -0.05142 0.03187 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04977 -0.01905 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05142 -0.03187 0.000001000.00000 87 D41 -0.09016 -0.08401 0.000001000.00000 88 D42 -0.08723 -0.03964 0.000001000.00000 RFO step: Lambda0=2.807700734D-02 Lambda=-9.10961281D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.04226279 RMS(Int)= 0.00065422 Iteration 2 RMS(Cart)= 0.00064652 RMS(Int)= 0.00026665 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00026665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00186 0.00000 0.00103 0.00073 2.61103 R2 2.02548 -0.00038 0.00000 -0.00112 -0.00112 2.02436 R3 2.01361 0.00502 0.00000 0.00319 0.00319 2.01680 R4 2.60938 -0.00118 0.00000 -0.00174 -0.00208 2.60730 R5 2.03825 -0.00126 0.00000 -0.00076 -0.00076 2.03749 R6 6.87723 -0.00743 0.00000 0.13839 0.13864 7.01587 R7 2.02638 -0.00096 0.00000 -0.00141 -0.00141 2.02496 R8 2.02984 -0.00153 0.00000 -0.00056 -0.00056 2.02928 R9 2.60938 -0.00118 0.00000 -0.00174 -0.00208 2.60730 R10 2.02984 -0.00153 0.00000 -0.00056 -0.00056 2.02928 R11 2.02638 -0.00096 0.00000 -0.00141 -0.00141 2.02496 R12 2.61031 0.00186 0.00000 0.00103 0.00073 2.61103 R13 2.03825 -0.00126 0.00000 -0.00076 -0.00076 2.03749 R14 2.01361 0.00502 0.00000 0.00319 0.00319 2.01680 R15 2.02548 -0.00038 0.00000 -0.00112 -0.00112 2.02436 R16 8.61307 -0.02740 0.00000 0.19648 0.19668 8.80975 A1 2.08765 0.00028 0.00000 0.00481 0.00523 2.09288 A2 2.13040 -0.00072 0.00000 -0.00663 -0.00682 2.12358 A3 2.05699 0.00051 0.00000 0.00412 0.00378 2.06077 A4 2.23659 0.00178 0.00000 -0.00098 -0.00109 2.23551 A5 2.02257 -0.00105 0.00000 -0.00032 -0.00027 2.02231 A6 2.02171 -0.00054 0.00000 0.00124 0.00130 2.02301 A7 1.05155 -0.00208 0.00000 0.01395 0.01369 1.06524 A8 2.09883 0.00115 0.00000 0.00484 0.00525 2.10409 A9 2.14488 -0.00214 0.00000 -0.00501 -0.00533 2.13955 A10 2.12854 0.00113 0.00000 -0.05773 -0.05769 2.07085 A11 1.68634 -0.00114 0.00000 0.00654 0.00658 1.69292 A12 2.02800 0.00118 0.00000 0.00598 0.00520 2.03320 A13 1.05155 -0.00208 0.00000 0.01395 0.01369 1.06524 A14 1.68634 -0.00114 0.00000 0.00654 0.00658 1.69292 A15 2.12854 0.00113 0.00000 -0.05773 -0.05769 2.07085 A16 2.14488 -0.00214 0.00000 -0.00501 -0.00533 2.13955 A17 2.09883 0.00115 0.00000 0.00484 0.00525 2.10409 A18 2.02800 0.00118 0.00000 0.00598 0.00520 2.03320 A19 2.23659 0.00178 0.00000 -0.00098 -0.00109 2.23551 A20 2.02171 -0.00054 0.00000 0.00124 0.00130 2.02301 A21 2.02257 -0.00105 0.00000 -0.00032 -0.00027 2.02231 A22 2.13040 -0.00072 0.00000 -0.00663 -0.00682 2.12358 A23 2.08765 0.00028 0.00000 0.00481 0.00523 2.09288 A24 2.05699 0.00051 0.00000 0.00412 0.00378 2.06077 A25 0.80198 0.00119 0.00000 0.00137 0.00106 0.80304 A26 2.32076 -0.00222 0.00000 -0.03195 -0.03181 2.28894 A27 1.68522 0.00019 0.00000 0.00980 0.00988 1.69510 A28 0.80198 0.00119 0.00000 0.00137 0.00106 0.80304 A29 1.68522 0.00019 0.00000 0.00980 0.00988 1.69510 A30 2.32076 -0.00222 0.00000 -0.03195 -0.03181 2.28894 D1 -2.84707 -0.00561 0.00000 -0.02698 -0.02737 -2.87444 D2 0.21779 -0.00251 0.00000 -0.02788 -0.02810 0.18969 D3 0.15473 -0.00504 0.00000 -0.00693 -0.00688 0.14784 D4 -3.06361 -0.00194 0.00000 -0.00783 -0.00761 -3.07122 D5 -1.49669 0.00579 0.00000 -0.02789 -0.02769 -1.52438 D6 2.83414 0.00568 0.00000 0.03877 0.03908 2.87322 D7 -0.13902 0.00413 0.00000 -0.00419 -0.00427 -0.14329 D8 1.72161 0.00271 0.00000 -0.02693 -0.02690 1.69471 D9 -0.23075 0.00260 0.00000 0.03972 0.03987 -0.19088 D10 3.07928 0.00105 0.00000 -0.00323 -0.00349 3.07579 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.97233 -0.00131 0.00000 -0.01339 -0.01338 -0.98571 D13 1.23720 -0.00003 0.00000 -0.03490 -0.03434 1.20286 D14 -1.23720 0.00003 0.00000 0.03490 0.03434 -1.20286 D15 0.93206 -0.00128 0.00000 0.02151 0.02096 0.95303 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.97233 0.00131 0.00000 0.01339 0.01338 0.98571 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.93206 0.00128 0.00000 -0.02151 -0.02096 -0.95303 D20 1.49669 -0.00579 0.00000 0.02789 0.02769 1.52438 D21 -1.72161 -0.00271 0.00000 0.02693 0.02690 -1.69471 D22 0.13902 -0.00413 0.00000 0.00419 0.00427 0.14329 D23 -3.07928 -0.00105 0.00000 0.00323 0.00349 -3.07579 D24 -2.83414 -0.00568 0.00000 -0.03877 -0.03908 -2.87322 D25 0.23075 -0.00260 0.00000 -0.03972 -0.03987 0.19088 D26 -0.15473 0.00504 0.00000 0.00693 0.00688 -0.14784 D27 2.84707 0.00561 0.00000 0.02698 0.02737 2.87444 D28 3.06361 0.00194 0.00000 0.00783 0.00761 3.07122 D29 -0.21779 0.00251 0.00000 0.02788 0.02810 -0.18969 D30 1.29371 -0.00236 0.00000 0.02120 0.02096 1.31467 D31 -1.92462 0.00074 0.00000 0.02031 0.02023 -1.90439 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.88631 0.00210 0.00000 0.02235 0.02230 0.90861 D34 -1.53231 0.00361 0.00000 0.03897 0.03856 -1.49375 D35 1.53231 -0.00361 0.00000 -0.03897 -0.03856 1.49375 D36 -0.72297 -0.00151 0.00000 -0.01662 -0.01627 -0.73923 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.88631 -0.00210 0.00000 -0.02235 -0.02230 -0.90861 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.72297 0.00151 0.00000 0.01662 0.01627 0.73923 D41 -1.29371 0.00236 0.00000 -0.02120 -0.02096 -1.31467 D42 1.92462 -0.00074 0.00000 -0.02031 -0.02023 1.90439 Item Value Threshold Converged? Maximum Force 0.027401 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 0.109235 0.001800 NO RMS Displacement 0.042203 0.001200 NO Predicted change in Energy= 5.407645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339711 -0.205260 0.561409 2 6 0 0.340403 0.472711 1.765338 3 6 0 1.367116 1.199441 2.332223 4 6 0 1.177822 -2.451470 2.979293 5 6 0 2.204536 -1.724739 3.546178 6 6 0 2.205228 -1.046768 4.750107 7 1 0 -0.587072 -0.520467 0.126346 8 1 0 -0.597985 0.490043 2.296025 9 1 0 3.142923 -1.742071 3.015491 10 1 0 1.312750 -0.917360 5.320853 11 1 0 3.132011 -0.731561 5.185170 12 1 0 1.232189 -0.334668 -0.009337 13 1 0 1.174187 1.875279 3.141095 14 1 0 2.361415 1.209052 1.926729 15 1 0 0.183523 -2.461080 3.384787 16 1 0 1.370752 -3.127307 2.170421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381699 0.000000 3 C 2.482848 1.379724 0.000000 4 C 3.405004 3.275025 3.712639 0.000000 5 C 3.833437 3.387502 3.275025 1.379724 0.000000 6 C 4.661919 3.833437 3.405004 2.482848 1.381699 7 H 1.071243 2.129063 3.412160 3.870779 4.575872 8 H 2.090840 1.078193 2.089540 3.503262 3.784477 9 H 4.030175 3.784477 3.503262 2.089540 1.078193 10 H 4.909807 3.939472 3.662747 2.802606 2.143972 11 H 5.427071 4.575872 3.870779 3.412160 2.129063 12 H 1.067246 2.143972 2.802606 3.662747 3.939472 13 H 3.417569 2.134268 1.071565 4.329774 3.766410 14 H 2.819870 2.157021 1.073847 3.988509 3.354751 15 H 3.617262 3.354751 3.988509 1.073847 2.157021 16 H 3.491464 3.766410 4.329774 1.071565 2.134268 6 7 8 9 10 6 C 0.000000 7 H 5.427071 0.000000 8 H 4.030175 2.393482 0.000000 9 H 2.090840 4.873638 4.415242 0.000000 10 H 1.067246 5.545246 3.844642 3.056858 0.000000 11 H 1.071243 6.282344 4.873638 2.393482 1.833751 12 H 4.909807 1.833751 3.056858 3.844642 5.362551 13 H 3.491464 4.234424 2.402835 4.120306 3.545332 14 H 3.617262 3.863443 3.067801 3.241186 4.140218 15 H 2.819870 3.870044 3.241186 3.067801 2.721503 16 H 3.417569 3.847978 4.120306 2.402835 3.848695 11 12 13 14 15 11 H 0.000000 12 H 5.545246 0.000000 13 H 3.847978 3.848695 0.000000 14 H 3.870044 2.721503 1.824296 0.000000 15 H 3.863443 4.140218 4.454751 4.509880 0.000000 16 H 4.234424 3.545332 5.099677 4.454751 1.824296 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932758 0.420754 -2.094349 2 6 0 -0.932067 1.098725 -0.890420 3 6 0 0.094647 1.825456 -0.323535 4 6 0 -0.094647 -1.825456 0.323535 5 6 0 0.932067 -1.098725 0.890420 6 6 0 0.932758 -0.420754 2.094349 7 1 0 -1.859542 0.105547 -2.529412 8 1 0 -1.870454 1.116057 -0.359733 9 1 0 1.870454 -1.116057 0.359733 10 1 0 0.040280 -0.291346 2.665095 11 1 0 1.859542 -0.105547 2.529412 12 1 0 -0.040280 0.291346 -2.665095 13 1 0 -0.098282 2.501293 0.485337 14 1 0 1.088946 1.835066 -0.729029 15 1 0 -1.088946 -1.835066 0.729029 16 1 0 0.098282 -2.501293 -0.485337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6950548 1.9503995 1.5210087 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 205.0880768599 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.508852881 A.U. after 10 cycles Convg = 0.9077D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008195217 -0.009879546 0.029962701 2 6 -0.002994176 0.013017554 -0.004375764 3 6 0.003319509 -0.011675846 0.008758254 4 6 -0.003319509 0.011675846 -0.008758254 5 6 0.002994176 -0.013017554 0.004375764 6 6 -0.008195217 0.009879546 -0.029962701 7 1 0.001505992 -0.006246039 0.001739586 8 1 -0.000484040 0.003765685 -0.003003668 9 1 0.000484040 -0.003765685 0.003003668 10 1 -0.002464053 -0.002895692 0.004021205 11 1 -0.001505992 0.006246039 -0.001739586 12 1 0.002464053 0.002895692 -0.004021205 13 1 -0.000017591 -0.002741848 0.001442562 14 1 -0.002516580 0.001094241 -0.003040178 15 1 0.002516580 -0.001094241 0.003040178 16 1 0.000017591 0.002741848 -0.001442562 ------------------------------------------------------------------- Cartesian Forces: Max 0.029962701 RMS 0.008187628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025974472 RMS 0.003533138 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 --- -0.00592 0.00448 0.01195 0.01555 0.02192 Eigenvalues --- 0.02267 0.02356 0.02430 0.02943 0.03403 Eigenvalues --- 0.03501 0.03546 0.03813 0.04456 0.06033 Eigenvalues --- 0.06163 0.08877 0.09643 0.10225 0.11110 Eigenvalues --- 0.11554 0.11702 0.13771 0.14056 0.15954 Eigenvalues --- 0.15974 0.17146 0.22066 0.34287 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34664 0.38678 0.46556 0.46827 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00221 -0.00048 -0.01041 0.00210 -0.00217 R6 R7 R8 R9 R10 1 0.37158 0.00267 0.00056 0.00210 0.00056 R11 R12 R13 R14 R15 1 0.00267 0.00221 -0.00217 -0.01041 -0.00048 R16 A1 A2 A3 A4 1 0.82969 -0.01501 -0.00160 0.01810 -0.01227 A5 A6 A7 A8 A9 1 0.00697 0.00370 0.05525 -0.01733 0.01720 A10 A11 A12 A13 A14 1 -0.14703 0.04649 0.00572 0.05525 0.04649 A15 A16 A17 A18 A19 1 -0.14703 0.01720 -0.01733 0.00572 -0.01227 A20 A21 A22 A23 A24 1 0.00370 0.00697 -0.00160 -0.01501 0.01810 A25 A26 A27 A28 A29 1 -0.02573 -0.04537 0.03630 -0.02573 0.03630 A30 D1 D2 D3 D4 1 -0.04537 0.02471 -0.00115 0.04077 0.01491 D5 D6 D7 D8 D9 1 -0.13936 0.00964 -0.04560 -0.11361 0.03539 D10 D11 D12 D13 D14 1 -0.01985 0.00000 -0.01919 -0.05599 0.05599 D15 D16 D17 D18 D19 1 0.03679 0.00000 0.01919 0.00000 -0.03679 D20 D21 D22 D23 D24 1 0.13936 0.11361 0.04560 0.01985 -0.00964 D25 D26 D27 D28 D29 1 -0.03539 -0.04077 -0.02471 -0.01491 0.00115 D30 D31 D32 D33 D34 1 0.07896 0.05310 0.00000 0.02803 -0.00387 D35 D36 D37 D38 D39 1 0.00387 0.03189 0.00000 -0.02803 0.00000 D40 D41 D42 1 -0.03189 -0.07896 -0.05310 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03875 0.00221 -0.02814 -0.00592 2 R2 -0.00035 -0.00048 0.00000 0.00448 3 R3 -0.00125 -0.01041 0.00000 0.01195 4 R4 -0.03705 0.00210 0.01164 0.01555 5 R5 -0.00138 -0.00217 0.00058 0.02192 6 R6 0.67689 0.37158 0.00000 0.02267 7 R7 -0.00408 0.00267 0.00000 0.02356 8 R8 -0.00335 0.00056 -0.00193 0.02430 9 R9 -0.03705 0.00210 -0.00776 0.02943 10 R10 -0.00335 0.00056 0.00000 0.03403 11 R11 -0.00408 0.00267 0.00000 0.03501 12 R12 0.03875 0.00221 0.00335 0.03546 13 R13 -0.00138 -0.00217 0.00505 0.03813 14 R14 -0.00125 -0.01041 0.00000 0.04456 15 R15 -0.00035 -0.00048 -0.00248 0.06033 16 R16 -0.59425 0.82969 0.00000 0.06163 17 A1 0.00588 -0.01501 0.00000 0.08877 18 A2 -0.00166 -0.00160 -0.00280 0.09643 19 A3 -0.00919 0.01810 0.00000 0.10225 20 A4 0.01934 -0.01227 -0.00344 0.11110 21 A5 -0.01595 0.00697 0.00000 0.11554 22 A6 -0.00355 0.00370 0.00262 0.11702 23 A7 -0.10600 0.05525 0.00161 0.13771 24 A8 -0.01005 -0.01733 0.00000 0.14056 25 A9 0.00203 0.01720 0.00000 0.15954 26 A10 0.02951 -0.14703 -0.00027 0.15974 27 A11 -0.00823 0.04649 0.00000 0.17146 28 A12 0.01804 0.00572 0.00168 0.22066 29 A13 -0.10600 0.05525 -0.00066 0.34287 30 A14 -0.00823 0.04649 -0.00039 0.34431 31 A15 0.02951 -0.14703 0.00000 0.34435 32 A16 0.00203 0.01720 0.00000 0.34435 33 A17 -0.01005 -0.01733 0.00000 0.34440 34 A18 0.01804 0.00572 0.00000 0.34440 35 A19 0.01934 -0.01227 -0.00133 0.34485 36 A20 -0.00355 0.00370 0.00000 0.34599 37 A21 -0.01595 0.00697 -0.00303 0.34664 38 A22 -0.00166 -0.00160 0.00407 0.38678 39 A23 0.00588 -0.01501 -0.00075 0.46556 40 A24 -0.00919 0.01810 0.00186 0.46827 41 A25 0.08041 -0.02573 0.00000 0.49094 42 A26 -0.03120 -0.04537 0.00000 0.49094 43 A27 0.00022 0.03630 0.000001000.00000 44 A28 0.08041 -0.02573 0.000001000.00000 45 A29 0.00022 0.03630 0.000001000.00000 46 A30 -0.03120 -0.04537 0.000001000.00000 47 D1 0.05235 0.02471 0.000001000.00000 48 D2 0.04934 -0.00115 0.000001000.00000 49 D3 0.00212 0.04077 0.000001000.00000 50 D4 -0.00089 0.01491 0.000001000.00000 51 D5 0.07734 -0.13936 0.000001000.00000 52 D6 0.08397 0.00964 0.000001000.00000 53 D7 -0.01559 -0.04560 0.000001000.00000 54 D8 0.08082 -0.11361 0.000001000.00000 55 D9 0.08745 0.03539 0.000001000.00000 56 D10 -0.01212 -0.01985 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03042 -0.01919 0.000001000.00000 59 D13 0.06282 -0.05599 0.000001000.00000 60 D14 -0.06282 0.05599 0.000001000.00000 61 D15 -0.03241 0.03679 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03042 0.01919 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03241 -0.03679 0.000001000.00000 66 D20 -0.07734 0.13936 0.000001000.00000 67 D21 -0.08082 0.11361 0.000001000.00000 68 D22 0.01559 0.04560 0.000001000.00000 69 D23 0.01212 0.01985 0.000001000.00000 70 D24 -0.08397 -0.00964 0.000001000.00000 71 D25 -0.08745 -0.03539 0.000001000.00000 72 D26 -0.00212 -0.04077 0.000001000.00000 73 D27 -0.05235 -0.02471 0.000001000.00000 74 D28 0.00089 -0.01491 0.000001000.00000 75 D29 -0.04934 0.00115 0.000001000.00000 76 D30 0.09181 0.07896 0.000001000.00000 77 D31 0.08880 0.05310 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05053 0.02803 0.000001000.00000 80 D34 0.10201 -0.00387 0.000001000.00000 81 D35 -0.10201 0.00387 0.000001000.00000 82 D36 -0.05149 0.03189 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05053 -0.02803 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05149 -0.03189 0.000001000.00000 87 D41 -0.09181 -0.07896 0.000001000.00000 88 D42 -0.08880 -0.05310 0.000001000.00000 RFO step: Lambda0=2.533235463D-02 Lambda=-8.55726182D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.04300906 RMS(Int)= 0.00062853 Iteration 2 RMS(Cart)= 0.00064844 RMS(Int)= 0.00022426 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00022426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 0.00122 0.00000 0.00022 -0.00004 2.61099 R2 2.02436 -0.00017 0.00000 -0.00065 -0.00065 2.02370 R3 2.01680 0.00386 0.00000 0.00277 0.00277 2.01957 R4 2.60730 -0.00076 0.00000 -0.00138 -0.00168 2.60562 R5 2.03749 -0.00100 0.00000 -0.00085 -0.00085 2.03664 R6 7.01587 -0.00716 0.00000 0.14602 0.14625 7.16212 R7 2.02496 -0.00064 0.00000 -0.00088 -0.00088 2.02408 R8 2.02928 -0.00117 0.00000 -0.00048 -0.00048 2.02880 R9 2.60730 -0.00076 0.00000 -0.00138 -0.00168 2.60562 R10 2.02928 -0.00117 0.00000 -0.00048 -0.00048 2.02880 R11 2.02496 -0.00064 0.00000 -0.00088 -0.00088 2.02408 R12 2.61103 0.00122 0.00000 0.00022 -0.00004 2.61099 R13 2.03749 -0.00100 0.00000 -0.00085 -0.00085 2.03664 R14 2.01680 0.00386 0.00000 0.00277 0.00277 2.01957 R15 2.02436 -0.00017 0.00000 -0.00065 -0.00065 2.02370 R16 8.80975 -0.02597 0.00000 0.18621 0.18635 8.99610 A1 2.09288 0.00011 0.00000 0.00397 0.00442 2.09730 A2 2.12358 -0.00014 0.00000 -0.00388 -0.00412 2.11946 A3 2.06077 0.00005 0.00000 0.00148 0.00120 2.06197 A4 2.23551 0.00114 0.00000 -0.00241 -0.00249 2.23302 A5 2.02231 -0.00066 0.00000 0.00103 0.00106 2.02337 A6 2.02301 -0.00030 0.00000 0.00187 0.00190 2.02491 A7 1.06524 -0.00185 0.00000 0.01337 0.01307 1.07830 A8 2.10409 0.00077 0.00000 0.00332 0.00362 2.10771 A9 2.13955 -0.00152 0.00000 -0.00432 -0.00464 2.13492 A10 2.07085 0.00130 0.00000 -0.05790 -0.05780 2.01305 A11 1.69292 -0.00065 0.00000 0.01303 0.01320 1.70612 A12 2.03320 0.00082 0.00000 0.00457 0.00411 2.03731 A13 1.06524 -0.00185 0.00000 0.01337 0.01307 1.07830 A14 1.69292 -0.00065 0.00000 0.01303 0.01320 1.70612 A15 2.07085 0.00130 0.00000 -0.05790 -0.05780 2.01305 A16 2.13955 -0.00152 0.00000 -0.00432 -0.00464 2.13492 A17 2.10409 0.00077 0.00000 0.00332 0.00362 2.10771 A18 2.03320 0.00082 0.00000 0.00457 0.00411 2.03731 A19 2.23551 0.00114 0.00000 -0.00241 -0.00249 2.23302 A20 2.02301 -0.00030 0.00000 0.00187 0.00190 2.02491 A21 2.02231 -0.00066 0.00000 0.00103 0.00106 2.02337 A22 2.12358 -0.00014 0.00000 -0.00388 -0.00412 2.11946 A23 2.09288 0.00011 0.00000 0.00397 0.00442 2.09730 A24 2.06077 0.00005 0.00000 0.00148 0.00120 2.06197 A25 0.80304 0.00129 0.00000 0.00344 0.00315 0.80619 A26 2.28894 -0.00195 0.00000 -0.03485 -0.03473 2.25421 A27 1.69510 0.00049 0.00000 0.01518 0.01531 1.71041 A28 0.80304 0.00129 0.00000 0.00344 0.00315 0.80619 A29 1.69510 0.00049 0.00000 0.01518 0.01531 1.71041 A30 2.28894 -0.00195 0.00000 -0.03485 -0.03473 2.25421 D1 -2.87444 -0.00489 0.00000 -0.03286 -0.03323 -2.90766 D2 0.18969 -0.00205 0.00000 -0.02477 -0.02498 0.16471 D3 0.14784 -0.00466 0.00000 -0.01712 -0.01707 0.13077 D4 -3.07122 -0.00182 0.00000 -0.00902 -0.00883 -3.08004 D5 -1.52438 0.00520 0.00000 -0.02321 -0.02302 -1.54740 D6 2.87322 0.00473 0.00000 0.04313 0.04339 2.91660 D7 -0.14329 0.00395 0.00000 0.00774 0.00769 -0.13560 D8 1.69471 0.00238 0.00000 -0.03127 -0.03125 1.66346 D9 -0.19088 0.00190 0.00000 0.03507 0.03516 -0.15572 D10 3.07579 0.00113 0.00000 -0.00032 -0.00053 3.07526 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.98571 -0.00098 0.00000 -0.01555 -0.01546 -1.00116 D13 1.20286 0.00026 0.00000 -0.03112 -0.03070 1.17216 D14 -1.20286 -0.00026 0.00000 0.03112 0.03070 -1.17216 D15 0.95303 -0.00125 0.00000 0.01557 0.01524 0.96827 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.98571 0.00098 0.00000 0.01555 0.01546 1.00116 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.95303 0.00125 0.00000 -0.01557 -0.01524 -0.96827 D20 1.52438 -0.00520 0.00000 0.02321 0.02302 1.54740 D21 -1.69471 -0.00238 0.00000 0.03127 0.03125 -1.66346 D22 0.14329 -0.00395 0.00000 -0.00774 -0.00769 0.13560 D23 -3.07579 -0.00113 0.00000 0.00032 0.00053 -3.07526 D24 -2.87322 -0.00473 0.00000 -0.04313 -0.04339 -2.91660 D25 0.19088 -0.00190 0.00000 -0.03507 -0.03516 0.15572 D26 -0.14784 0.00466 0.00000 0.01712 0.01707 -0.13077 D27 2.87444 0.00489 0.00000 0.03286 0.03323 2.90766 D28 3.07122 0.00182 0.00000 0.00902 0.00883 3.08004 D29 -0.18969 0.00205 0.00000 0.02477 0.02498 -0.16471 D30 1.31467 -0.00222 0.00000 0.01846 0.01823 1.33290 D31 -1.90439 0.00062 0.00000 0.02655 0.02648 -1.87791 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.90861 0.00152 0.00000 0.02501 0.02490 0.93351 D34 -1.49375 0.00297 0.00000 0.04051 0.04008 -1.45367 D35 1.49375 -0.00297 0.00000 -0.04051 -0.04008 1.45367 D36 -0.73923 -0.00144 0.00000 -0.01550 -0.01518 -0.75442 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.90861 -0.00152 0.00000 -0.02501 -0.02490 -0.93351 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.73923 0.00144 0.00000 0.01550 0.01518 0.75442 D41 -1.31467 0.00222 0.00000 -0.01846 -0.01823 -1.33290 D42 1.90439 -0.00062 0.00000 -0.02655 -0.02648 1.87791 Item Value Threshold Converged? Maximum Force 0.025974 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.115460 0.001800 NO RMS Displacement 0.042970 0.001200 NO Predicted change in Energy= 4.825197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327325 -0.168349 0.519661 2 6 0 0.331288 0.502631 1.727471 3 6 0 1.358329 1.231225 2.289188 4 6 0 1.186610 -2.483253 3.022328 5 6 0 2.213650 -1.754659 3.584045 6 6 0 2.217614 -1.083680 4.791855 7 1 0 -0.594732 -0.515266 0.099801 8 1 0 -0.600902 0.504973 2.268347 9 1 0 3.145841 -1.757001 3.043169 10 1 0 1.327533 -0.978459 5.373945 11 1 0 3.139670 -0.736762 5.211715 12 1 0 1.217406 -0.273569 -0.062429 13 1 0 1.179868 1.872790 3.128112 14 1 0 2.345736 1.250265 1.868161 15 1 0 0.199203 -2.502293 3.443355 16 1 0 1.365071 -3.124819 2.183403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381678 0.000000 3 C 2.480524 1.378836 0.000000 4 C 3.515750 3.365075 3.790030 0.000000 5 C 3.932563 3.476422 3.365075 1.378836 0.000000 6 C 4.760532 3.932563 3.515750 2.480524 1.381678 7 H 1.070898 2.131417 3.414395 3.948077 4.643604 8 H 2.091141 1.077744 2.089608 3.562749 3.841706 9 H 4.103162 3.841706 3.562749 2.089608 1.077744 10 H 5.022028 4.059914 3.794651 2.795419 2.142763 11 H 5.499796 4.643604 3.948077 3.414395 2.131417 12 H 1.068711 2.142763 2.795419 3.794651 4.059914 13 H 3.420102 2.135233 1.071097 4.357333 3.799338 14 H 2.811565 2.153311 1.073592 4.076130 3.462842 15 H 3.743221 3.462842 4.076130 1.073592 2.153311 16 H 3.547629 3.799338 4.357333 1.071097 2.135233 6 7 8 9 10 6 C 0.000000 7 H 5.499796 0.000000 8 H 4.103162 2.396564 0.000000 9 H 2.091141 4.919066 4.444655 0.000000 10 H 1.068711 5.632605 3.945145 3.056941 0.000000 11 H 1.070898 6.334547 4.919066 2.396564 1.835369 12 H 5.022028 1.835369 3.056941 3.945145 5.482988 13 H 3.547629 4.245314 2.404426 4.128880 3.632519 14 H 3.743221 3.858827 3.065663 3.326329 4.277204 15 H 2.811565 3.969630 3.326329 3.065663 2.705989 16 H 3.420102 3.871949 4.128880 2.404426 3.845494 11 12 13 14 15 11 H 0.000000 12 H 5.632605 0.000000 13 H 3.871949 3.845494 0.000000 14 H 3.969630 2.705989 1.825997 0.000000 15 H 3.858827 4.277204 4.494712 4.601145 0.000000 16 H 4.245314 3.632519 5.089486 4.494712 1.825997 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945144 0.457666 -2.136097 2 6 0 -0.941181 1.128645 -0.928287 3 6 0 0.085859 1.857239 -0.366570 4 6 0 -0.085859 -1.857239 0.366570 5 6 0 0.941181 -1.128645 0.928287 6 6 0 0.945144 -0.457666 2.136097 7 1 0 -1.867201 0.110748 -2.555957 8 1 0 -1.873372 1.130987 -0.387411 9 1 0 1.873372 -1.130987 0.387411 10 1 0 0.055063 -0.352445 2.718187 11 1 0 1.867201 -0.110748 2.555957 12 1 0 -0.055063 0.352445 -2.718187 13 1 0 -0.092601 2.498805 0.472355 14 1 0 1.073267 1.876279 -0.787597 15 1 0 -1.073267 -1.876279 0.787597 16 1 0 0.092601 -2.498805 -0.472355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6972335 1.8484374 1.4587749 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 203.3393342150 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.504079086 A.U. after 10 cycles Convg = 0.9277D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008868096 -0.009090485 0.028030070 2 6 -0.003551759 0.011059777 -0.003886482 3 6 0.003480902 -0.011813303 0.008141045 4 6 -0.003480902 0.011813303 -0.008141045 5 6 0.003551759 -0.011059777 0.003886482 6 6 -0.008868096 0.009090485 -0.028030070 7 1 0.001422296 -0.005201449 0.001315903 8 1 -0.000562926 0.003270729 -0.002493371 9 1 0.000562926 -0.003270729 0.002493371 10 1 -0.001405995 -0.002413898 0.003533674 11 1 -0.001422296 0.005201449 -0.001315903 12 1 0.001405995 0.002413898 -0.003533674 13 1 -0.000140618 -0.001909863 0.000872456 14 1 -0.002072817 0.001391608 -0.002596822 15 1 0.002072817 -0.001391608 0.002596822 16 1 0.000140618 0.001909863 -0.000872456 ------------------------------------------------------------------- Cartesian Forces: Max 0.028030070 RMS 0.007639501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024384905 RMS 0.003212372 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 --- -0.00614 0.00439 0.01222 0.01575 0.02199 Eigenvalues --- 0.02355 0.02362 0.02449 0.02948 0.03513 Eigenvalues --- 0.03630 0.03651 0.03891 0.04562 0.06004 Eigenvalues --- 0.06204 0.08859 0.09822 0.10259 0.11058 Eigenvalues --- 0.11407 0.11619 0.13678 0.13981 0.15962 Eigenvalues --- 0.15983 0.17136 0.22001 0.34286 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34664 0.38694 0.46838 0.46886 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00034 0.00002 -0.01052 0.00200 -0.00259 R6 R7 R8 R9 R10 1 0.38875 0.00303 0.00044 0.00200 0.00044 R11 R12 R13 R14 R15 1 0.00303 0.00034 -0.00259 -0.01052 0.00002 R16 A1 A2 A3 A4 1 0.81846 -0.01718 0.00124 0.01665 -0.01402 A5 A6 A7 A8 A9 1 0.00845 0.00492 0.05222 -0.01848 0.01752 A10 A11 A12 A13 A14 1 -0.15173 0.06038 0.00433 0.05222 0.06038 A15 A16 A17 A18 A19 1 -0.15173 0.01752 -0.01848 0.00433 -0.01402 A20 A21 A22 A23 A24 1 0.00492 0.00845 0.00124 -0.01718 0.01665 A25 A26 A27 A28 A29 1 -0.02515 -0.05231 0.04749 -0.02515 0.04749 A30 D1 D2 D3 D4 1 -0.05231 0.01295 0.00120 0.02212 0.01037 D5 D6 D7 D8 D9 1 -0.13427 0.02017 -0.02624 -0.12263 0.03181 D10 D11 D12 D13 D14 1 -0.01460 0.00000 -0.02258 -0.05148 0.05148 D15 D16 D17 D18 D19 1 0.02890 0.00000 0.02258 0.00000 -0.02890 D20 D21 D22 D23 D24 1 0.13427 0.12263 0.02624 0.01460 -0.02017 D25 D26 D27 D28 D29 1 -0.03181 -0.02212 -0.01295 -0.01037 -0.00120 D30 D31 D32 D33 D34 1 0.07663 0.06488 0.00000 0.03644 0.00101 D35 D36 D37 D38 D39 1 -0.00101 0.03543 0.00000 -0.03644 0.00000 D40 D41 D42 1 -0.03543 -0.07663 -0.06488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03843 0.00034 -0.02571 -0.00614 2 R2 -0.00038 0.00002 0.00000 0.00439 3 R3 -0.00110 -0.01052 0.00000 0.01222 4 R4 -0.03718 0.00200 0.01083 0.01575 5 R5 -0.00143 -0.00259 0.00052 0.02199 6 R6 0.68470 0.38875 0.00000 0.02355 7 R7 -0.00413 0.00303 0.00000 0.02362 8 R8 -0.00337 0.00044 0.00125 0.02449 9 R9 -0.03718 0.00200 -0.00737 0.02948 10 R10 -0.00337 0.00044 0.00000 0.03513 11 R11 -0.00413 0.00303 0.00000 0.03630 12 R12 0.03843 0.00034 0.00381 0.03651 13 R13 -0.00143 -0.00259 0.00325 0.03891 14 R14 -0.00110 -0.01052 0.00000 0.04562 15 R15 -0.00038 0.00002 -0.00187 0.06004 16 R16 -0.58401 0.81846 0.00000 0.06204 17 A1 0.00881 -0.01718 0.00000 0.08859 18 A2 -0.00327 0.00124 -0.00216 0.09822 19 A3 -0.00976 0.01665 0.00000 0.10259 20 A4 0.01937 -0.01402 -0.00197 0.11058 21 A5 -0.01576 0.00845 0.00000 0.11407 22 A6 -0.00373 0.00492 0.00349 0.11619 23 A7 -0.10687 0.05222 0.00277 0.13678 24 A8 -0.01396 -0.01848 0.00000 0.13981 25 A9 0.00303 0.01752 0.00000 0.15962 26 A10 0.02867 -0.15173 -0.00019 0.15983 27 A11 -0.00877 0.06038 0.00000 0.17136 28 A12 0.01827 0.00433 0.00075 0.22001 29 A13 -0.10687 0.05222 -0.00038 0.34286 30 A14 -0.00877 0.06038 -0.00024 0.34431 31 A15 0.02867 -0.15173 0.00000 0.34435 32 A16 0.00303 0.01752 0.00000 0.34435 33 A17 -0.01396 -0.01848 0.00000 0.34440 34 A18 0.01827 0.00433 0.00000 0.34440 35 A19 0.01937 -0.01402 -0.00098 0.34485 36 A20 -0.00373 0.00492 0.00000 0.34599 37 A21 -0.01576 0.00845 -0.00227 0.34664 38 A22 -0.00327 0.00124 0.00294 0.38694 39 A23 0.00881 -0.01718 -0.00006 0.46838 40 A24 -0.00976 0.01665 -0.00116 0.46886 41 A25 0.08219 -0.02515 0.00000 0.49094 42 A26 -0.03499 -0.05231 0.00000 0.49094 43 A27 0.00186 0.04749 0.000001000.00000 44 A28 0.08219 -0.02515 0.000001000.00000 45 A29 0.00186 0.04749 0.000001000.00000 46 A30 -0.03499 -0.05231 0.000001000.00000 47 D1 0.05067 0.01295 0.000001000.00000 48 D2 0.04814 0.00120 0.000001000.00000 49 D3 0.00132 0.02212 0.000001000.00000 50 D4 -0.00121 0.01037 0.000001000.00000 51 D5 0.07645 -0.13427 0.000001000.00000 52 D6 0.08661 0.02017 0.000001000.00000 53 D7 -0.01501 -0.02624 0.000001000.00000 54 D8 0.07939 -0.12263 0.000001000.00000 55 D9 0.08955 0.03181 0.000001000.00000 56 D10 -0.01206 -0.01460 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02775 -0.02258 0.000001000.00000 59 D13 0.05808 -0.05148 0.000001000.00000 60 D14 -0.05808 0.05148 0.000001000.00000 61 D15 -0.03033 0.02890 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02775 0.02258 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03033 -0.02890 0.000001000.00000 66 D20 -0.07645 0.13427 0.000001000.00000 67 D21 -0.07939 0.12263 0.000001000.00000 68 D22 0.01501 0.02624 0.000001000.00000 69 D23 0.01206 0.01460 0.000001000.00000 70 D24 -0.08661 -0.02017 0.000001000.00000 71 D25 -0.08955 -0.03181 0.000001000.00000 72 D26 -0.00132 -0.02212 0.000001000.00000 73 D27 -0.05067 -0.01295 0.000001000.00000 74 D28 0.00121 -0.01037 0.000001000.00000 75 D29 -0.04814 -0.00120 0.000001000.00000 76 D30 0.09298 0.07663 0.000001000.00000 77 D31 0.09044 0.06488 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05088 0.03644 0.000001000.00000 80 D34 0.10227 0.00101 0.000001000.00000 81 D35 -0.10227 -0.00101 0.000001000.00000 82 D36 -0.05139 0.03543 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05088 -0.03644 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05139 -0.03543 0.000001000.00000 87 D41 -0.09298 -0.07663 0.000001000.00000 88 D42 -0.09044 -0.06488 0.000001000.00000 RFO step: Lambda0=2.282255253D-02 Lambda=-7.46222413D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.04379621 RMS(Int)= 0.00059856 Iteration 2 RMS(Cart)= 0.00063449 RMS(Int)= 0.00018746 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 0.00071 0.00000 -0.00062 -0.00083 2.61016 R2 2.02370 -0.00006 0.00000 -0.00035 -0.00035 2.02336 R3 2.01957 0.00286 0.00000 0.00189 0.00189 2.02147 R4 2.60562 -0.00042 0.00000 -0.00102 -0.00127 2.60435 R5 2.03664 -0.00076 0.00000 -0.00085 -0.00085 2.03579 R6 7.16212 -0.00695 0.00000 0.15149 0.15169 7.31381 R7 2.02408 -0.00044 0.00000 -0.00053 -0.00053 2.02355 R8 2.02880 -0.00086 0.00000 -0.00031 -0.00031 2.02848 R9 2.60562 -0.00042 0.00000 -0.00102 -0.00127 2.60435 R10 2.02880 -0.00086 0.00000 -0.00031 -0.00031 2.02848 R11 2.02408 -0.00044 0.00000 -0.00053 -0.00053 2.02355 R12 2.61099 0.00071 0.00000 -0.00062 -0.00083 2.61016 R13 2.03664 -0.00076 0.00000 -0.00085 -0.00085 2.03579 R14 2.01957 0.00286 0.00000 0.00189 0.00189 2.02147 R15 2.02370 -0.00006 0.00000 -0.00035 -0.00035 2.02336 R16 8.99610 -0.02438 0.00000 0.17828 0.17838 9.17448 A1 2.09730 0.00003 0.00000 0.00312 0.00354 2.10084 A2 2.11946 0.00018 0.00000 -0.00246 -0.00271 2.11675 A3 2.06197 -0.00021 0.00000 0.00032 0.00013 2.06210 A4 2.23302 0.00072 0.00000 -0.00343 -0.00350 2.22951 A5 2.02337 -0.00043 0.00000 0.00181 0.00181 2.02518 A6 2.02491 -0.00015 0.00000 0.00237 0.00238 2.02729 A7 1.07830 -0.00169 0.00000 0.01179 0.01148 1.08978 A8 2.10771 0.00050 0.00000 0.00180 0.00197 2.10968 A9 2.13492 -0.00103 0.00000 -0.00329 -0.00361 2.13130 A10 2.01305 0.00148 0.00000 -0.05711 -0.05694 1.95611 A11 1.70612 -0.00030 0.00000 0.01985 0.02010 1.72622 A12 2.03731 0.00053 0.00000 0.00352 0.00337 2.04068 A13 1.07830 -0.00169 0.00000 0.01179 0.01148 1.08978 A14 1.70612 -0.00030 0.00000 0.01985 0.02010 1.72622 A15 2.01305 0.00148 0.00000 -0.05711 -0.05694 1.95611 A16 2.13492 -0.00103 0.00000 -0.00329 -0.00361 2.13130 A17 2.10771 0.00050 0.00000 0.00180 0.00197 2.10968 A18 2.03731 0.00053 0.00000 0.00352 0.00337 2.04068 A19 2.23302 0.00072 0.00000 -0.00343 -0.00350 2.22951 A20 2.02491 -0.00015 0.00000 0.00237 0.00238 2.02729 A21 2.02337 -0.00043 0.00000 0.00181 0.00181 2.02518 A22 2.11946 0.00018 0.00000 -0.00246 -0.00271 2.11675 A23 2.09730 0.00003 0.00000 0.00312 0.00354 2.10084 A24 2.06197 -0.00021 0.00000 0.00032 0.00013 2.06210 A25 0.80619 0.00126 0.00000 0.00399 0.00371 0.80990 A26 2.25421 -0.00165 0.00000 -0.03650 -0.03637 2.21784 A27 1.71041 0.00059 0.00000 0.01984 0.02004 1.73045 A28 0.80619 0.00126 0.00000 0.00399 0.00371 0.80990 A29 1.71041 0.00059 0.00000 0.01984 0.02004 1.73045 A30 2.25421 -0.00165 0.00000 -0.03650 -0.03637 2.21784 D1 -2.90766 -0.00413 0.00000 -0.03484 -0.03515 -2.94282 D2 0.16471 -0.00167 0.00000 -0.02105 -0.02123 0.14347 D3 0.13077 -0.00410 0.00000 -0.02354 -0.02351 0.10726 D4 -3.08004 -0.00164 0.00000 -0.00976 -0.00959 -3.08963 D5 -1.54740 0.00457 0.00000 -0.02145 -0.02129 -1.56870 D6 2.91660 0.00377 0.00000 0.04396 0.04416 2.96076 D7 -0.13560 0.00361 0.00000 0.01600 0.01598 -0.11962 D8 1.66346 0.00212 0.00000 -0.03522 -0.03521 1.62825 D9 -0.15572 0.00131 0.00000 0.03018 0.03024 -0.12547 D10 3.07526 0.00116 0.00000 0.00222 0.00207 3.07733 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00116 -0.00071 0.00000 -0.01685 -0.01668 -1.01784 D13 1.17216 0.00046 0.00000 -0.02736 -0.02709 1.14507 D14 -1.17216 -0.00046 0.00000 0.02736 0.02709 -1.14507 D15 0.96827 -0.00117 0.00000 0.01051 0.01041 0.97868 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.00116 0.00071 0.00000 0.01685 0.01668 1.01784 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.96827 0.00117 0.00000 -0.01051 -0.01041 -0.97868 D20 1.54740 -0.00457 0.00000 0.02145 0.02129 1.56870 D21 -1.66346 -0.00212 0.00000 0.03522 0.03521 -1.62825 D22 0.13560 -0.00361 0.00000 -0.01600 -0.01598 0.11962 D23 -3.07526 -0.00116 0.00000 -0.00222 -0.00207 -3.07733 D24 -2.91660 -0.00377 0.00000 -0.04396 -0.04416 -2.96076 D25 0.15572 -0.00131 0.00000 -0.03018 -0.03024 0.12547 D26 -0.13077 0.00410 0.00000 0.02354 0.02351 -0.10726 D27 2.90766 0.00413 0.00000 0.03484 0.03515 2.94282 D28 3.08004 0.00164 0.00000 0.00976 0.00959 3.08963 D29 -0.16471 0.00167 0.00000 0.02105 0.02123 -0.14347 D30 1.33290 -0.00201 0.00000 0.01788 0.01769 1.35059 D31 -1.87791 0.00045 0.00000 0.03167 0.03161 -1.84630 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.93351 0.00106 0.00000 0.02742 0.02728 0.96079 D34 -1.45367 0.00238 0.00000 0.03944 0.03904 -1.41462 D35 1.45367 -0.00238 0.00000 -0.03944 -0.03904 1.41462 D36 -0.75442 -0.00132 0.00000 -0.01202 -0.01176 -0.76618 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.93351 -0.00106 0.00000 -0.02742 -0.02728 -0.96079 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.75442 0.00132 0.00000 0.01202 0.01176 0.76618 D41 -1.33290 0.00201 0.00000 -0.01788 -0.01769 -1.35059 D42 1.87791 -0.00045 0.00000 -0.03167 -0.03161 1.84630 Item Value Threshold Converged? Maximum Force 0.024385 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.121410 0.001800 NO RMS Displacement 0.043787 0.001200 NO Predicted change in Energy= 4.495681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317102 -0.131921 0.479586 2 6 0 0.323429 0.533004 1.690228 3 6 0 1.351353 1.263617 2.246024 4 6 0 1.193586 -2.515645 3.065492 5 6 0 2.221509 -1.785032 3.621288 6 6 0 2.227836 -1.120107 4.831930 7 1 0 -0.598740 -0.511795 0.075411 8 1 0 -0.600891 0.516932 2.243347 9 1 0 3.145830 -1.768960 3.068169 10 1 0 1.342790 -1.042706 5.427741 11 1 0 3.143679 -0.740234 5.236105 12 1 0 1.202149 -0.209322 -0.116225 13 1 0 1.187953 1.870578 3.112943 14 1 0 2.330016 1.297595 1.806355 15 1 0 0.214923 -2.549624 3.505161 16 1 0 1.356986 -3.122607 2.198573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381238 0.000000 3 C 2.477399 1.378162 0.000000 4 C 3.624538 3.455833 3.870302 0.000000 5 C 4.028627 3.564406 3.455833 1.378162 0.000000 6 C 4.854927 4.028627 3.624538 2.477399 1.381238 7 H 1.070714 2.132987 3.415627 4.020999 4.706186 8 H 2.091548 1.077296 2.090167 3.618369 3.894060 9 H 4.169215 3.894060 3.618369 2.090167 1.077296 10 H 5.134765 4.182220 3.929698 2.787836 2.141604 11 H 5.566332 4.706186 4.020999 3.415627 2.132987 12 H 1.069714 2.141604 2.787836 3.929698 4.182220 13 H 3.420958 2.135562 1.070817 4.386484 3.832772 14 H 2.802794 2.150459 1.073427 4.173452 3.578875 15 H 3.874253 3.578875 4.173452 1.073427 2.150459 16 H 3.602843 3.832772 4.386484 1.070817 2.135562 6 7 8 9 10 6 C 0.000000 7 H 5.566332 0.000000 8 H 4.169215 2.399631 0.000000 9 H 2.091548 4.955690 4.465820 0.000000 10 H 1.069714 5.718290 4.043604 3.057119 0.000000 11 H 1.070714 6.378922 4.955690 2.399631 1.836141 12 H 5.134765 1.836141 3.057119 4.043604 5.608018 13 H 3.602843 4.253772 2.405934 4.132980 3.724177 14 H 3.874253 3.853267 3.064410 3.414893 4.423355 15 H 2.802794 4.071607 3.414893 3.064410 2.690576 16 H 3.420958 3.892174 4.132980 2.405934 3.841056 11 12 13 14 15 11 H 0.000000 12 H 5.718290 0.000000 13 H 3.892174 3.841056 0.000000 14 H 4.071607 2.690576 1.827509 0.000000 15 H 3.853267 4.423355 4.542996 4.707511 0.000000 16 H 4.253772 3.724177 5.079030 4.542996 1.827509 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955367 0.494093 -2.176172 2 6 0 -0.949040 1.159018 -0.965530 3 6 0 0.078883 1.889631 -0.409734 4 6 0 -0.078883 -1.889631 0.409734 5 6 0 0.949040 -1.159018 0.965530 6 6 0 0.955367 -0.494093 2.176172 7 1 0 -1.871209 0.114220 -2.580347 8 1 0 -1.873360 1.142946 -0.412411 9 1 0 1.873360 -1.142946 0.412411 10 1 0 0.070321 -0.416692 2.771983 11 1 0 1.871209 -0.114220 2.580347 12 1 0 -0.070321 0.416692 -2.771983 13 1 0 -0.084516 2.496593 0.457185 14 1 0 1.057546 1.923610 -0.849403 15 1 0 -1.057546 -1.923610 0.849403 16 1 0 0.084516 -2.496593 -0.457185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6990937 1.7557173 1.4007339 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 201.7027357208 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.499624280 A.U. after 10 cycles Convg = 0.9809D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008750273 -0.008054089 0.025724232 2 6 -0.003478169 0.008857967 -0.003197879 3 6 0.003319175 -0.011495532 0.007500299 4 6 -0.003319175 0.011495532 -0.007500299 5 6 0.003478169 -0.008857967 0.003197879 6 6 -0.008750273 0.008054089 -0.025724232 7 1 0.001343731 -0.004257422 0.000950428 8 1 -0.000637781 0.002862897 -0.002050389 9 1 0.000637781 -0.002862897 0.002050389 10 1 -0.000756757 -0.001865855 0.003057981 11 1 -0.001343731 0.004257422 -0.000950428 12 1 0.000756757 0.001865855 -0.003057981 13 1 -0.000185825 -0.001157998 0.000389042 14 1 -0.001724810 0.001485596 -0.002137959 15 1 0.001724810 -0.001485596 0.002137959 16 1 0.000185825 0.001157998 -0.000389042 ------------------------------------------------------------------- Cartesian Forces: Max 0.025724232 RMS 0.006957324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022640746 RMS 0.002907702 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 --- -0.00612 0.00431 0.01246 0.01585 0.02204 Eigenvalues --- 0.02355 0.02451 0.02467 0.02965 0.03588 Eigenvalues --- 0.03737 0.03777 0.03965 0.04619 0.05976 Eigenvalues --- 0.06287 0.08852 0.10015 0.10293 0.10929 Eigenvalues --- 0.11269 0.11620 0.13571 0.13896 0.15975 Eigenvalues --- 0.15996 0.17118 0.21943 0.34286 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34663 0.38706 0.46912 0.47110 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00121 0.00035 -0.00988 0.00186 -0.00278 R6 R7 R8 R9 R10 1 0.40292 0.00319 0.00018 0.00186 0.00018 R11 R12 R13 R14 R15 1 0.00319 -0.00121 -0.00278 -0.00988 0.00035 R16 A1 A2 A3 A4 1 0.80398 -0.01840 0.00344 0.01533 -0.01480 A5 A6 A7 A8 A9 1 0.00952 0.00520 0.04711 -0.01893 0.01717 A10 A11 A12 A13 A14 1 -0.15376 0.07476 0.00359 0.04711 0.07476 A15 A16 A17 A18 A19 1 -0.15376 0.01717 -0.01893 0.00359 -0.01480 A20 A21 A22 A23 A24 1 0.00520 0.00952 0.00344 -0.01840 0.01533 A25 A26 A27 A28 A29 1 -0.02626 -0.05882 0.05792 -0.02626 0.05792 A30 D1 D2 D3 D4 1 -0.05882 0.00387 0.00227 0.00935 0.00775 D5 D6 D7 D8 D9 1 -0.13233 0.02606 -0.01078 -0.13084 0.02754 D10 D11 D12 D13 D14 1 -0.00929 0.00000 -0.02561 -0.04795 0.04795 D15 D16 D17 D18 D19 1 0.02235 0.00000 0.02561 0.00000 -0.02235 D20 D21 D22 D23 D24 1 0.13233 0.13084 0.01078 0.00929 -0.02606 D25 D26 D27 D28 D29 1 -0.02754 -0.00935 -0.00387 -0.00775 -0.00227 D30 D31 D32 D33 D34 1 0.07742 0.07581 0.00000 0.04343 0.00573 D35 D36 D37 D38 D39 1 -0.00573 0.03771 0.00000 -0.04343 0.00000 D40 D41 D42 1 -0.03771 -0.07742 -0.07581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03802 -0.00121 -0.02342 -0.00612 2 R2 -0.00038 0.00035 0.00000 0.00431 3 R3 -0.00098 -0.00988 0.00000 0.01246 4 R4 -0.03734 0.00186 0.00979 0.01585 5 R5 -0.00146 -0.00278 0.00049 0.02204 6 R6 0.69193 0.40292 0.00000 0.02355 7 R7 -0.00413 0.00319 0.00000 0.02451 8 R8 -0.00336 0.00018 0.00066 0.02467 9 R9 -0.03734 0.00186 -0.00659 0.02965 10 R10 -0.00336 0.00018 0.00000 0.03588 11 R11 -0.00413 0.00319 0.00363 0.03737 12 R12 0.03802 -0.00121 0.00000 0.03777 13 R13 -0.00146 -0.00278 0.00175 0.03965 14 R14 -0.00098 -0.00988 0.00000 0.04619 15 R15 -0.00038 0.00035 -0.00168 0.05976 16 R16 -0.57448 0.80398 0.00000 0.06287 17 A1 0.01170 -0.01840 0.00000 0.08852 18 A2 -0.00508 0.00344 -0.00146 0.10015 19 A3 -0.01032 0.01533 0.00000 0.10293 20 A4 0.01925 -0.01480 -0.00039 0.10929 21 A5 -0.01535 0.00952 0.00000 0.11269 22 A6 -0.00396 0.00520 0.00364 0.11620 23 A7 -0.10756 0.04711 0.00345 0.13571 24 A8 -0.01775 -0.01893 0.00000 0.13896 25 A9 0.00458 0.01717 0.00000 0.15975 26 A10 0.02781 -0.15376 -0.00010 0.15996 27 A11 -0.00911 0.07476 0.00000 0.17118 28 A12 0.01828 0.00359 0.00031 0.21943 29 A13 -0.10756 0.04711 -0.00021 0.34286 30 A14 -0.00911 0.07476 -0.00015 0.34431 31 A15 0.02781 -0.15376 0.00000 0.34435 32 A16 0.00458 0.01717 0.00000 0.34435 33 A17 -0.01775 -0.01893 0.00000 0.34440 34 A18 0.01828 0.00359 0.00000 0.34440 35 A19 0.01925 -0.01480 -0.00076 0.34485 36 A20 -0.00396 0.00520 0.00000 0.34599 37 A21 -0.01535 0.00952 -0.00169 0.34663 38 A22 -0.00508 0.00344 0.00225 0.38706 39 A23 0.01170 -0.01840 0.00041 0.46912 40 A24 -0.01032 0.01533 -0.00040 0.47110 41 A25 0.08392 -0.02626 0.00000 0.49094 42 A26 -0.03871 -0.05882 0.00000 0.49094 43 A27 0.00397 0.05792 0.000001000.00000 44 A28 0.08392 -0.02626 0.000001000.00000 45 A29 0.00397 0.05792 0.000001000.00000 46 A30 -0.03871 -0.05882 0.000001000.00000 47 D1 0.04892 0.00387 0.000001000.00000 48 D2 0.04719 0.00227 0.000001000.00000 49 D3 0.00009 0.00935 0.000001000.00000 50 D4 -0.00164 0.00775 0.000001000.00000 51 D5 0.07581 -0.13233 0.000001000.00000 52 D6 0.08892 0.02606 0.000001000.00000 53 D7 -0.01391 -0.01078 0.000001000.00000 54 D8 0.07785 -0.13084 0.000001000.00000 55 D9 0.09096 0.02754 0.000001000.00000 56 D10 -0.01187 -0.00929 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02475 -0.02561 0.000001000.00000 59 D13 0.05364 -0.04795 0.000001000.00000 60 D14 -0.05364 0.04795 0.000001000.00000 61 D15 -0.02888 0.02235 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02475 0.02561 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02888 -0.02235 0.000001000.00000 66 D20 -0.07581 0.13233 0.000001000.00000 67 D21 -0.07785 0.13084 0.000001000.00000 68 D22 0.01391 0.01078 0.000001000.00000 69 D23 0.01187 0.00929 0.000001000.00000 70 D24 -0.08892 -0.02606 0.000001000.00000 71 D25 -0.09096 -0.02754 0.000001000.00000 72 D26 -0.00009 -0.00935 0.000001000.00000 73 D27 -0.04892 -0.00387 0.000001000.00000 74 D28 0.00164 -0.00775 0.000001000.00000 75 D29 -0.04719 -0.00227 0.000001000.00000 76 D30 0.09391 0.07742 0.000001000.00000 77 D31 0.09218 0.07581 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05093 0.04343 0.000001000.00000 80 D34 0.10199 0.00573 0.000001000.00000 81 D35 -0.10199 -0.00573 0.000001000.00000 82 D36 -0.05106 0.03771 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05093 -0.04343 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05106 -0.03771 0.000001000.00000 87 D41 -0.09391 -0.07742 0.000001000.00000 88 D42 -0.09218 -0.07581 0.000001000.00000 RFO step: Lambda0=2.056005762D-02 Lambda=-6.22480476D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.04438087 RMS(Int)= 0.00058557 Iteration 2 RMS(Cart)= 0.00062285 RMS(Int)= 0.00016668 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00043 0.00000 -0.00126 -0.00144 2.60872 R2 2.02336 0.00000 0.00000 -0.00015 -0.00015 2.02321 R3 2.02147 0.00219 0.00000 0.00152 0.00152 2.02298 R4 2.60435 -0.00015 0.00000 -0.00080 -0.00100 2.60335 R5 2.03579 -0.00055 0.00000 -0.00078 -0.00078 2.03501 R6 7.31381 -0.00679 0.00000 0.15585 0.15602 7.46983 R7 2.02355 -0.00031 0.00000 -0.00030 -0.00030 2.02325 R8 2.02848 -0.00065 0.00000 -0.00027 -0.00027 2.02822 R9 2.60435 -0.00015 0.00000 -0.00080 -0.00100 2.60335 R10 2.02848 -0.00065 0.00000 -0.00027 -0.00027 2.02822 R11 2.02355 -0.00031 0.00000 -0.00030 -0.00030 2.02325 R12 2.61016 0.00043 0.00000 -0.00126 -0.00144 2.60872 R13 2.03579 -0.00055 0.00000 -0.00078 -0.00078 2.03501 R14 2.02147 0.00219 0.00000 0.00152 0.00152 2.02298 R15 2.02336 0.00000 0.00000 -0.00015 -0.00015 2.02321 R16 9.17448 -0.02264 0.00000 0.17129 0.17136 9.34585 A1 2.10084 0.00002 0.00000 0.00265 0.00299 2.10383 A2 2.11675 0.00034 0.00000 -0.00142 -0.00166 2.11509 A3 2.06210 -0.00036 0.00000 -0.00053 -0.00064 2.06146 A4 2.22951 0.00050 0.00000 -0.00395 -0.00401 2.22550 A5 2.02518 -0.00031 0.00000 0.00229 0.00227 2.02745 A6 2.02729 -0.00011 0.00000 0.00239 0.00237 2.02966 A7 1.08978 -0.00159 0.00000 0.00927 0.00895 1.09873 A8 2.10968 0.00036 0.00000 0.00085 0.00090 2.11057 A9 2.13130 -0.00068 0.00000 -0.00265 -0.00296 2.12834 A10 1.95611 0.00166 0.00000 -0.05553 -0.05532 1.90080 A11 1.72622 -0.00008 0.00000 0.02645 0.02674 1.75296 A12 2.04068 0.00030 0.00000 0.00285 0.00295 2.04363 A13 1.08978 -0.00159 0.00000 0.00927 0.00895 1.09873 A14 1.72622 -0.00008 0.00000 0.02645 0.02674 1.75296 A15 1.95611 0.00166 0.00000 -0.05553 -0.05532 1.90080 A16 2.13130 -0.00068 0.00000 -0.00265 -0.00296 2.12834 A17 2.10968 0.00036 0.00000 0.00085 0.00090 2.11057 A18 2.04068 0.00030 0.00000 0.00285 0.00295 2.04363 A19 2.22951 0.00050 0.00000 -0.00395 -0.00401 2.22550 A20 2.02729 -0.00011 0.00000 0.00239 0.00237 2.02966 A21 2.02518 -0.00031 0.00000 0.00229 0.00227 2.02745 A22 2.11675 0.00034 0.00000 -0.00142 -0.00166 2.11509 A23 2.10084 0.00002 0.00000 0.00265 0.00299 2.10383 A24 2.06210 -0.00036 0.00000 -0.00053 -0.00064 2.06146 A25 0.80990 0.00114 0.00000 0.00337 0.00310 0.81299 A26 2.21784 -0.00136 0.00000 -0.03794 -0.03778 2.18006 A27 1.73045 0.00060 0.00000 0.02390 0.02412 1.75457 A28 0.80990 0.00114 0.00000 0.00337 0.00310 0.81299 A29 1.73045 0.00060 0.00000 0.02390 0.02412 1.75457 A30 2.21784 -0.00136 0.00000 -0.03794 -0.03778 2.18006 D1 -2.94282 -0.00339 0.00000 -0.03508 -0.03535 -2.97817 D2 0.14347 -0.00138 0.00000 -0.01830 -0.01846 0.12501 D3 0.10726 -0.00343 0.00000 -0.02593 -0.02591 0.08135 D4 -3.08963 -0.00142 0.00000 -0.00916 -0.00901 -3.09865 D5 -1.56870 0.00394 0.00000 -0.02196 -0.02183 -1.59053 D6 2.96076 0.00286 0.00000 0.04243 0.04258 3.00334 D7 -0.11962 0.00314 0.00000 0.02115 0.02115 -0.09847 D8 1.62825 0.00194 0.00000 -0.03875 -0.03874 1.58952 D9 -0.12547 0.00086 0.00000 0.02564 0.02567 -0.09980 D10 3.07733 0.00114 0.00000 0.00435 0.00424 3.08158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01784 -0.00051 0.00000 -0.01795 -0.01774 -1.03558 D13 1.14507 0.00056 0.00000 -0.02452 -0.02441 1.12066 D14 -1.14507 -0.00056 0.00000 0.02452 0.02441 -1.12066 D15 0.97868 -0.00107 0.00000 0.00657 0.00666 0.98534 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01784 0.00051 0.00000 0.01795 0.01774 1.03558 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97868 0.00107 0.00000 -0.00657 -0.00666 -0.98534 D20 1.56870 -0.00394 0.00000 0.02196 0.02183 1.59053 D21 -1.62825 -0.00194 0.00000 0.03875 0.03874 -1.58952 D22 0.11962 -0.00314 0.00000 -0.02115 -0.02115 0.09847 D23 -3.07733 -0.00114 0.00000 -0.00435 -0.00424 -3.08158 D24 -2.96076 -0.00286 0.00000 -0.04243 -0.04258 -3.00334 D25 0.12547 -0.00086 0.00000 -0.02564 -0.02567 0.09980 D26 -0.10726 0.00343 0.00000 0.02593 0.02591 -0.08135 D27 2.94282 0.00339 0.00000 0.03508 0.03535 2.97817 D28 3.08963 0.00142 0.00000 0.00916 0.00901 3.09865 D29 -0.14347 0.00138 0.00000 0.01830 0.01846 -0.12501 D30 1.35059 -0.00172 0.00000 0.01929 0.01913 1.36972 D31 -1.84630 0.00028 0.00000 0.03607 0.03602 -1.81028 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.96079 0.00067 0.00000 0.02872 0.02857 0.98935 D34 -1.41462 0.00188 0.00000 0.03813 0.03779 -1.37684 D35 1.41462 -0.00188 0.00000 -0.03813 -0.03779 1.37684 D36 -0.76618 -0.00121 0.00000 -0.00941 -0.00922 -0.77540 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.96079 -0.00067 0.00000 -0.02872 -0.02857 -0.98935 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.76618 0.00121 0.00000 0.00941 0.00922 0.77540 D41 -1.35059 0.00172 0.00000 -0.01929 -0.01913 -1.36972 D42 1.84630 -0.00028 0.00000 -0.03607 -0.03602 1.81028 Item Value Threshold Converged? Maximum Force 0.022641 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.125274 0.001800 NO RMS Displacement 0.044393 0.001200 NO Predicted change in Energy= 4.274810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308859 -0.095923 0.440985 2 6 0 0.317540 0.562643 1.654217 3 6 0 1.346221 1.296456 2.203036 4 6 0 1.198718 -2.548484 3.108480 5 6 0 2.227399 -1.814671 3.657299 6 6 0 2.236080 -1.156105 4.870531 7 1 0 -0.599218 -0.509590 0.052995 8 1 0 -0.596997 0.524891 2.221556 9 1 0 3.141936 -1.776919 3.089960 10 1 0 1.358632 -1.108999 5.481982 11 1 0 3.144156 -0.742438 5.258521 12 1 0 1.186306 -0.143030 -0.170467 13 1 0 1.198511 1.868994 3.095613 14 1 0 2.313974 1.350675 1.742105 15 1 0 0.230965 -2.602704 3.569411 16 1 0 1.346428 -3.121023 2.215903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380477 0.000000 3 C 2.473796 1.377632 0.000000 4 C 3.731278 3.545485 3.952866 0.000000 5 C 4.120627 3.648495 3.545485 1.377632 0.000000 6 C 4.945609 4.120627 3.731278 2.473796 1.380477 7 H 1.070635 2.134019 3.416023 4.089700 4.762772 8 H 2.091989 1.076883 2.090874 3.668359 3.938543 9 H 4.227191 3.938543 3.668359 2.090874 1.076883 10 H 5.247857 4.304654 4.066676 2.780505 2.140607 11 H 5.627215 4.762772 4.089700 3.416023 2.134019 12 H 1.070517 2.140607 2.780505 4.066676 4.304654 13 H 3.420443 2.135483 1.070660 4.417497 3.865681 14 H 2.793931 2.148131 1.073286 4.279512 3.700659 15 H 4.009621 3.700659 4.279512 1.073286 2.148131 16 H 3.657610 3.865681 4.417497 1.070660 2.135483 6 7 8 9 10 6 C 0.000000 7 H 5.627215 0.000000 8 H 4.227191 2.402667 0.000000 9 H 2.091989 4.982520 4.475721 0.000000 10 H 1.070517 5.802273 4.138172 3.057460 0.000000 11 H 1.070635 6.415961 4.982520 2.402667 1.836409 12 H 5.247857 1.836409 3.057460 4.138172 5.736983 13 H 3.657610 4.259932 2.407164 4.131539 3.819534 14 H 4.009621 3.847124 3.063584 3.504865 4.577047 15 H 2.793931 4.175584 3.504865 3.063584 2.675952 16 H 3.420443 3.909384 4.131539 2.407164 3.836100 11 12 13 14 15 11 H 0.000000 12 H 5.802273 0.000000 13 H 3.909384 3.836100 0.000000 14 H 4.175584 2.675952 1.828906 0.000000 15 H 3.847124 4.577047 4.599643 4.827751 0.000000 16 H 4.259932 3.819534 5.069126 4.599643 1.828906 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963611 0.530091 -2.214773 2 6 0 -0.954929 1.188657 -1.001541 3 6 0 0.073752 1.922470 -0.452722 4 6 0 -0.073752 -1.922470 0.452722 5 6 0 0.954929 -1.188657 1.001541 6 6 0 0.963611 -0.530091 2.214773 7 1 0 -1.871687 0.116424 -2.602763 8 1 0 -1.869467 1.150905 -0.434202 9 1 0 1.869467 -1.150905 0.434202 10 1 0 0.086163 -0.482985 2.826224 11 1 0 1.871687 -0.116424 2.602763 12 1 0 -0.086163 0.482985 -2.826224 13 1 0 -0.073958 2.495009 0.439855 14 1 0 1.041505 1.976689 -0.913653 15 1 0 -1.041505 -1.976689 0.913653 16 1 0 0.073958 -2.495009 -0.439855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7013699 1.6718837 1.3469449 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 200.1851923010 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.495382975 A.U. after 11 cycles Convg = 0.1863D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008206194 -0.006957680 0.023149102 2 6 -0.003063635 0.006619887 -0.002394330 3 6 0.002978880 -0.010860506 0.006826604 4 6 -0.002978880 0.010860506 -0.006826604 5 6 0.003063635 -0.006619887 0.002394330 6 6 -0.008206194 0.006957680 -0.023149102 7 1 0.001245826 -0.003396345 0.000637660 8 1 -0.000710217 0.002510040 -0.001680918 9 1 0.000710217 -0.002510040 0.001680918 10 1 -0.000321820 -0.001342647 0.002561603 11 1 -0.001245826 0.003396345 -0.000637660 12 1 0.000321820 0.001342647 -0.002561603 13 1 -0.000188306 -0.000489900 -0.000004519 14 1 -0.001408477 0.001437700 -0.001678302 15 1 0.001408477 -0.001437700 0.001678302 16 1 0.000188306 0.000489900 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149102 RMS 0.006200589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020775819 RMS 0.002614240 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 --- -0.00611 0.00424 0.01265 0.01594 0.02207 Eigenvalues --- 0.02354 0.02484 0.02530 0.02991 0.03641 Eigenvalues --- 0.03816 0.03924 0.04016 0.04628 0.05947 Eigenvalues --- 0.06398 0.08850 0.10217 0.10298 0.10743 Eigenvalues --- 0.11172 0.11696 0.13469 0.13812 0.15988 Eigenvalues --- 0.16009 0.17093 0.21888 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34663 0.38715 0.46937 0.47336 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00249 0.00055 -0.00936 0.00193 -0.00274 R6 R7 R8 R9 R10 1 0.41530 0.00320 0.00005 0.00193 0.00005 R11 R12 R13 R14 R15 1 0.00320 -0.00249 -0.00274 -0.00936 0.00055 R16 A1 A2 A3 A4 1 0.78674 -0.01901 0.00481 0.01437 -0.01476 A5 A6 A7 A8 A9 1 0.00989 0.00501 0.04001 -0.01910 0.01682 A10 A11 A12 A13 A14 1 -0.15333 0.08947 0.00316 0.04001 0.08947 A15 A16 A17 A18 A19 1 -0.15333 0.01682 -0.01910 0.00316 -0.01476 A20 A21 A22 A23 A24 1 0.00501 0.00989 0.00481 -0.01901 0.01437 A25 A26 A27 A28 A29 1 -0.02895 -0.06472 0.06819 -0.02895 0.06819 A30 D1 D2 D3 D4 1 -0.06472 -0.00218 0.00251 0.00092 0.00561 D5 D6 D7 D8 D9 1 -0.13360 0.02743 0.00038 -0.13839 0.02264 D10 D11 D12 D13 D14 1 -0.00440 0.00000 -0.02794 -0.04532 0.04532 D15 D16 D17 D18 D19 1 0.01738 0.00000 0.02794 0.00000 -0.01738 D20 D21 D22 D23 D24 1 0.13360 0.13839 -0.00038 0.00440 -0.02743 D25 D26 D27 D28 D29 1 -0.02264 -0.00092 0.00218 -0.00561 -0.00251 D30 D31 D32 D33 D34 1 0.08148 0.08617 0.00000 0.05043 0.01032 D35 D36 D37 D38 D39 1 -0.01032 0.04011 0.00000 -0.05043 0.00000 D40 D41 D42 1 -0.04011 -0.08148 -0.08617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03757 -0.00249 -0.02127 -0.00611 2 R2 -0.00035 0.00055 0.00000 0.00424 3 R3 -0.00086 -0.00936 0.00000 0.01265 4 R4 -0.03754 0.00193 0.00852 0.01594 5 R5 -0.00147 -0.00274 0.00054 0.02207 6 R6 0.69839 0.41530 0.00000 0.02354 7 R7 -0.00410 0.00320 0.00026 0.02484 8 R8 -0.00334 0.00005 0.00000 0.02530 9 R9 -0.03754 0.00193 -0.00565 0.02991 10 R10 -0.00334 0.00005 0.00000 0.03641 11 R11 -0.00410 0.00320 0.00311 0.03816 12 R12 0.03757 -0.00249 0.00000 0.03924 13 R13 -0.00147 -0.00274 0.00063 0.04016 14 R14 -0.00086 -0.00936 0.00000 0.04628 15 R15 -0.00035 0.00055 -0.00174 0.05947 16 R16 -0.56578 0.78674 0.00000 0.06398 17 A1 0.01447 -0.01901 0.00000 0.08850 18 A2 -0.00697 0.00481 -0.00074 0.10217 19 A3 -0.01080 0.01437 0.00000 0.10298 20 A4 0.01904 -0.01476 0.00075 0.10743 21 A5 -0.01482 0.00989 0.00000 0.11172 22 A6 -0.00424 0.00501 0.00322 0.11696 23 A7 -0.10815 0.04001 0.00382 0.13469 24 A8 -0.02137 -0.01910 0.00000 0.13812 25 A9 0.00661 0.01682 0.00000 0.15988 26 A10 0.02710 -0.15333 -0.00005 0.16009 27 A11 -0.00928 0.08947 0.00000 0.17093 28 A12 0.01811 0.00316 0.00017 0.21888 29 A13 -0.10815 0.04001 -0.00013 0.34285 30 A14 -0.00928 0.08947 -0.00008 0.34431 31 A15 0.02710 -0.15333 0.00000 0.34435 32 A16 0.00661 0.01682 0.00000 0.34435 33 A17 -0.02137 -0.01910 0.00000 0.34440 34 A18 0.01811 0.00316 0.00000 0.34440 35 A19 0.01904 -0.01476 -0.00057 0.34485 36 A20 -0.00424 0.00501 0.00000 0.34599 37 A21 -0.01482 0.00989 -0.00122 0.34663 38 A22 -0.00697 0.00481 0.00176 0.38715 39 A23 0.01447 -0.01901 0.00011 0.46937 40 A24 -0.01080 0.01437 -0.00002 0.47336 41 A25 0.08557 -0.02895 0.00000 0.49094 42 A26 -0.04231 -0.06472 0.00000 0.49094 43 A27 0.00645 0.06819 0.000001000.00000 44 A28 0.08557 -0.02895 0.000001000.00000 45 A29 0.00645 0.06819 0.000001000.00000 46 A30 -0.04231 -0.06472 0.000001000.00000 47 D1 0.04722 -0.00218 0.000001000.00000 48 D2 0.04645 0.00251 0.000001000.00000 49 D3 -0.00130 0.00092 0.000001000.00000 50 D4 -0.00207 0.00561 0.000001000.00000 51 D5 0.07533 -0.13360 0.000001000.00000 52 D6 0.09075 0.02743 0.000001000.00000 53 D7 -0.01250 0.00038 0.000001000.00000 54 D8 0.07630 -0.13839 0.000001000.00000 55 D9 0.09172 0.02264 0.000001000.00000 56 D10 -0.01152 -0.00440 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.02152 -0.02794 0.000001000.00000 59 D13 0.04950 -0.04532 0.000001000.00000 60 D14 -0.04950 0.04532 0.000001000.00000 61 D15 -0.02799 0.01738 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.02152 0.02794 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02799 -0.01738 0.000001000.00000 66 D20 -0.07533 0.13360 0.000001000.00000 67 D21 -0.07630 0.13839 0.000001000.00000 68 D22 0.01250 -0.00038 0.000001000.00000 69 D23 0.01152 0.00440 0.000001000.00000 70 D24 -0.09075 -0.02743 0.000001000.00000 71 D25 -0.09172 -0.02264 0.000001000.00000 72 D26 0.00130 -0.00092 0.000001000.00000 73 D27 -0.04722 0.00218 0.000001000.00000 74 D28 0.00207 -0.00561 0.000001000.00000 75 D29 -0.04645 -0.00251 0.000001000.00000 76 D30 0.09484 0.08148 0.000001000.00000 77 D31 0.09407 0.08617 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05069 0.05043 0.000001000.00000 80 D34 0.10126 0.01032 0.000001000.00000 81 D35 -0.10126 -0.01032 0.000001000.00000 82 D36 -0.05058 0.04011 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05069 -0.05043 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05058 -0.04011 0.000001000.00000 87 D41 -0.09484 -0.08148 0.000001000.00000 88 D42 -0.09407 -0.08617 0.000001000.00000 RFO step: Lambda0=1.843522383D-02 Lambda=-4.90646129D-03. 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)= 0.04502744 RMS(Int)= 0.00058583 Iteration 2 RMS(Cart)= 0.00061536 RMS(Int)= 0.00015742 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00015742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60872 0.00028 0.00000 -0.00175 -0.00189 2.60683 R2 2.02321 0.00002 0.00000 -0.00003 -0.00003 2.02318 R3 2.02298 0.00167 0.00000 0.00114 0.00114 2.02412 R4 2.60335 0.00010 0.00000 -0.00056 -0.00072 2.60263 R5 2.03501 -0.00037 0.00000 -0.00066 -0.00066 2.03435 R6 7.46983 -0.00663 0.00000 0.15969 0.15983 7.62967 R7 2.02325 -0.00024 0.00000 -0.00015 -0.00015 2.02310 R8 2.02822 -0.00048 0.00000 -0.00020 -0.00020 2.02802 R9 2.60335 0.00010 0.00000 -0.00056 -0.00072 2.60263 R10 2.02822 -0.00048 0.00000 -0.00020 -0.00020 2.02802 R11 2.02325 -0.00024 0.00000 -0.00015 -0.00015 2.02310 R12 2.60872 0.00028 0.00000 -0.00175 -0.00189 2.60683 R13 2.03501 -0.00037 0.00000 -0.00066 -0.00066 2.03435 R14 2.02298 0.00167 0.00000 0.00114 0.00114 2.02412 R15 2.02321 0.00002 0.00000 -0.00003 -0.00003 2.02318 R16 9.34585 -0.02078 0.00000 0.16577 0.16582 9.51167 A1 2.10383 0.00004 0.00000 0.00229 0.00252 2.10634 A2 2.11509 0.00041 0.00000 -0.00086 -0.00106 2.11403 A3 2.06146 -0.00045 0.00000 -0.00090 -0.00093 2.06052 A4 2.22550 0.00042 0.00000 -0.00406 -0.00412 2.22138 A5 2.02745 -0.00026 0.00000 0.00240 0.00237 2.02981 A6 2.02966 -0.00011 0.00000 0.00219 0.00216 2.03182 A7 1.09873 -0.00152 0.00000 0.00591 0.00560 1.10432 A8 2.11057 0.00030 0.00000 0.00011 0.00001 2.11059 A9 2.12834 -0.00041 0.00000 -0.00196 -0.00224 2.12610 A10 1.90080 0.00182 0.00000 -0.05332 -0.05306 1.84774 A11 1.75296 0.00004 0.00000 0.03279 0.03308 1.78604 A12 2.04363 0.00009 0.00000 0.00236 0.00264 2.04626 A13 1.09873 -0.00152 0.00000 0.00591 0.00560 1.10432 A14 1.75296 0.00004 0.00000 0.03279 0.03308 1.78604 A15 1.90080 0.00182 0.00000 -0.05332 -0.05306 1.84774 A16 2.12834 -0.00041 0.00000 -0.00196 -0.00224 2.12610 A17 2.11057 0.00030 0.00000 0.00011 0.00001 2.11059 A18 2.04363 0.00009 0.00000 0.00236 0.00264 2.04626 A19 2.22550 0.00042 0.00000 -0.00406 -0.00412 2.22138 A20 2.02966 -0.00011 0.00000 0.00219 0.00216 2.03182 A21 2.02745 -0.00026 0.00000 0.00240 0.00237 2.02981 A22 2.11509 0.00041 0.00000 -0.00086 -0.00106 2.11403 A23 2.10383 0.00004 0.00000 0.00229 0.00252 2.10634 A24 2.06146 -0.00045 0.00000 -0.00090 -0.00093 2.06052 A25 0.81299 0.00096 0.00000 0.00166 0.00139 0.81438 A26 2.18006 -0.00106 0.00000 -0.03891 -0.03870 2.14136 A27 1.75457 0.00055 0.00000 0.02776 0.02800 1.78256 A28 0.81299 0.00096 0.00000 0.00166 0.00139 0.81438 A29 1.75457 0.00055 0.00000 0.02776 0.02800 1.78256 A30 2.18006 -0.00106 0.00000 -0.03891 -0.03870 2.14136 D1 -2.97817 -0.00268 0.00000 -0.03334 -0.03357 -3.01175 D2 0.12501 -0.00115 0.00000 -0.01597 -0.01610 0.10891 D3 0.08135 -0.00272 0.00000 -0.02562 -0.02559 0.05576 D4 -3.09865 -0.00120 0.00000 -0.00824 -0.00812 -3.10677 D5 -1.59053 0.00333 0.00000 -0.02466 -0.02454 -1.61507 D6 3.00334 0.00203 0.00000 0.03867 0.03878 3.04212 D7 -0.09847 0.00261 0.00000 0.02318 0.02320 -0.07527 D8 1.58952 0.00180 0.00000 -0.04206 -0.04203 1.54748 D9 -0.09980 0.00050 0.00000 0.02128 0.02128 -0.07852 D10 3.08158 0.00108 0.00000 0.00578 0.00571 3.08728 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03558 -0.00035 0.00000 -0.01861 -0.01839 -1.05398 D13 1.12066 0.00059 0.00000 -0.02232 -0.02235 1.09831 D14 -1.12066 -0.00059 0.00000 0.02232 0.02235 -1.09831 D15 0.98534 -0.00094 0.00000 0.00371 0.00396 0.98930 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.03558 0.00035 0.00000 0.01861 0.01839 1.05398 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.98534 0.00094 0.00000 -0.00371 -0.00396 -0.98930 D20 1.59053 -0.00333 0.00000 0.02466 0.02454 1.61507 D21 -1.58952 -0.00180 0.00000 0.04206 0.04203 -1.54748 D22 0.09847 -0.00261 0.00000 -0.02318 -0.02320 0.07527 D23 -3.08158 -0.00108 0.00000 -0.00578 -0.00571 -3.08728 D24 -3.00334 -0.00203 0.00000 -0.03867 -0.03878 -3.04212 D25 0.09980 -0.00050 0.00000 -0.02128 -0.02128 0.07852 D26 -0.08135 0.00272 0.00000 0.02562 0.02559 -0.05576 D27 2.97817 0.00268 0.00000 0.03334 0.03357 3.01175 D28 3.09865 0.00120 0.00000 0.00824 0.00812 3.10677 D29 -0.12501 0.00115 0.00000 0.01597 0.01610 -0.10891 D30 1.36972 -0.00141 0.00000 0.02261 0.02249 1.39221 D31 -1.81028 0.00011 0.00000 0.03998 0.03996 -1.77032 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.98935 0.00036 0.00000 0.02993 0.02980 1.01916 D34 -1.37684 0.00145 0.00000 0.03644 0.03618 -1.34066 D35 1.37684 -0.00145 0.00000 -0.03644 -0.03618 1.34066 D36 -0.77540 -0.00108 0.00000 -0.00650 -0.00638 -0.78178 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.98935 -0.00036 0.00000 -0.02993 -0.02980 -1.01916 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.77540 0.00108 0.00000 0.00650 0.00638 0.78178 D41 -1.36972 0.00141 0.00000 -0.02261 -0.02249 -1.39221 D42 1.81028 -0.00011 0.00000 -0.03998 -0.03996 1.77032 Item Value Threshold Converged? Maximum Force 0.020776 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.128655 0.001800 NO RMS Displacement 0.045054 0.001200 NO Predicted change in Energy= 4.127670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302344 -0.060399 0.403513 2 6 0 0.314270 0.590447 1.619739 3 6 0 1.343021 1.329658 2.160165 4 6 0 1.201918 -2.581686 3.151351 5 6 0 2.230668 -1.842476 3.691776 6 6 0 2.242595 -1.191630 4.908003 7 1 0 -0.596544 -0.507971 0.032158 8 1 0 -0.588318 0.527792 2.203118 9 1 0 3.133257 -1.779821 3.108398 10 1 0 1.375521 -1.177080 5.536707 11 1 0 3.141483 -0.744058 5.279358 12 1 0 1.169418 -0.074949 -0.225191 13 1 0 1.211399 1.868588 3.075789 14 1 0 2.297568 1.409179 1.676189 15 1 0 0.247371 -2.661207 3.635326 16 1 0 1.333540 -3.120617 2.235727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379474 0.000000 3 C 2.470039 1.377251 0.000000 4 C 3.836240 3.632655 4.037446 0.000000 5 C 4.207958 3.726262 3.632655 1.377251 0.000000 6 C 5.033357 4.207958 3.836240 2.470039 1.379474 7 H 1.070619 2.134601 3.415730 4.155012 4.813195 8 H 2.092325 1.076532 2.091627 3.711192 3.972525 9 H 4.276316 3.972525 3.711192 2.091627 1.076532 10 H 5.361750 4.426402 4.205451 2.773622 2.139579 11 H 5.683482 4.813195 4.155012 3.415730 2.134601 12 H 1.071120 2.139579 2.773622 4.205451 4.426402 13 H 3.418834 2.135080 1.070578 4.450926 3.897480 14 H 2.785728 2.146387 1.073181 4.393581 3.826268 15 H 4.148716 3.826268 4.393581 1.073181 2.146387 16 H 3.712857 3.897480 4.450926 1.070578 2.135080 6 7 8 9 10 6 C 0.000000 7 H 5.683482 0.000000 8 H 4.276316 2.405399 0.000000 9 H 2.092325 4.999227 4.471546 0.000000 10 H 1.071120 5.885304 4.228009 3.057714 0.000000 11 H 1.070619 6.446836 4.999227 2.405399 1.836399 12 H 5.361750 1.836399 3.057714 4.228009 5.869978 13 H 3.712857 4.263846 2.407959 4.123771 3.919075 14 H 4.148716 3.841118 3.063141 3.594345 4.737352 15 H 2.785728 4.281524 3.594345 3.063141 2.662819 16 H 3.418834 3.925158 4.123771 2.407959 3.830870 11 12 13 14 15 11 H 0.000000 12 H 5.885304 0.000000 13 H 3.925158 3.830870 0.000000 14 H 4.281524 2.662819 1.830218 0.000000 15 H 3.841118 4.737352 4.664920 4.960804 0.000000 16 H 4.263846 3.919075 5.060908 4.664920 1.830218 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970126 0.565616 -2.252245 2 6 0 -0.958199 1.216461 -1.036019 3 6 0 0.070552 1.955672 -0.495593 4 6 0 -0.070552 -1.955672 0.495593 5 6 0 0.958199 -1.216461 1.036019 6 6 0 0.970126 -0.565616 2.252245 7 1 0 -1.869014 0.118043 -2.623600 8 1 0 -1.860787 1.153806 -0.452640 9 1 0 1.860787 -1.153806 0.452640 10 1 0 0.103051 -0.551066 2.880949 11 1 0 1.869014 -0.118043 2.623600 12 1 0 -0.103051 0.551066 -2.880949 13 1 0 -0.061071 2.494603 0.420031 14 1 0 1.025099 2.035193 -0.979568 15 1 0 -1.025099 -2.035193 0.979568 16 1 0 0.061071 -2.494603 -0.420031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7048058 1.5961972 1.2971877 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.7839699373 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.491284044 A.U. after 11 cycles Convg = 0.2032D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007405761 -0.005868107 0.020473441 2 6 -0.002486559 0.004525462 -0.001555826 3 6 0.002532729 -0.010034194 0.006141764 4 6 -0.002532729 0.010034194 -0.006141764 5 6 0.002486559 -0.004525462 0.001555826 6 6 -0.007405761 0.005868107 -0.020473441 7 1 0.001129845 -0.002635979 0.000366998 8 1 -0.000761446 0.002201083 -0.001367689 9 1 0.000761446 -0.002201083 0.001367689 10 1 -0.000063097 -0.000861876 0.002115745 11 1 -0.001129845 0.002635979 -0.000366998 12 1 0.000063097 0.000861876 -0.002115745 13 1 -0.000159447 0.000088382 -0.000301380 14 1 -0.001133807 0.001283981 -0.001242964 15 1 0.001133807 -0.001283981 0.001242964 16 1 0.000159447 -0.000088382 0.000301380 ------------------------------------------------------------------- Cartesian Forces: Max 0.020473441 RMS 0.005430728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018830777 RMS 0.002336583 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 --- -0.00602 0.00417 0.01279 0.01594 0.02206 Eigenvalues --- 0.02353 0.02497 0.02596 0.03022 0.03679 Eigenvalues --- 0.03887 0.04037 0.04054 0.04595 0.05909 Eigenvalues --- 0.06522 0.08853 0.10248 0.10426 0.10535 Eigenvalues --- 0.11152 0.11824 0.13380 0.13741 0.15996 Eigenvalues --- 0.16020 0.17064 0.21827 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34663 0.38720 0.46942 0.47533 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00339 0.00064 -0.00861 0.00204 -0.00257 R6 R7 R8 R9 R10 1 0.42701 0.00310 -0.00010 0.00204 -0.00010 R11 R12 R13 R14 R15 1 0.00310 -0.00339 -0.00257 -0.00861 0.00064 R16 A1 A2 A3 A4 1 0.76595 -0.01896 0.00578 0.01328 -0.01407 A5 A6 A7 A8 A9 1 0.00983 0.00437 0.03099 -0.01871 0.01611 A10 A11 A12 A13 A14 1 -0.15082 0.10427 0.00295 0.03099 0.10427 A15 A16 A17 A18 A19 1 -0.15082 0.01611 -0.01871 0.00295 -0.01407 A20 A21 A22 A23 A24 1 0.00437 0.00983 0.00578 -0.01896 0.01328 A25 A26 A27 A28 A29 1 -0.03297 -0.07059 0.07884 -0.03297 0.07884 A30 D1 D2 D3 D4 1 -0.07059 -0.00623 0.00164 -0.00406 0.00381 D5 D6 D7 D8 D9 1 -0.13782 0.02527 0.00776 -0.14575 0.01734 D10 D11 D12 D13 D14 1 -0.00017 0.00000 -0.03047 -0.04431 0.04431 D15 D16 D17 D18 D19 1 0.01384 0.00000 0.03047 0.00000 -0.01384 D20 D21 D22 D23 D24 1 0.13782 0.14575 -0.00776 0.00017 -0.02527 D25 D26 D27 D28 D29 1 -0.01734 0.00406 0.00623 -0.00381 -0.00164 D30 D31 D32 D33 D34 1 0.08888 0.09675 0.00000 0.05793 0.01600 D35 D36 D37 D38 D39 1 -0.01600 0.04193 0.00000 -0.05793 0.00000 D40 D41 D42 1 -0.04193 -0.08888 -0.09675 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03714 -0.00339 -0.01918 -0.00602 2 R2 -0.00030 0.00064 0.00000 0.00417 3 R3 -0.00075 -0.00861 0.00000 0.01279 4 R4 -0.03777 0.00204 0.00725 0.01594 5 R5 -0.00147 -0.00257 0.00064 0.02206 6 R6 0.70402 0.42701 0.00000 0.02353 7 R7 -0.00405 0.00310 0.00002 0.02497 8 R8 -0.00329 -0.00010 0.00000 0.02596 9 R9 -0.03777 0.00204 -0.00466 0.03022 10 R10 -0.00329 -0.00010 0.00000 0.03679 11 R11 -0.00405 0.00310 0.00248 0.03887 12 R12 0.03714 -0.00339 -0.00020 0.04037 13 R13 -0.00147 -0.00257 0.00000 0.04054 14 R14 -0.00075 -0.00861 0.00000 0.04595 15 R15 -0.00030 0.00064 -0.00198 0.05909 16 R16 -0.55792 0.76595 0.00000 0.06522 17 A1 0.01703 -0.01896 0.00000 0.08853 18 A2 -0.00890 0.00578 0.00000 0.10248 19 A3 -0.01109 0.01328 0.00019 0.10426 20 A4 0.01879 -0.01407 0.00144 0.10535 21 A5 -0.01426 0.00983 0.00000 0.11152 22 A6 -0.00453 0.00437 0.00253 0.11824 23 A7 -0.10869 0.03099 0.00400 0.13380 24 A8 -0.02479 -0.01871 0.00000 0.13741 25 A9 0.00904 0.01611 0.00000 0.15996 26 A10 0.02661 -0.15082 -0.00002 0.16020 27 A11 -0.00931 0.10427 0.00000 0.17064 28 A12 0.01779 0.00295 0.00021 0.21827 29 A13 -0.10869 0.03099 -0.00009 0.34285 30 A14 -0.00931 0.10427 -0.00005 0.34431 31 A15 0.02661 -0.15082 0.00000 0.34435 32 A16 0.00904 0.01611 0.00000 0.34435 33 A17 -0.02479 -0.01871 0.00000 0.34440 34 A18 0.01779 0.00295 0.00000 0.34440 35 A19 0.01879 -0.01407 -0.00044 0.34485 36 A20 -0.00453 0.00437 0.00000 0.34599 37 A21 -0.01426 0.00983 -0.00086 0.34663 38 A22 -0.00890 0.00578 0.00143 0.38720 39 A23 0.01703 -0.01896 -0.00003 0.46942 40 A24 -0.01109 0.01328 0.00035 0.47533 41 A25 0.08712 -0.03297 0.00000 0.49094 42 A26 -0.04575 -0.07059 0.00000 0.49094 43 A27 0.00924 0.07884 0.000001000.00000 44 A28 0.08712 -0.03297 0.000001000.00000 45 A29 0.00924 0.07884 0.000001000.00000 46 A30 -0.04575 -0.07059 0.000001000.00000 47 D1 0.04574 -0.00623 0.000001000.00000 48 D2 0.04591 0.00164 0.000001000.00000 49 D3 -0.00263 -0.00406 0.000001000.00000 50 D4 -0.00245 0.00381 0.000001000.00000 51 D5 0.07492 -0.13782 0.000001000.00000 52 D6 0.09197 0.02527 0.000001000.00000 53 D7 -0.01096 0.00776 0.000001000.00000 54 D8 0.07484 -0.14575 0.000001000.00000 55 D9 0.09190 0.01734 0.000001000.00000 56 D10 -0.01104 -0.00017 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01813 -0.03047 0.000001000.00000 59 D13 0.04570 -0.04431 0.000001000.00000 60 D14 -0.04570 0.04431 0.000001000.00000 61 D15 -0.02757 0.01384 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01813 0.03047 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02757 -0.01384 0.000001000.00000 66 D20 -0.07492 0.13782 0.000001000.00000 67 D21 -0.07484 0.14575 0.000001000.00000 68 D22 0.01096 -0.00776 0.000001000.00000 69 D23 0.01104 0.00017 0.000001000.00000 70 D24 -0.09197 -0.02527 0.000001000.00000 71 D25 -0.09190 -0.01734 0.000001000.00000 72 D26 0.00263 0.00406 0.000001000.00000 73 D27 -0.04574 0.00623 0.000001000.00000 74 D28 0.00245 -0.00381 0.000001000.00000 75 D29 -0.04591 -0.00164 0.000001000.00000 76 D30 0.09592 0.08888 0.000001000.00000 77 D31 0.09610 0.09675 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05020 0.05793 0.000001000.00000 80 D34 0.10019 0.01600 0.000001000.00000 81 D35 -0.10019 -0.01600 0.000001000.00000 82 D36 -0.04999 0.04193 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05020 -0.05793 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04999 -0.04193 0.000001000.00000 87 D41 -0.09592 -0.08888 0.000001000.00000 88 D42 -0.09610 -0.09675 0.000001000.00000 RFO step: Lambda0=1.640633294D-02 Lambda=-3.73145865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04567231 RMS(Int)= 0.00060342 Iteration 2 RMS(Cart)= 0.00061814 RMS(Int)= 0.00015576 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60683 0.00027 0.00000 -0.00206 -0.00217 2.60466 R2 2.02318 0.00003 0.00000 0.00003 0.00003 2.02321 R3 2.02412 0.00128 0.00000 0.00092 0.00092 2.02504 R4 2.60263 0.00030 0.00000 -0.00036 -0.00048 2.60214 R5 2.03435 -0.00023 0.00000 -0.00053 -0.00053 2.03383 R6 7.62967 -0.00646 0.00000 0.16277 0.16287 7.79254 R7 2.02310 -0.00019 0.00000 -0.00006 -0.00006 2.02303 R8 2.02802 -0.00035 0.00000 -0.00017 -0.00017 2.02785 R9 2.60263 0.00030 0.00000 -0.00036 -0.00048 2.60214 R10 2.02802 -0.00035 0.00000 -0.00017 -0.00017 2.02785 R11 2.02310 -0.00019 0.00000 -0.00006 -0.00006 2.02303 R12 2.60683 0.00027 0.00000 -0.00206 -0.00217 2.60466 R13 2.03435 -0.00023 0.00000 -0.00053 -0.00053 2.03383 R14 2.02412 0.00128 0.00000 0.00092 0.00092 2.02504 R15 2.02318 0.00003 0.00000 0.00003 0.00003 2.02321 R16 9.51167 -0.01883 0.00000 0.16046 0.16050 9.67217 A1 2.10634 0.00007 0.00000 0.00205 0.00214 2.10848 A2 2.11403 0.00043 0.00000 -0.00050 -0.00063 2.11340 A3 2.06052 -0.00050 0.00000 -0.00111 -0.00107 2.05945 A4 2.22138 0.00041 0.00000 -0.00388 -0.00392 2.21746 A5 2.02981 -0.00024 0.00000 0.00233 0.00230 2.03211 A6 2.03182 -0.00014 0.00000 0.00182 0.00179 2.03361 A7 1.10432 -0.00146 0.00000 0.00182 0.00153 1.10586 A8 2.11059 0.00030 0.00000 -0.00034 -0.00057 2.11002 A9 2.12610 -0.00023 0.00000 -0.00141 -0.00163 2.12446 A10 1.84774 0.00194 0.00000 -0.05047 -0.05015 1.79759 A11 1.78604 0.00008 0.00000 0.03863 0.03888 1.82492 A12 2.04626 -0.00009 0.00000 0.00196 0.00236 2.04863 A13 1.10432 -0.00146 0.00000 0.00182 0.00153 1.10586 A14 1.78604 0.00008 0.00000 0.03863 0.03888 1.82492 A15 1.84774 0.00194 0.00000 -0.05047 -0.05015 1.79759 A16 2.12610 -0.00023 0.00000 -0.00141 -0.00163 2.12446 A17 2.11059 0.00030 0.00000 -0.00034 -0.00057 2.11002 A18 2.04626 -0.00009 0.00000 0.00196 0.00236 2.04863 A19 2.22138 0.00041 0.00000 -0.00388 -0.00392 2.21746 A20 2.03182 -0.00014 0.00000 0.00182 0.00179 2.03361 A21 2.02981 -0.00024 0.00000 0.00233 0.00230 2.03211 A22 2.11403 0.00043 0.00000 -0.00050 -0.00063 2.11340 A23 2.10634 0.00007 0.00000 0.00205 0.00214 2.10848 A24 2.06052 -0.00050 0.00000 -0.00111 -0.00107 2.05945 A25 0.81438 0.00076 0.00000 -0.00092 -0.00117 0.81321 A26 2.14136 -0.00079 0.00000 -0.03958 -0.03932 2.10203 A27 1.78256 0.00048 0.00000 0.03157 0.03180 1.81436 A28 0.81438 0.00076 0.00000 -0.00092 -0.00117 0.81321 A29 1.78256 0.00048 0.00000 0.03157 0.03180 1.81436 A30 2.14136 -0.00079 0.00000 -0.03958 -0.03932 2.10203 D1 -3.01175 -0.00202 0.00000 -0.03033 -0.03052 -3.04227 D2 0.10891 -0.00096 0.00000 -0.01413 -0.01425 0.09466 D3 0.05576 -0.00205 0.00000 -0.02323 -0.02320 0.03257 D4 -3.10677 -0.00099 0.00000 -0.00703 -0.00692 -3.11369 D5 -1.61507 0.00275 0.00000 -0.02904 -0.02893 -1.64400 D6 3.04212 0.00130 0.00000 0.03321 0.03328 3.07540 D7 -0.07527 0.00205 0.00000 0.02261 0.02264 -0.05262 D8 1.54748 0.00169 0.00000 -0.04525 -0.04522 1.50227 D9 -0.07852 0.00023 0.00000 0.01700 0.01699 -0.06153 D10 3.08728 0.00099 0.00000 0.00639 0.00635 3.09364 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.05398 -0.00024 0.00000 -0.01922 -0.01903 -1.07301 D13 1.09831 0.00057 0.00000 -0.02094 -0.02111 1.07721 D14 -1.09831 -0.00057 0.00000 0.02094 0.02111 -1.07721 D15 0.98930 -0.00081 0.00000 0.00172 0.00207 0.99138 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.05398 0.00024 0.00000 0.01922 0.01903 1.07301 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.98930 0.00081 0.00000 -0.00172 -0.00207 -0.99138 D20 1.61507 -0.00275 0.00000 0.02904 0.02893 1.64400 D21 -1.54748 -0.00169 0.00000 0.04525 0.04522 -1.50227 D22 0.07527 -0.00205 0.00000 -0.02261 -0.02264 0.05262 D23 -3.08728 -0.00099 0.00000 -0.00639 -0.00635 -3.09364 D24 -3.04212 -0.00130 0.00000 -0.03321 -0.03328 -3.07540 D25 0.07852 -0.00023 0.00000 -0.01700 -0.01699 0.06153 D26 -0.05576 0.00205 0.00000 0.02323 0.02320 -0.03257 D27 3.01175 0.00202 0.00000 0.03033 0.03052 3.04227 D28 3.10677 0.00099 0.00000 0.00703 0.00692 3.11369 D29 -0.10891 0.00096 0.00000 0.01413 0.01425 -0.09466 D30 1.39221 -0.00110 0.00000 0.02751 0.02743 1.41964 D31 -1.77032 -0.00004 0.00000 0.04371 0.04370 -1.72662 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.01916 0.00012 0.00000 0.03120 0.03112 1.05028 D34 -1.34066 0.00108 0.00000 0.03497 0.03483 -1.30583 D35 1.34066 -0.00108 0.00000 -0.03497 -0.03483 1.30583 D36 -0.78178 -0.00096 0.00000 -0.00377 -0.00370 -0.78548 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.01916 -0.00012 0.00000 -0.03120 -0.03112 -1.05028 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.78178 0.00096 0.00000 0.00377 0.00370 0.78548 D41 -1.39221 0.00110 0.00000 -0.02751 -0.02743 -1.41964 D42 1.77032 0.00004 0.00000 -0.04371 -0.04370 1.72662 Item Value Threshold Converged? Maximum Force 0.018831 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.131418 0.001800 NO RMS Displacement 0.045703 0.001200 NO Predicted change in Energy= 3.961902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297452 -0.025485 0.367106 2 6 0 0.314262 0.615482 1.587212 3 6 0 1.341832 1.363110 2.117558 4 6 0 1.203107 -2.615138 3.193958 5 6 0 2.230677 -1.867511 3.724304 6 6 0 2.247487 -1.226544 4.944410 7 1 0 -0.590834 -0.506784 0.012755 8 1 0 -0.573838 0.524679 2.188342 9 1 0 3.118776 -1.776707 3.123174 10 1 0 1.393790 -1.246623 5.591816 11 1 0 3.135773 -0.745244 5.298761 12 1 0 1.151149 -0.005405 -0.280300 13 1 0 1.226682 1.869876 3.053502 14 1 0 2.280621 1.472512 1.609393 15 1 0 0.264318 -2.724540 3.702123 16 1 0 1.318257 -3.121905 2.258013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378325 0.000000 3 C 2.466376 1.376994 0.000000 4 C 3.939240 3.715990 4.123632 0.000000 5 C 4.289662 3.795399 3.715990 1.376994 0.000000 6 C 5.118291 4.289662 3.939240 2.466376 1.378325 7 H 1.070638 2.134853 3.414952 4.217041 4.856757 8 H 2.092540 1.076254 2.092311 3.745297 3.993376 9 H 4.315387 3.993376 3.745297 2.092311 1.076254 10 H 5.476380 4.546390 4.345558 2.767475 2.138570 11 H 5.735446 4.856757 4.217041 3.414952 2.134853 12 H 1.071605 2.138570 2.767475 4.345558 4.546390 13 H 3.416517 2.134484 1.070544 4.487276 3.927600 14 H 2.778530 2.145124 1.073091 4.514506 3.953617 15 H 4.290494 3.953617 4.514506 1.073091 2.145124 16 H 3.769004 3.927600 4.487276 1.070544 2.134484 6 7 8 9 10 6 C 0.000000 7 H 5.735446 0.000000 8 H 4.315387 2.407775 0.000000 9 H 2.092540 5.004860 4.450358 0.000000 10 H 1.071605 5.967580 4.311926 3.057901 0.000000 11 H 1.070638 6.471964 5.004860 2.407775 1.836237 12 H 5.476380 1.836237 3.057901 4.311926 6.006766 13 H 3.769004 4.265914 2.408304 4.108826 4.022876 14 H 4.290494 3.835637 3.062923 3.681231 4.903046 15 H 2.778530 4.388754 3.681231 3.062923 2.651581 16 H 3.416517 3.940136 4.108826 2.408304 3.825785 11 12 13 14 15 11 H 0.000000 12 H 5.967580 0.000000 13 H 3.940136 3.825785 0.000000 14 H 4.388754 2.651581 1.831431 0.000000 15 H 3.835637 4.903046 4.738725 5.104923 0.000000 16 H 4.265914 4.022876 5.055598 4.738725 1.831431 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975018 0.600530 -2.288652 2 6 0 -0.958207 1.241496 -1.068546 3 6 0 0.069362 1.989124 -0.538200 4 6 0 -0.069362 -1.989124 0.538200 5 6 0 0.958207 -1.241496 1.068546 6 6 0 0.975018 -0.600530 2.288652 7 1 0 -1.863304 0.119230 -2.643003 8 1 0 -1.846307 1.150693 -0.467416 9 1 0 1.846307 -1.150693 0.467416 10 1 0 0.121320 -0.620609 2.936058 11 1 0 1.863304 -0.119230 2.643003 12 1 0 -0.121320 0.620609 -2.936058 13 1 0 -0.045788 2.495891 0.397745 14 1 0 1.008151 2.098526 -1.046365 15 1 0 -1.008151 -2.098526 1.046365 16 1 0 0.045788 -2.495891 -0.397745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7099126 1.5282624 1.2514110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.5001889684 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.487347775 A.U. after 11 cycles Convg = 0.2332D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006519301 -0.004865907 0.017813592 2 6 -0.001881309 0.002699741 -0.000754731 3 6 0.002044236 -0.009124285 0.005473253 4 6 -0.002044236 0.009124285 -0.005473253 5 6 0.001881309 -0.002699741 0.000754731 6 6 -0.006519301 0.004865907 -0.017813592 7 1 0.000993281 -0.001978180 0.000139533 8 1 -0.000789273 0.001922646 -0.001107826 9 1 0.000789273 -0.001922646 0.001107826 10 1 0.000094293 -0.000455586 0.001723590 11 1 -0.000993281 0.001978180 -0.000139533 12 1 -0.000094293 0.000455586 -0.001723590 13 1 -0.000114392 0.000564919 -0.000506380 14 1 -0.000883616 0.001069248 -0.000855713 15 1 0.000883616 -0.001069248 0.000855713 16 1 0.000114392 -0.000564919 0.000506380 ------------------------------------------------------------------- Cartesian Forces: Max 0.017813592 RMS 0.004695681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016860924 RMS 0.002078631 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 --- -0.00586 0.00410 0.01286 0.01584 0.02203 Eigenvalues --- 0.02353 0.02504 0.02645 0.03052 0.03702 Eigenvalues --- 0.03948 0.04023 0.04159 0.04531 0.05853 Eigenvalues --- 0.06636 0.08868 0.10141 0.10317 0.10653 Eigenvalues --- 0.11212 0.11987 0.13314 0.13692 0.16000 Eigenvalues --- 0.16026 0.17033 0.21756 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34485 Eigenvalues --- 0.34599 0.34663 0.38721 0.46922 0.47705 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00391 0.00066 -0.00783 0.00220 -0.00232 R6 R7 R8 R9 R10 1 0.43751 0.00291 -0.00018 0.00220 -0.00018 R11 R12 R13 R14 R15 1 0.00291 -0.00391 -0.00232 -0.00783 0.00066 R16 A1 A2 A3 A4 1 0.74082 -0.01847 0.00643 0.01212 -0.01297 A5 A6 A7 A8 A9 1 0.00941 0.00359 0.02013 -0.01784 0.01516 A10 A11 A12 A13 A14 1 -0.14630 0.11892 0.00277 0.02013 0.11892 A15 A16 A17 A18 A19 1 -0.14630 0.01516 -0.01784 0.00277 -0.01297 A20 A21 A22 A23 A24 1 0.00359 0.00941 0.00643 -0.01847 0.01212 A25 A26 A27 A28 A29 1 -0.03822 -0.07633 0.09022 -0.03822 0.09022 A30 D1 D2 D3 D4 1 -0.07633 -0.00829 0.00009 -0.00643 0.00195 D5 D6 D7 D8 D9 1 -0.14490 0.01982 0.01134 -0.15330 0.01142 D10 D11 D12 D13 D14 1 0.00294 0.00000 -0.03368 -0.04506 0.04506 D15 D16 D17 D18 D19 1 0.01138 0.00000 0.03368 0.00000 -0.01138 D20 D21 D22 D23 D24 1 0.14490 0.15330 -0.01134 -0.00294 -0.01982 D25 D26 D27 D28 D29 1 -0.01142 0.00643 0.00829 -0.00195 -0.00009 D30 D31 D32 D33 D34 1 0.09964 0.10802 0.00000 0.06673 0.02293 D35 D36 D37 D38 D39 1 -0.02293 0.04380 0.00000 -0.06673 0.00000 D40 D41 D42 1 -0.04380 -0.09964 -0.10802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03675 -0.00391 -0.01713 -0.00586 2 R2 -0.00023 0.00066 0.00000 0.00410 3 R3 -0.00064 -0.00783 0.00000 0.01286 4 R4 -0.03804 0.00220 0.00606 0.01584 5 R5 -0.00145 -0.00232 -0.00079 0.02203 6 R6 0.70874 0.43751 0.00000 0.02353 7 R7 -0.00398 0.00291 -0.00009 0.02504 8 R8 -0.00324 -0.00018 0.00000 0.02645 9 R9 -0.03804 0.00220 -0.00376 0.03052 10 R10 -0.00324 -0.00018 0.00000 0.03702 11 R11 -0.00398 0.00291 0.00185 0.03948 12 R12 0.03675 -0.00391 -0.00075 0.04023 13 R13 -0.00145 -0.00232 0.00000 0.04159 14 R14 -0.00064 -0.00783 0.00000 0.04531 15 R15 -0.00023 0.00066 -0.00231 0.05853 16 R16 -0.55097 0.74082 0.00000 0.06636 17 A1 0.01934 -0.01847 0.00000 0.08868 18 A2 -0.01085 0.00643 0.00000 0.10141 19 A3 -0.01116 0.01212 0.00194 0.10317 20 A4 0.01855 -0.01297 0.00052 0.10653 21 A5 -0.01373 0.00941 0.00000 0.11212 22 A6 -0.00482 0.00359 0.00172 0.11987 23 A7 -0.10923 0.02013 0.00403 0.13314 24 A8 -0.02798 -0.01784 0.00000 0.13692 25 A9 0.01180 0.01516 0.00000 0.16000 26 A10 0.02642 -0.14630 0.00000 0.16026 27 A11 -0.00925 0.11892 0.00000 0.17033 28 A12 0.01732 0.00277 0.00030 0.21756 29 A13 -0.10923 0.02013 -0.00007 0.34284 30 A14 -0.00925 0.11892 -0.00002 0.34431 31 A15 0.02642 -0.14630 0.00000 0.34435 32 A16 0.01180 0.01516 0.00000 0.34435 33 A17 -0.02798 -0.01784 0.00000 0.34440 34 A18 0.01732 0.00277 0.00000 0.34440 35 A19 0.01855 -0.01297 -0.00034 0.34485 36 A20 -0.00482 0.00359 0.00000 0.34599 37 A21 -0.01373 0.00941 -0.00058 0.34663 38 A22 -0.01085 0.00643 0.00120 0.38721 39 A23 0.01934 -0.01847 -0.00004 0.46922 40 A24 -0.01116 0.01212 0.00073 0.47705 41 A25 0.08856 -0.03822 0.00000 0.49094 42 A26 -0.04901 -0.07633 0.00000 0.49094 43 A27 0.01231 0.09022 0.000001000.00000 44 A28 0.08856 -0.03822 0.000001000.00000 45 A29 0.01231 0.09022 0.000001000.00000 46 A30 -0.04901 -0.07633 0.000001000.00000 47 D1 0.04454 -0.00829 0.000001000.00000 48 D2 0.04554 0.00009 0.000001000.00000 49 D3 -0.00378 -0.00643 0.000001000.00000 50 D4 -0.00277 0.00195 0.000001000.00000 51 D5 0.07450 -0.14490 0.000001000.00000 52 D6 0.09252 0.01982 0.000001000.00000 53 D7 -0.00946 0.01134 0.000001000.00000 54 D8 0.07352 -0.15330 0.000001000.00000 55 D9 0.09154 0.01142 0.000001000.00000 56 D10 -0.01044 0.00294 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01467 -0.03368 0.000001000.00000 59 D13 0.04222 -0.04506 0.000001000.00000 60 D14 -0.04222 0.04506 0.000001000.00000 61 D15 -0.02755 0.01138 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01467 0.03368 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02755 -0.01138 0.000001000.00000 66 D20 -0.07450 0.14490 0.000001000.00000 67 D21 -0.07352 0.15330 0.000001000.00000 68 D22 0.00946 -0.01134 0.000001000.00000 69 D23 0.01044 -0.00294 0.000001000.00000 70 D24 -0.09252 -0.01982 0.000001000.00000 71 D25 -0.09154 -0.01142 0.000001000.00000 72 D26 0.00378 0.00643 0.000001000.00000 73 D27 -0.04454 0.00829 0.000001000.00000 74 D28 0.00277 -0.00195 0.000001000.00000 75 D29 -0.04554 -0.00009 0.000001000.00000 76 D30 0.09729 0.09964 0.000001000.00000 77 D31 0.09829 0.10802 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04951 0.06673 0.000001000.00000 80 D34 0.09888 0.02293 0.000001000.00000 81 D35 -0.09888 -0.02293 0.000001000.00000 82 D36 -0.04938 0.04380 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04951 -0.06673 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04938 -0.04380 0.000001000.00000 87 D41 -0.09729 -0.09964 0.000001000.00000 88 D42 -0.09829 -0.10802 0.000001000.00000 RFO step: Lambda0=1.445236302D-02 Lambda=-2.79304677D-03. 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)= 0.04630295 RMS(Int)= 0.00063849 Iteration 2 RMS(Cart)= 0.00063859 RMS(Int)= 0.00015982 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00015982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60466 0.00034 0.00000 -0.00218 -0.00227 2.60238 R2 2.02321 0.00002 0.00000 0.00006 0.00006 2.02328 R3 2.02504 0.00097 0.00000 0.00073 0.00073 2.02577 R4 2.60214 0.00046 0.00000 -0.00019 -0.00027 2.60187 R5 2.03383 -0.00013 0.00000 -0.00039 -0.00039 2.03343 R6 7.79254 -0.00626 0.00000 0.16431 0.16437 7.95691 R7 2.02303 -0.00016 0.00000 -0.00001 -0.00001 2.02302 R8 2.02785 -0.00026 0.00000 -0.00013 -0.00013 2.02772 R9 2.60214 0.00046 0.00000 -0.00019 -0.00027 2.60187 R10 2.02785 -0.00026 0.00000 -0.00013 -0.00013 2.02772 R11 2.02303 -0.00016 0.00000 -0.00001 -0.00001 2.02302 R12 2.60466 0.00034 0.00000 -0.00218 -0.00227 2.60238 R13 2.03383 -0.00013 0.00000 -0.00039 -0.00039 2.03343 R14 2.02504 0.00097 0.00000 0.00073 0.00073 2.02577 R15 2.02321 0.00002 0.00000 0.00006 0.00006 2.02328 R16 9.67217 -0.01686 0.00000 0.15460 0.15465 9.82681 A1 2.10848 0.00009 0.00000 0.00185 0.00178 2.11027 A2 2.11340 0.00043 0.00000 -0.00034 -0.00038 2.11302 A3 2.05945 -0.00052 0.00000 -0.00114 -0.00104 2.05840 A4 2.21746 0.00042 0.00000 -0.00351 -0.00354 2.21391 A5 2.03211 -0.00025 0.00000 0.00213 0.00211 2.03422 A6 2.03361 -0.00017 0.00000 0.00143 0.00141 2.03502 A7 1.10586 -0.00140 0.00000 -0.00283 -0.00306 1.10280 A8 2.11002 0.00034 0.00000 -0.00058 -0.00092 2.10909 A9 2.12446 -0.00010 0.00000 -0.00095 -0.00108 2.12339 A10 1.79759 0.00201 0.00000 -0.04697 -0.04661 1.75098 A11 1.82492 0.00006 0.00000 0.04381 0.04399 1.86892 A12 2.04863 -0.00024 0.00000 0.00160 0.00206 2.05068 A13 1.10586 -0.00140 0.00000 -0.00283 -0.00306 1.10280 A14 1.82492 0.00006 0.00000 0.04381 0.04399 1.86892 A15 1.79759 0.00201 0.00000 -0.04697 -0.04661 1.75098 A16 2.12446 -0.00010 0.00000 -0.00095 -0.00108 2.12339 A17 2.11002 0.00034 0.00000 -0.00058 -0.00092 2.10909 A18 2.04863 -0.00024 0.00000 0.00160 0.00206 2.05068 A19 2.21746 0.00042 0.00000 -0.00351 -0.00354 2.21391 A20 2.03361 -0.00017 0.00000 0.00143 0.00141 2.03502 A21 2.03211 -0.00025 0.00000 0.00213 0.00211 2.03422 A22 2.11340 0.00043 0.00000 -0.00034 -0.00038 2.11302 A23 2.10848 0.00009 0.00000 0.00185 0.00178 2.11027 A24 2.05945 -0.00052 0.00000 -0.00114 -0.00104 2.05840 A25 0.81321 0.00056 0.00000 -0.00422 -0.00443 0.80878 A26 2.10203 -0.00053 0.00000 -0.03982 -0.03951 2.06253 A27 1.81436 0.00041 0.00000 0.03543 0.03564 1.85001 A28 0.81321 0.00056 0.00000 -0.00422 -0.00443 0.80878 A29 1.81436 0.00041 0.00000 0.03543 0.03564 1.85001 A30 2.10203 -0.00053 0.00000 -0.03982 -0.03951 2.06253 D1 -3.04227 -0.00145 0.00000 -0.02624 -0.02639 -3.06866 D2 0.09466 -0.00080 0.00000 -0.01249 -0.01257 0.08209 D3 0.03257 -0.00145 0.00000 -0.01960 -0.01956 0.01301 D4 -3.11369 -0.00081 0.00000 -0.00584 -0.00575 -3.11943 D5 -1.64400 0.00223 0.00000 -0.03471 -0.03459 -1.67859 D6 3.07540 0.00068 0.00000 0.02637 0.02640 3.10179 D7 -0.05262 0.00151 0.00000 0.01982 0.01986 -0.03276 D8 1.50227 0.00159 0.00000 -0.04848 -0.04842 1.45385 D9 -0.06153 0.00004 0.00000 0.01260 0.01258 -0.04895 D10 3.09364 0.00087 0.00000 0.00605 0.00604 3.09968 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.07301 -0.00017 0.00000 -0.01995 -0.01984 -1.09285 D13 1.07721 0.00051 0.00000 -0.02030 -0.02060 1.05661 D14 -1.07721 -0.00051 0.00000 0.02030 0.02060 -1.05661 D15 0.99138 -0.00068 0.00000 0.00034 0.00076 0.99214 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.07301 0.00017 0.00000 0.01995 0.01984 1.09285 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99138 0.00068 0.00000 -0.00034 -0.00076 -0.99214 D20 1.64400 -0.00223 0.00000 0.03471 0.03459 1.67859 D21 -1.50227 -0.00159 0.00000 0.04848 0.04842 -1.45385 D22 0.05262 -0.00151 0.00000 -0.01982 -0.01986 0.03276 D23 -3.09364 -0.00087 0.00000 -0.00605 -0.00604 -3.09968 D24 -3.07540 -0.00068 0.00000 -0.02637 -0.02640 -3.10179 D25 0.06153 -0.00004 0.00000 -0.01260 -0.01258 0.04895 D26 -0.03257 0.00145 0.00000 0.01960 0.01956 -0.01301 D27 3.04227 0.00145 0.00000 0.02624 0.02639 3.06866 D28 3.11369 0.00081 0.00000 0.00584 0.00575 3.11943 D29 -0.09466 0.00080 0.00000 0.01249 0.01257 -0.08209 D30 1.41964 -0.00082 0.00000 0.03365 0.03361 1.45325 D31 -1.72662 -0.00017 0.00000 0.04741 0.04743 -1.67919 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.05028 -0.00007 0.00000 0.03298 0.03298 1.08326 D34 -1.30583 0.00077 0.00000 0.03383 0.03381 -1.27202 D35 1.30583 -0.00077 0.00000 -0.03383 -0.03381 1.27202 D36 -0.78548 -0.00084 0.00000 -0.00085 -0.00084 -0.78632 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05028 0.00007 0.00000 -0.03298 -0.03298 -1.08326 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.78548 0.00084 0.00000 0.00085 0.00084 0.78632 D41 -1.41964 0.00082 0.00000 -0.03365 -0.03361 -1.45325 D42 1.72662 0.00017 0.00000 -0.04741 -0.04743 1.67919 Item Value Threshold Converged? Maximum Force 0.016861 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.133826 0.001800 NO RMS Displacement 0.046326 0.001200 NO Predicted change in Energy= 3.733506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294124 0.008507 0.331849 2 6 0 0.318115 0.636852 1.557032 3 6 0 1.342746 1.396514 2.075451 4 6 0 1.202192 -2.648543 3.236064 5 6 0 2.226824 -1.888880 3.754484 6 6 0 2.250815 -1.260535 4.979666 7 1 0 -0.582194 -0.506013 -0.005306 8 1 0 -0.552532 0.514590 2.177439 9 1 0 3.097471 -1.766618 3.134077 10 1 0 1.413830 -1.317441 5.647038 11 1 0 3.127133 -0.746016 5.316822 12 1 0 1.131109 0.065412 -0.335522 13 1 0 1.244403 1.873208 3.028941 14 1 0 2.263023 1.539714 1.542573 15 1 0 0.281916 -2.791742 3.768943 16 1 0 1.300535 -3.125236 2.282574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377122 0.000000 3 C 2.462990 1.376850 0.000000 4 C 4.039674 3.794016 4.210613 0.000000 5 C 4.364611 3.853737 3.794016 1.376850 0.000000 6 C 5.200126 4.364611 4.039674 2.462990 1.377122 7 H 1.070671 2.134853 3.413877 4.275623 4.892742 8 H 2.092641 1.076047 2.092910 3.768972 3.998570 9 H 4.343075 3.998570 3.768972 2.092910 1.076047 10 H 5.591342 4.663475 4.486294 2.762140 2.137584 11 H 5.783182 4.892742 4.275623 3.413877 2.134853 12 H 1.071992 2.137584 2.762140 4.486294 4.663475 13 H 3.413861 2.133800 1.070538 4.526688 3.955359 14 H 2.772546 2.144303 1.073022 4.640557 4.080333 15 H 4.433414 4.080333 4.640557 1.073022 2.144303 16 H 3.826034 3.955359 4.526688 1.070538 2.133800 6 7 8 9 10 6 C 0.000000 7 H 5.783182 0.000000 8 H 4.343075 2.409748 0.000000 9 H 2.092641 4.998478 4.409262 0.000000 10 H 1.071992 6.049092 4.388739 3.058002 0.000000 11 H 1.070671 6.491668 4.998478 2.409748 1.836022 12 H 5.591342 1.836022 3.058002 4.388739 6.146807 13 H 3.826034 4.266592 2.408293 4.085737 4.130783 14 H 4.433414 3.830951 3.062888 3.763113 5.072583 15 H 2.772546 4.496243 3.763113 3.062888 2.642354 16 H 3.413861 3.954668 4.085737 2.408293 3.821070 11 12 13 14 15 11 H 0.000000 12 H 6.049092 0.000000 13 H 3.954668 3.821070 0.000000 14 H 4.496243 2.642354 1.832511 0.000000 15 H 3.830951 5.072583 4.820347 5.257663 0.000000 16 H 4.266592 4.130783 5.054172 4.820347 1.832511 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978346 0.634521 -2.323908 2 6 0 -0.954354 1.262866 -1.098726 3 6 0 0.070277 2.022528 -0.580306 4 6 0 -0.070277 -2.022528 0.580306 5 6 0 0.954354 -1.262866 1.098726 6 6 0 0.978346 -0.634521 2.323908 7 1 0 -1.854663 0.120001 -2.661064 8 1 0 -1.825001 1.140604 -0.478319 9 1 0 1.825001 -1.140604 0.478319 10 1 0 0.141360 -0.691426 2.991280 11 1 0 1.854663 -0.120001 2.661064 12 1 0 -0.141360 0.691426 -2.991280 13 1 0 -0.028066 2.499222 0.373184 14 1 0 0.990554 2.165728 -1.113185 15 1 0 -0.990554 -2.165728 1.113185 16 1 0 0.028066 -2.499222 -0.373184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7174542 1.4678526 1.2096702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 196.3383191289 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.483637758 A.U. after 11 cycles Convg = 0.2722D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005643933 -0.003986127 0.015288749 2 6 -0.001317584 0.001219267 -0.000049467 3 6 0.001552940 -0.008221181 0.004851586 4 6 -0.001552940 0.008221181 -0.004851586 5 6 0.001317584 -0.001219267 0.000049467 6 6 -0.005643933 0.003986127 -0.015288749 7 1 0.000846562 -0.001432384 -0.000044951 8 1 -0.000792609 0.001674076 -0.000895209 9 1 0.000792609 -0.001674076 0.000895209 10 1 0.000187442 -0.000131855 0.001401959 11 1 -0.000846562 0.001432384 0.000044951 12 1 -0.000187442 0.000131855 -0.001401959 13 1 -0.000060019 0.000928424 -0.000626469 14 1 -0.000663796 0.000831171 -0.000534338 15 1 0.000663796 -0.000831171 0.000534338 16 1 0.000060019 -0.000928424 0.000626469 ------------------------------------------------------------------- Cartesian Forces: Max 0.015288749 RMS 0.004030855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014929800 RMS 0.001844671 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 --- -0.00555 0.00404 0.01287 0.01563 0.02195 Eigenvalues --- 0.02353 0.02504 0.02673 0.03073 0.03705 Eigenvalues --- 0.03971 0.04001 0.04230 0.04443 0.05772 Eigenvalues --- 0.06724 0.08908 0.10003 0.10108 0.10886 Eigenvalues --- 0.11331 0.12169 0.13282 0.13674 0.15999 Eigenvalues --- 0.16029 0.17001 0.21669 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38719 0.46872 0.47854 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00404 0.00063 -0.00697 0.00231 -0.00204 R6 R7 R8 R9 R10 1 0.44547 0.00266 -0.00024 0.00231 -0.00024 R11 R12 R13 R14 R15 1 0.00266 -0.00404 -0.00204 -0.00697 0.00063 R16 A1 A2 A3 A4 1 0.71007 -0.01760 0.00689 0.01079 -0.01169 A5 A6 A7 A8 A9 1 0.00882 0.00283 0.00761 -0.01638 0.01389 A10 A11 A12 A13 A14 1 -0.13998 0.13314 0.00249 0.00761 0.13314 A15 A16 A17 A18 A19 1 -0.13998 0.01389 -0.01638 0.00249 -0.01169 A20 A21 A22 A23 A24 1 0.00283 0.00882 0.00689 -0.01760 0.01079 A25 A26 A27 A28 A29 1 -0.04463 -0.08192 0.10254 -0.04463 0.10254 A30 D1 D2 D3 D4 1 -0.08192 -0.00875 -0.00195 -0.00687 -0.00008 D5 D6 D7 D8 D9 1 -0.15471 0.01165 0.01133 -0.16148 0.00488 D10 D11 D12 D13 D14 1 0.00456 0.00000 -0.03835 -0.04788 0.04788 D15 D16 D17 D18 D19 1 0.00953 0.00000 0.03835 0.00000 -0.00953 D20 D21 D22 D23 D24 1 0.15471 0.16148 -0.01133 -0.00456 -0.01165 D25 D26 D27 D28 D29 1 -0.00488 0.00687 0.00875 0.00008 0.00195 D30 D31 D32 D33 D34 1 0.11367 0.12047 0.00000 0.07746 0.03162 D35 D36 D37 D38 D39 1 -0.03162 0.04585 0.00000 -0.07746 0.00000 D40 D41 D42 1 -0.04585 -0.11367 -0.12047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03641 -0.00404 -0.01511 -0.00555 2 R2 -0.00016 0.00063 0.00000 0.00404 3 R3 -0.00054 -0.00697 0.00000 0.01287 4 R4 -0.03836 0.00231 0.00506 0.01563 5 R5 -0.00141 -0.00204 -0.00098 0.02195 6 R6 0.71249 0.44547 0.00000 0.02353 7 R7 -0.00390 0.00266 -0.00016 0.02504 8 R8 -0.00317 -0.00024 0.00000 0.02673 9 R9 -0.03836 0.00231 -0.00304 0.03073 10 R10 -0.00317 -0.00024 0.00000 0.03705 11 R11 -0.00390 0.00266 0.00168 0.03971 12 R12 0.03641 -0.00404 0.00053 0.04001 13 R13 -0.00141 -0.00204 0.00000 0.04230 14 R14 -0.00054 -0.00697 0.00000 0.04443 15 R15 -0.00016 0.00063 -0.00268 0.05772 16 R16 -0.54496 0.71007 0.00000 0.06724 17 A1 0.02136 -0.01760 0.00000 0.08908 18 A2 -0.01281 0.00689 0.00000 0.10003 19 A3 -0.01095 0.01079 0.00221 0.10108 20 A4 0.01837 -0.01169 0.00123 0.10886 21 A5 -0.01330 0.00882 0.00000 0.11331 22 A6 -0.00508 0.00283 0.00083 0.12169 23 A7 -0.10979 0.00761 0.00393 0.13282 24 A8 -0.03094 -0.01638 0.00000 0.13674 25 A9 0.01483 0.01389 0.00000 0.15999 26 A10 0.02658 -0.13998 0.00001 0.16029 27 A11 -0.00919 0.13314 0.00000 0.17001 28 A12 0.01669 0.00249 0.00038 0.21669 29 A13 -0.10979 0.00761 -0.00006 0.34284 30 A14 -0.00919 0.13314 -0.00001 0.34431 31 A15 0.02658 -0.13998 0.00000 0.34435 32 A16 0.01483 0.01389 0.00000 0.34435 33 A17 -0.03094 -0.01638 0.00000 0.34440 34 A18 0.01669 0.00249 0.00000 0.34440 35 A19 0.01837 -0.01169 -0.00026 0.34484 36 A20 -0.00508 0.00283 0.00000 0.34599 37 A21 -0.01330 0.00882 -0.00039 0.34663 38 A22 -0.01281 0.00689 0.00103 0.38719 39 A23 0.02136 -0.01760 0.00005 0.46872 40 A24 -0.01095 0.01079 0.00107 0.47854 41 A25 0.08993 -0.04463 0.00000 0.49094 42 A26 -0.05207 -0.08192 0.00000 0.49094 43 A27 0.01561 0.10254 0.000001000.00000 44 A28 0.08993 -0.04463 0.000001000.00000 45 A29 0.01561 0.10254 0.000001000.00000 46 A30 -0.05207 -0.08192 0.000001000.00000 47 D1 0.04369 -0.00875 0.000001000.00000 48 D2 0.04532 -0.00195 0.000001000.00000 49 D3 -0.00467 -0.00687 0.000001000.00000 50 D4 -0.00304 -0.00008 0.000001000.00000 51 D5 0.07402 -0.15471 0.000001000.00000 52 D6 0.09238 0.01165 0.000001000.00000 53 D7 -0.00812 0.01133 0.000001000.00000 54 D8 0.07236 -0.16148 0.000001000.00000 55 D9 0.09071 0.00488 0.000001000.00000 56 D10 -0.00979 0.00456 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01119 -0.03835 0.000001000.00000 59 D13 0.03907 -0.04788 0.000001000.00000 60 D14 -0.03907 0.04788 0.000001000.00000 61 D15 -0.02788 0.00953 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01119 0.03835 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02788 -0.00953 0.000001000.00000 66 D20 -0.07402 0.15471 0.000001000.00000 67 D21 -0.07236 0.16148 0.000001000.00000 68 D22 0.00812 -0.01133 0.000001000.00000 69 D23 0.00979 -0.00456 0.000001000.00000 70 D24 -0.09238 -0.01165 0.000001000.00000 71 D25 -0.09071 -0.00488 0.000001000.00000 72 D26 0.00467 0.00687 0.000001000.00000 73 D27 -0.04369 0.00875 0.000001000.00000 74 D28 0.00304 0.00008 0.000001000.00000 75 D29 -0.04532 0.00195 0.000001000.00000 76 D30 0.09901 0.11367 0.000001000.00000 77 D31 0.10064 0.12047 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04867 0.07746 0.000001000.00000 80 D34 0.09745 0.03162 0.000001000.00000 81 D35 -0.09745 -0.03162 0.000001000.00000 82 D36 -0.04878 0.04585 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04867 -0.07746 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04878 -0.04585 0.000001000.00000 87 D41 -0.09901 -0.11367 0.000001000.00000 88 D42 -0.10064 -0.12047 0.000001000.00000 RFO step: Lambda0=1.258452596D-02 Lambda=-2.14363806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04682938 RMS(Int)= 0.00069436 Iteration 2 RMS(Cart)= 0.00069021 RMS(Int)= 0.00017229 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60238 0.00047 0.00000 -0.00214 -0.00222 2.60017 R2 2.02328 0.00001 0.00000 0.00007 0.00007 2.02334 R3 2.02577 0.00073 0.00000 0.00062 0.00062 2.02639 R4 2.60187 0.00057 0.00000 -0.00008 -0.00012 2.60175 R5 2.03343 -0.00007 0.00000 -0.00027 -0.00027 2.03317 R6 7.95691 -0.00605 0.00000 0.16337 0.16338 8.12028 R7 2.02302 -0.00014 0.00000 0.00001 0.00001 2.02304 R8 2.02772 -0.00019 0.00000 -0.00010 -0.00010 2.02762 R9 2.60187 0.00057 0.00000 -0.00008 -0.00012 2.60175 R10 2.02772 -0.00019 0.00000 -0.00010 -0.00010 2.02762 R11 2.02302 -0.00014 0.00000 0.00001 0.00001 2.02304 R12 2.60238 0.00047 0.00000 -0.00214 -0.00222 2.60017 R13 2.03343 -0.00007 0.00000 -0.00027 -0.00027 2.03317 R14 2.02577 0.00073 0.00000 0.00062 0.00062 2.02639 R15 2.02328 0.00001 0.00000 0.00007 0.00007 2.02334 R16 9.82681 -0.01493 0.00000 0.14690 0.14695 9.97376 A1 2.11027 0.00011 0.00000 0.00173 0.00150 2.11177 A2 2.11302 0.00043 0.00000 -0.00032 -0.00023 2.11279 A3 2.05840 -0.00054 0.00000 -0.00110 -0.00096 2.05744 A4 2.21391 0.00043 0.00000 -0.00305 -0.00309 2.21083 A5 2.03422 -0.00024 0.00000 0.00188 0.00188 2.03609 A6 2.03502 -0.00019 0.00000 0.00109 0.00108 2.03611 A7 1.10280 -0.00132 0.00000 -0.00781 -0.00795 1.09485 A8 2.10909 0.00039 0.00000 -0.00054 -0.00100 2.10810 A9 2.12339 -0.00002 0.00000 -0.00069 -0.00069 2.12270 A10 1.75098 0.00203 0.00000 -0.04294 -0.04255 1.70842 A11 1.86892 0.00001 0.00000 0.04815 0.04823 1.91715 A12 2.05068 -0.00038 0.00000 0.00125 0.00170 2.05239 A13 1.10280 -0.00132 0.00000 -0.00781 -0.00795 1.09485 A14 1.86892 0.00001 0.00000 0.04815 0.04823 1.91715 A15 1.75098 0.00203 0.00000 -0.04294 -0.04255 1.70842 A16 2.12339 -0.00002 0.00000 -0.00069 -0.00069 2.12270 A17 2.10909 0.00039 0.00000 -0.00054 -0.00100 2.10810 A18 2.05068 -0.00038 0.00000 0.00125 0.00170 2.05239 A19 2.21391 0.00043 0.00000 -0.00305 -0.00309 2.21083 A20 2.03502 -0.00019 0.00000 0.00109 0.00108 2.03611 A21 2.03422 -0.00024 0.00000 0.00188 0.00188 2.03609 A22 2.11302 0.00043 0.00000 -0.00032 -0.00023 2.11279 A23 2.11027 0.00011 0.00000 0.00173 0.00150 2.11177 A24 2.05840 -0.00054 0.00000 -0.00110 -0.00096 2.05744 A25 0.80878 0.00037 0.00000 -0.00797 -0.00814 0.80064 A26 2.06253 -0.00032 0.00000 -0.03970 -0.03932 2.02321 A27 1.85001 0.00036 0.00000 0.03934 0.03951 1.88952 A28 0.80878 0.00037 0.00000 -0.00797 -0.00814 0.80064 A29 1.85001 0.00036 0.00000 0.03934 0.03951 1.88952 A30 2.06253 -0.00032 0.00000 -0.03970 -0.03932 2.02321 D1 -3.06866 -0.00097 0.00000 -0.02172 -0.02181 -3.09047 D2 0.08209 -0.00067 0.00000 -0.01107 -0.01113 0.07096 D3 0.01301 -0.00096 0.00000 -0.01546 -0.01541 -0.00240 D4 -3.11943 -0.00066 0.00000 -0.00482 -0.00473 -3.12416 D5 -1.67859 0.00178 0.00000 -0.04112 -0.04100 -1.71959 D6 3.10179 0.00021 0.00000 0.01879 0.01879 3.12059 D7 -0.03276 0.00103 0.00000 0.01542 0.01547 -0.01730 D8 1.45385 0.00148 0.00000 -0.05177 -0.05168 1.40217 D9 -0.04895 -0.00009 0.00000 0.00814 0.00811 -0.04084 D10 3.09968 0.00074 0.00000 0.00477 0.00479 3.10446 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.09285 -0.00014 0.00000 -0.02118 -0.02116 -1.11401 D13 1.05661 0.00043 0.00000 -0.02050 -0.02091 1.03571 D14 -1.05661 -0.00043 0.00000 0.02050 0.02091 -1.03571 D15 0.99214 -0.00057 0.00000 -0.00067 -0.00026 0.99188 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.09285 0.00014 0.00000 0.02118 0.02116 1.11401 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99214 0.00057 0.00000 0.00067 0.00026 -0.99188 D20 1.67859 -0.00178 0.00000 0.04112 0.04100 1.71959 D21 -1.45385 -0.00148 0.00000 0.05177 0.05168 -1.40217 D22 0.03276 -0.00103 0.00000 -0.01542 -0.01547 0.01730 D23 -3.09968 -0.00074 0.00000 -0.00477 -0.00479 -3.10446 D24 -3.10179 -0.00021 0.00000 -0.01879 -0.01879 -3.12059 D25 0.04895 0.00009 0.00000 -0.00814 -0.00811 0.04084 D26 -0.01301 0.00096 0.00000 0.01546 0.01541 0.00240 D27 3.06866 0.00097 0.00000 0.02172 0.02181 3.09047 D28 3.11943 0.00066 0.00000 0.00482 0.00473 3.12416 D29 -0.08209 0.00067 0.00000 0.01107 0.01113 -0.07096 D30 1.45325 -0.00058 0.00000 0.04058 0.04059 1.49384 D31 -1.67919 -0.00028 0.00000 0.05123 0.05127 -1.62792 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.08326 -0.00020 0.00000 0.03551 0.03561 1.11887 D34 -1.27202 0.00052 0.00000 0.03341 0.03354 -1.23848 D35 1.27202 -0.00052 0.00000 -0.03341 -0.03354 1.23848 D36 -0.78632 -0.00072 0.00000 0.00210 0.00207 -0.78424 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.08326 0.00020 0.00000 -0.03551 -0.03561 -1.11887 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.78632 0.00072 0.00000 -0.00210 -0.00207 0.78424 D41 -1.45325 0.00058 0.00000 -0.04058 -0.04059 -1.49384 D42 1.67919 0.00028 0.00000 -0.05123 -0.05127 1.62792 Item Value Threshold Converged? Maximum Force 0.014930 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.135661 0.001800 NO RMS Displacement 0.046832 0.001200 NO Predicted change in Energy= 3.415223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292386 0.041094 0.298126 2 6 0 0.326378 0.653785 1.529666 3 6 0 1.345842 1.429379 2.034327 4 6 0 1.199097 -2.681408 3.277189 5 6 0 2.218561 -1.905813 3.781850 6 6 0 2.252553 -1.293122 5.013390 7 1 0 -0.570526 -0.506078 -0.021870 8 1 0 -0.523396 0.496749 2.170598 9 1 0 3.068335 -1.748777 3.140918 10 1 0 1.435983 -1.389230 5.701757 11 1 0 3.115465 -0.745950 5.333386 12 1 0 1.108955 0.137201 -0.390241 13 1 0 1.264713 1.878576 3.002680 14 1 0 2.244652 1.609439 1.476670 15 1 0 0.300286 -2.861467 3.834846 16 1 0 1.280226 -3.130604 2.308836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375949 0.000000 3 C 2.459980 1.376785 0.000000 4 C 4.136297 3.865098 4.297070 0.000000 5 C 4.431358 3.899261 3.865098 1.376785 0.000000 6 C 5.277888 4.431358 4.136297 2.459980 1.375949 7 H 1.070706 2.134709 3.412684 4.329828 4.920016 8 H 2.092671 1.075905 2.093423 3.780503 3.985821 9 H 4.357866 3.985821 3.780503 2.093423 1.075905 10 H 5.705512 4.776137 4.626308 2.757603 2.136663 11 H 5.826067 4.920016 4.329828 3.412684 2.134709 12 H 1.072321 2.136663 2.757603 4.626308 4.776137 13 H 3.411213 2.133157 1.070545 4.568710 3.979765 14 H 2.767674 2.143795 1.072969 4.769320 4.203752 15 H 4.575293 4.203752 4.769320 1.072969 2.143795 16 H 3.883098 3.979765 4.568710 1.070545 2.133157 6 7 8 9 10 6 C 0.000000 7 H 5.826067 0.000000 8 H 4.357866 2.411390 0.000000 9 H 2.092671 4.978839 4.345623 0.000000 10 H 1.072321 6.129107 4.457036 3.058062 0.000000 11 H 1.070706 6.505601 4.978839 2.411390 1.835800 12 H 5.705512 1.835800 3.058062 4.457036 6.288830 13 H 3.883098 4.266448 2.408140 4.053375 4.241804 14 H 4.575293 3.827044 3.062957 3.837419 5.243788 15 H 2.767674 4.602220 3.837419 3.062957 2.634891 16 H 3.411213 3.968074 4.053375 2.408140 3.816878 11 12 13 14 15 11 H 0.000000 12 H 6.129107 0.000000 13 H 3.968074 3.816878 0.000000 14 H 4.602220 2.634891 1.833418 0.000000 15 H 3.827044 5.243788 4.908220 5.415768 0.000000 16 H 4.266448 4.241804 5.057029 4.908220 1.833418 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980084 0.667108 -2.357632 2 6 0 -0.946091 1.279799 -1.126092 3 6 0 0.073373 2.055393 -0.621431 4 6 0 -0.073373 -2.055393 0.621431 5 6 0 0.946091 -1.279799 1.126092 6 6 0 0.980084 -0.667108 2.357632 7 1 0 -1.842995 0.119936 -2.677628 8 1 0 -1.795866 1.122763 -0.485160 9 1 0 1.795866 -1.122763 0.485160 10 1 0 0.163514 -0.763215 3.045999 11 1 0 1.842995 -0.119936 2.677628 12 1 0 -0.163514 0.763215 -3.045999 13 1 0 -0.007756 2.504590 0.346922 14 1 0 0.972183 2.235453 -1.179088 15 1 0 -0.972183 -2.235453 1.179088 16 1 0 0.007756 -2.504590 -0.346922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7283334 1.4150072 1.1721899 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.3089548007 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.480244734 A.U. after 11 cycles Convg = 0.3149D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004862325 -0.003250992 0.012979218 2 6 -0.000845583 0.000105654 0.000526058 3 6 0.001101127 -0.007392770 0.004294613 4 6 -0.001101127 0.007392770 -0.004294613 5 6 0.000845583 -0.000105654 -0.000526058 6 6 -0.004862325 0.003250992 -0.012979218 7 1 0.000696775 -0.000996595 -0.000183474 8 1 -0.000776332 0.001455514 -0.000725747 9 1 0.000776332 -0.001455514 0.000725747 10 1 0.000255964 0.000109342 0.001142844 11 1 -0.000696775 0.000996595 0.000183474 12 1 -0.000255964 -0.000109342 -0.001142844 13 1 -0.000005812 0.001173353 -0.000672782 14 1 -0.000474610 0.000607264 -0.000285654 15 1 0.000474610 -0.000607264 0.000285654 16 1 0.000005812 -0.001173353 0.000672782 ------------------------------------------------------------------- Cartesian Forces: Max 0.012979218 RMS 0.003455866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013103369 RMS 0.001637248 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 --- -0.00509 0.00398 0.01279 0.01531 0.02180 Eigenvalues --- 0.02353 0.02496 0.02676 0.03082 0.03678 Eigenvalues --- 0.03894 0.04030 0.04256 0.04346 0.05661 Eigenvalues --- 0.06768 0.08990 0.09863 0.09910 0.11129 Eigenvalues --- 0.11489 0.12355 0.13300 0.13697 0.15996 Eigenvalues --- 0.16029 0.16970 0.21563 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38713 0.46789 0.47984 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00382 0.00057 -0.00614 0.00237 -0.00177 R6 R7 R8 R9 R10 1 0.44869 0.00239 -0.00026 0.00237 -0.00026 R11 R12 R13 R14 R15 1 0.00239 -0.00382 -0.00177 -0.00614 0.00057 R16 A1 A2 A3 A4 1 0.67225 -0.01653 0.00721 0.00938 -0.01044 A5 A6 A7 A8 A9 1 0.00814 0.00225 -0.00620 -0.01445 0.01241 A10 A11 A12 A13 A14 1 -0.13218 0.14663 0.00202 -0.00620 0.14663 A15 A16 A17 A18 A19 1 -0.13218 0.01241 -0.01445 0.00202 -0.01044 A20 A21 A22 A23 A24 1 0.00225 0.00814 0.00721 -0.01653 0.00938 A25 A26 A27 A28 A29 1 -0.05201 -0.08717 0.11581 -0.05201 0.11581 A30 D1 D2 D3 D4 1 -0.08717 -0.00788 -0.00415 -0.00612 -0.00239 D5 D6 D7 D8 D9 1 -0.16694 0.00145 0.00799 -0.17061 -0.00222 D10 D11 D12 D13 D14 1 0.00432 0.00000 -0.04504 -0.05286 0.05286 D15 D16 D17 D18 D19 1 0.00781 0.00000 0.04504 0.00000 -0.00781 D20 D21 D22 D23 D24 1 0.16694 0.17061 -0.00799 -0.00432 -0.00145 D25 D26 D27 D28 D29 1 0.00222 0.00612 0.00788 0.00239 0.00415 D30 D31 D32 D33 D34 1 0.13071 0.13444 0.00000 0.09083 0.04228 D35 D36 D37 D38 D39 1 -0.04228 0.04855 0.00000 -0.09083 0.00000 D40 D41 D42 1 -0.04855 -0.13071 -0.13444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03613 -0.00382 -0.01312 -0.00509 2 R2 -0.00008 0.00057 0.00000 0.00398 3 R3 -0.00044 -0.00614 0.00000 0.01279 4 R4 -0.03872 0.00237 -0.00427 0.01531 5 R5 -0.00137 -0.00177 -0.00118 0.02180 6 R6 0.71519 0.44869 0.00000 0.02353 7 R7 -0.00381 0.00239 -0.00023 0.02496 8 R8 -0.00310 -0.00026 0.00000 0.02676 9 R9 -0.03872 0.00237 -0.00255 0.03082 10 R10 -0.00310 -0.00026 0.00000 0.03678 11 R11 -0.00381 0.00239 -0.00178 0.03894 12 R12 0.03613 -0.00382 0.00025 0.04030 13 R13 -0.00137 -0.00177 0.00000 0.04256 14 R14 -0.00044 -0.00614 0.00000 0.04346 15 R15 -0.00008 0.00057 -0.00300 0.05661 16 R16 -0.53997 0.67225 0.00000 0.06768 17 A1 0.02311 -0.01653 0.00000 0.08990 18 A2 -0.01479 0.00721 0.00000 0.09863 19 A3 -0.01046 0.00938 0.00233 0.09910 20 A4 0.01824 -0.01044 0.00185 0.11129 21 A5 -0.01298 0.00814 0.00000 0.11489 22 A6 -0.00529 0.00225 -0.00007 0.12355 23 A7 -0.11040 -0.00620 0.00365 0.13300 24 A8 -0.03365 -0.01445 0.00000 0.13697 25 A9 0.01806 0.01241 0.00000 0.15996 26 A10 0.02710 -0.13218 0.00001 0.16029 27 A11 -0.00918 0.14663 0.00000 0.16970 28 A12 0.01589 0.00202 0.00038 0.21563 29 A13 -0.11040 -0.00620 -0.00005 0.34284 30 A14 -0.00918 0.14663 0.00000 0.34431 31 A15 0.02710 -0.13218 0.00000 0.34435 32 A16 0.01806 0.01241 0.00000 0.34435 33 A17 -0.03365 -0.01445 0.00000 0.34440 34 A18 0.01589 0.00202 0.00000 0.34440 35 A19 0.01824 -0.01044 -0.00020 0.34484 36 A20 -0.00529 0.00225 0.00000 0.34599 37 A21 -0.01298 0.00814 -0.00026 0.34663 38 A22 -0.01479 0.00721 0.00089 0.38713 39 A23 0.02311 -0.01653 0.00021 0.46789 40 A24 -0.01046 0.00938 0.00137 0.47984 41 A25 0.09126 -0.05201 0.00000 0.49094 42 A26 -0.05494 -0.08717 0.00000 0.49094 43 A27 0.01913 0.11581 0.000001000.00000 44 A28 0.09126 -0.05201 0.000001000.00000 45 A29 0.01913 0.11581 0.000001000.00000 46 A30 -0.05494 -0.08717 0.000001000.00000 47 D1 0.04320 -0.00788 0.000001000.00000 48 D2 0.04522 -0.00415 0.000001000.00000 49 D3 -0.00530 -0.00612 0.000001000.00000 50 D4 -0.00328 -0.00239 0.000001000.00000 51 D5 0.07345 -0.16694 0.000001000.00000 52 D6 0.09157 0.00145 0.000001000.00000 53 D7 -0.00703 0.00799 0.000001000.00000 54 D8 0.07135 -0.17061 0.000001000.00000 55 D9 0.08947 -0.00222 0.000001000.00000 56 D10 -0.00913 0.00432 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00772 -0.04504 0.000001000.00000 59 D13 0.03623 -0.05286 0.000001000.00000 60 D14 -0.03623 0.05286 0.000001000.00000 61 D15 -0.02851 0.00781 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00772 0.04504 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02851 -0.00781 0.000001000.00000 66 D20 -0.07345 0.16694 0.000001000.00000 67 D21 -0.07135 0.17061 0.000001000.00000 68 D22 0.00703 -0.00799 0.000001000.00000 69 D23 0.00913 -0.00432 0.000001000.00000 70 D24 -0.09157 -0.00145 0.000001000.00000 71 D25 -0.08947 0.00222 0.000001000.00000 72 D26 0.00530 0.00612 0.000001000.00000 73 D27 -0.04320 0.00788 0.000001000.00000 74 D28 0.00328 0.00239 0.000001000.00000 75 D29 -0.04522 0.00415 0.000001000.00000 76 D30 0.10109 0.13071 0.000001000.00000 77 D31 0.10311 0.13444 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04772 0.09083 0.000001000.00000 80 D34 0.09598 0.04228 0.000001000.00000 81 D35 -0.09598 -0.04228 0.000001000.00000 82 D36 -0.04826 0.04855 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04772 -0.09083 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04826 -0.04855 0.000001000.00000 87 D41 -0.10109 -0.13071 0.000001000.00000 88 D42 -0.10311 -0.13444 0.000001000.00000 RFO step: Lambda0=1.082363757D-02 Lambda=-1.75519778D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.04719883 RMS(Int)= 0.00077241 Iteration 2 RMS(Cart)= 0.00078243 RMS(Int)= 0.00019828 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60017 0.00062 0.00000 -0.00196 -0.00203 2.59814 R2 2.02334 0.00000 0.00000 0.00005 0.00005 2.02339 R3 2.02639 0.00053 0.00000 0.00055 0.00055 2.02695 R4 2.60175 0.00064 0.00000 -0.00003 -0.00002 2.60172 R5 2.03317 -0.00003 0.00000 -0.00017 -0.00017 2.03300 R6 8.12028 -0.00584 0.00000 0.15914 0.15910 8.27939 R7 2.02304 -0.00012 0.00000 0.00002 0.00002 2.02305 R8 2.02762 -0.00015 0.00000 -0.00006 -0.00006 2.02756 R9 2.60175 0.00064 0.00000 -0.00003 -0.00002 2.60172 R10 2.02762 -0.00015 0.00000 -0.00006 -0.00006 2.02756 R11 2.02304 -0.00012 0.00000 0.00002 0.00002 2.02305 R12 2.60017 0.00062 0.00000 -0.00196 -0.00203 2.59814 R13 2.03317 -0.00003 0.00000 -0.00017 -0.00017 2.03300 R14 2.02639 0.00053 0.00000 0.00055 0.00055 2.02695 R15 2.02334 0.00000 0.00000 0.00005 0.00005 2.02339 R16 9.97376 -0.01310 0.00000 0.13620 0.13626 10.11002 A1 2.11177 0.00011 0.00000 0.00170 0.00129 2.11306 A2 2.11279 0.00043 0.00000 -0.00043 -0.00019 2.11261 A3 2.05744 -0.00055 0.00000 -0.00102 -0.00086 2.05658 A4 2.21083 0.00042 0.00000 -0.00258 -0.00263 2.20819 A5 2.03609 -0.00023 0.00000 0.00162 0.00163 2.03773 A6 2.03611 -0.00018 0.00000 0.00084 0.00086 2.03697 A7 1.09485 -0.00123 0.00000 -0.01288 -0.01289 1.08196 A8 2.10810 0.00045 0.00000 -0.00026 -0.00081 2.10728 A9 2.12270 0.00004 0.00000 -0.00063 -0.00048 2.12221 A10 1.70842 0.00199 0.00000 -0.03862 -0.03820 1.67022 A11 1.91715 -0.00005 0.00000 0.05159 0.05155 1.96870 A12 2.05239 -0.00048 0.00000 0.00089 0.00130 2.05369 A13 1.09485 -0.00123 0.00000 -0.01288 -0.01289 1.08196 A14 1.91715 -0.00005 0.00000 0.05159 0.05155 1.96870 A15 1.70842 0.00199 0.00000 -0.03862 -0.03820 1.67022 A16 2.12270 0.00004 0.00000 -0.00063 -0.00048 2.12221 A17 2.10810 0.00045 0.00000 -0.00026 -0.00081 2.10728 A18 2.05239 -0.00048 0.00000 0.00089 0.00130 2.05369 A19 2.21083 0.00042 0.00000 -0.00258 -0.00263 2.20819 A20 2.03611 -0.00018 0.00000 0.00084 0.00086 2.03697 A21 2.03609 -0.00023 0.00000 0.00162 0.00163 2.03773 A22 2.11279 0.00043 0.00000 -0.00043 -0.00019 2.11261 A23 2.11177 0.00011 0.00000 0.00170 0.00129 2.11306 A24 2.05744 -0.00055 0.00000 -0.00102 -0.00086 2.05658 A25 0.80064 0.00020 0.00000 -0.01190 -0.01198 0.78867 A26 2.02321 -0.00014 0.00000 -0.03927 -0.03884 1.98437 A27 1.88952 0.00032 0.00000 0.04327 0.04337 1.93288 A28 0.80064 0.00020 0.00000 -0.01190 -0.01198 0.78867 A29 1.88952 0.00032 0.00000 0.04327 0.04337 1.93288 A30 2.02321 -0.00014 0.00000 -0.03927 -0.03884 1.98437 D1 -3.09047 -0.00059 0.00000 -0.01728 -0.01733 -3.10780 D2 0.07096 -0.00057 0.00000 -0.00987 -0.00990 0.06105 D3 -0.00240 -0.00057 0.00000 -0.01154 -0.01146 -0.01386 D4 -3.12416 -0.00055 0.00000 -0.00413 -0.00404 -3.12819 D5 -1.71959 0.00139 0.00000 -0.04775 -0.04761 -1.76720 D6 3.12059 -0.00013 0.00000 0.01119 0.01117 3.13176 D7 -0.01730 0.00064 0.00000 0.01007 0.01014 -0.00716 D8 1.40217 0.00136 0.00000 -0.05515 -0.05503 1.34714 D9 -0.04084 -0.00016 0.00000 0.00379 0.00376 -0.03708 D10 3.10446 0.00061 0.00000 0.00267 0.00272 3.10718 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.11401 -0.00012 0.00000 -0.02311 -0.02322 -1.13723 D13 1.03571 0.00035 0.00000 -0.02154 -0.02202 1.01368 D14 -1.03571 -0.00035 0.00000 0.02154 0.02202 -1.01368 D15 0.99188 -0.00047 0.00000 -0.00157 -0.00120 0.99068 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.11401 0.00012 0.00000 0.02311 0.02322 1.13723 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99188 0.00047 0.00000 0.00157 0.00120 -0.99068 D20 1.71959 -0.00139 0.00000 0.04775 0.04761 1.76720 D21 -1.40217 -0.00136 0.00000 0.05515 0.05503 -1.34714 D22 0.01730 -0.00064 0.00000 -0.01007 -0.01014 0.00716 D23 -3.10446 -0.00061 0.00000 -0.00267 -0.00272 -3.10718 D24 -3.12059 0.00013 0.00000 -0.01119 -0.01117 -3.13176 D25 0.04084 0.00016 0.00000 -0.00379 -0.00376 0.03708 D26 0.00240 0.00057 0.00000 0.01154 0.01146 0.01386 D27 3.09047 0.00059 0.00000 0.01728 0.01733 3.10780 D28 3.12416 0.00055 0.00000 0.00413 0.00404 3.12819 D29 -0.07096 0.00057 0.00000 0.00987 0.00990 -0.06105 D30 1.49384 -0.00038 0.00000 0.04786 0.04791 1.54175 D31 -1.62792 -0.00036 0.00000 0.05527 0.05534 -1.57258 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.11887 -0.00029 0.00000 0.03908 0.03931 1.15819 D34 -1.23848 0.00032 0.00000 0.03397 0.03426 -1.20422 D35 1.23848 -0.00032 0.00000 -0.03397 -0.03426 1.20422 D36 -0.78424 -0.00061 0.00000 0.00511 0.00506 -0.77919 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.11887 0.00029 0.00000 -0.03908 -0.03931 -1.15819 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.78424 0.00061 0.00000 -0.00511 -0.00506 0.77919 D41 -1.49384 0.00038 0.00000 -0.04786 -0.04791 -1.54175 D42 1.62792 0.00036 0.00000 -0.05527 -0.05534 1.57258 Item Value Threshold Converged? Maximum Force 0.013103 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.136615 0.001800 NO RMS Displacement 0.047167 0.001200 NO Predicted change in Energy= 3.016356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292323 0.071618 0.266568 2 6 0 0.339522 0.665669 1.505584 3 6 0 1.351188 1.461060 1.994857 4 6 0 1.193751 -2.713089 3.316659 5 6 0 2.205417 -1.917697 3.805932 6 6 0 2.252616 -1.323646 5.044948 7 1 0 -0.555592 -0.507729 -0.036532 8 1 0 -0.485521 0.470651 2.167893 9 1 0 3.030459 -1.722680 3.143623 10 1 0 1.460593 -1.461523 5.755011 11 1 0 3.100531 -0.744300 5.348048 12 1 0 1.084346 0.209494 -0.443496 13 1 0 1.287777 1.885558 2.975604 14 1 0 2.225452 1.680130 1.412734 15 1 0 0.319487 -2.932158 3.898781 16 1 0 1.257162 -3.137587 2.335912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374876 0.000000 3 C 2.457383 1.376773 0.000000 4 C 4.227319 3.927557 4.381263 0.000000 5 C 4.488252 3.930260 3.927557 1.376773 0.000000 6 C 5.349994 4.488252 4.227319 2.457383 1.374876 7 H 1.070734 2.134529 3.411522 4.378094 4.937176 8 H 2.092679 1.075816 2.093884 3.778335 3.953293 9 H 4.358250 3.953293 3.778335 2.093884 1.075816 10 H 5.817078 4.882559 4.763636 2.753758 2.135829 11 H 5.862866 4.937176 4.378094 3.411522 2.134529 12 H 1.072614 2.135829 2.753758 4.763636 4.882559 13 H 3.408840 2.132669 1.070553 4.612235 3.999532 14 H 2.763693 2.143474 1.072937 4.897929 4.321129 15 H 4.713426 4.321129 4.897929 1.072937 2.143474 16 H 3.938539 3.999532 4.612235 1.070553 2.132669 6 7 8 9 10 6 C 0.000000 7 H 5.862866 0.000000 8 H 4.358250 2.412805 0.000000 9 H 2.092679 4.944619 4.257331 0.000000 10 H 1.072614 6.206183 4.515315 3.058110 0.000000 11 H 1.070734 6.512826 4.944619 2.412805 1.835599 12 H 5.817078 1.835599 3.058110 4.515315 6.430813 13 H 3.938539 4.266005 2.408100 4.010555 4.354070 14 H 4.713426 3.823781 3.063082 3.901682 5.413904 15 H 2.763693 4.704287 3.901682 3.063082 2.628779 16 H 3.408840 3.978783 4.010555 2.408100 3.813242 11 12 13 14 15 11 H 0.000000 12 H 6.206183 0.000000 13 H 3.978783 3.813242 0.000000 14 H 4.704287 2.628779 1.834120 0.000000 15 H 3.823781 5.413904 5.000024 5.575512 0.000000 16 H 4.266005 4.354070 5.063806 5.000024 1.834120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980147 0.697632 -2.389190 2 6 0 -0.932947 1.291683 -1.150174 3 6 0 0.078718 2.087075 -0.660901 4 6 0 -0.078718 -2.087075 0.660901 5 6 0 0.932947 -1.291683 1.150174 6 6 0 0.980147 -0.697632 2.389190 7 1 0 -1.828061 0.118285 -2.692290 8 1 0 -1.757990 1.096665 -0.487865 9 1 0 1.757990 -1.096665 0.487865 10 1 0 0.188124 -0.835509 3.099254 11 1 0 1.828061 -0.118285 2.692290 12 1 0 -0.188124 0.835509 -3.099254 13 1 0 0.015308 2.511572 0.319846 14 1 0 0.952982 2.306144 -1.243024 15 1 0 -0.952982 -2.306144 1.243024 16 1 0 -0.015308 -2.511572 -0.319846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7434702 1.3699200 1.1392889 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.4264538363 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.477250330 A.U. after 11 cycles Convg = 0.3564D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004222238 -0.002654592 0.010939167 2 6 -0.000491009 -0.000667430 0.000961576 3 6 0.000724689 -0.006684420 0.003806266 4 6 -0.000724689 0.006684420 -0.003806266 5 6 0.000491009 0.000667430 -0.000961576 6 6 -0.004222238 0.002654592 -0.010939167 7 1 0.000550811 -0.000662546 -0.000274918 8 1 -0.000746235 0.001268783 -0.000592794 9 1 0.000746235 -0.001268783 0.000592794 10 1 0.000321790 0.000281881 0.000936558 11 1 -0.000550811 0.000662546 0.000274918 12 1 -0.000321790 -0.000281881 -0.000936558 13 1 0.000039926 0.001303427 -0.000658721 14 1 -0.000322967 0.000425179 -0.000105576 15 1 0.000322967 -0.000425179 0.000105576 16 1 -0.000039926 -0.001303427 0.000658721 ------------------------------------------------------------------- Cartesian Forces: Max 0.010939167 RMS 0.002976798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011438689 RMS 0.001457351 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 --- -0.00447 0.00393 0.01264 0.01489 0.02158 Eigenvalues --- 0.02353 0.02482 0.02653 0.03072 0.03614 Eigenvalues --- 0.03785 0.04041 0.04190 0.04290 0.05520 Eigenvalues --- 0.06767 0.09124 0.09727 0.09740 0.11376 Eigenvalues --- 0.11673 0.12523 0.13388 0.13767 0.15993 Eigenvalues --- 0.16029 0.16944 0.21438 0.34283 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38706 0.46670 0.48096 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00329 0.00049 -0.00537 0.00236 -0.00151 R6 R7 R8 R9 R10 1 0.44467 0.00213 -0.00024 0.00236 -0.00024 R11 R12 R13 R14 R15 1 0.00213 -0.00329 -0.00151 -0.00537 0.00049 R16 A1 A2 A3 A4 1 0.62531 -0.01541 0.00746 0.00799 -0.00937 A5 A6 A7 A8 A9 1 0.00746 0.00191 -0.02086 -0.01222 0.01086 A10 A11 A12 A13 A14 1 -0.12333 0.15911 0.00134 -0.02086 0.15911 A15 A16 A17 A18 A19 1 -0.12333 0.01086 -0.01222 0.00134 -0.00937 A20 A21 A22 A23 A24 1 0.00191 0.00746 0.00746 -0.01541 0.00799 A25 A26 A27 A28 A29 1 -0.06002 -0.09194 0.12983 -0.06002 0.12983 A30 D1 D2 D3 D4 1 -0.09194 -0.00624 -0.00626 -0.00496 -0.00497 D5 D6 D7 D8 D9 1 -0.18104 -0.00973 0.00200 -0.18095 -0.00963 D10 D11 D12 D13 D14 1 0.00210 0.00000 -0.05430 -0.06000 0.06000 D15 D16 D17 D18 D19 1 0.00570 0.00000 0.05430 0.00000 -0.00570 D20 D21 D22 D23 D24 1 0.18104 0.18095 -0.00200 -0.00210 0.00973 D25 D26 D27 D28 D29 1 0.00963 0.00496 0.00624 0.00497 0.00626 D30 D31 D32 D33 D34 1 0.15030 0.15028 0.00000 0.10747 0.05526 D35 D36 D37 D38 D39 1 -0.05526 0.05221 0.00000 -0.10747 0.00000 D40 D41 D42 1 -0.05221 -0.15030 -0.15028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03591 -0.00329 -0.01120 -0.00447 2 R2 0.00000 0.00049 0.00000 0.00393 3 R3 -0.00034 -0.00537 0.00000 0.01264 4 R4 -0.03910 0.00236 -0.00371 0.01489 5 R5 -0.00132 -0.00151 -0.00138 0.02158 6 R6 0.71676 0.44467 0.00000 0.02353 7 R7 -0.00372 0.00213 -0.00035 0.02482 8 R8 -0.00302 -0.00024 0.00000 0.02653 9 R9 -0.03910 0.00236 -0.00231 0.03072 10 R10 -0.00302 -0.00024 0.00000 0.03614 11 R11 -0.00372 0.00213 -0.00199 0.03785 12 R12 0.03591 -0.00329 -0.00028 0.04041 13 R13 -0.00132 -0.00151 0.00000 0.04190 14 R14 -0.00034 -0.00537 0.00000 0.04290 15 R15 0.00000 0.00049 -0.00325 0.05520 16 R16 -0.53610 0.62531 0.00000 0.06767 17 A1 0.02461 -0.01541 0.00000 0.09124 18 A2 -0.01686 0.00746 0.00237 0.09727 19 A3 -0.00967 0.00799 0.00000 0.09740 20 A4 0.01817 -0.00937 0.00239 0.11376 21 A5 -0.01276 0.00746 0.00000 0.11673 22 A6 -0.00545 0.00191 -0.00085 0.12523 23 A7 -0.11106 -0.02086 0.00318 0.13388 24 A8 -0.03612 -0.01222 0.00000 0.13767 25 A9 0.02144 0.01086 0.00000 0.15993 26 A10 0.02799 -0.12333 0.00002 0.16029 27 A11 -0.00933 0.15911 0.00000 0.16944 28 A12 0.01489 0.00134 0.00031 0.21438 29 A13 -0.11106 -0.02086 -0.00004 0.34283 30 A14 -0.00933 0.15911 0.00000 0.34431 31 A15 0.02799 -0.12333 0.00000 0.34435 32 A16 0.02144 0.01086 0.00000 0.34435 33 A17 -0.03612 -0.01222 0.00000 0.34440 34 A18 0.01489 0.00134 0.00000 0.34440 35 A19 0.01817 -0.00937 -0.00015 0.34484 36 A20 -0.00545 0.00191 0.00000 0.34599 37 A21 -0.01276 0.00746 -0.00018 0.34663 38 A22 -0.01686 0.00746 0.00075 0.38706 39 A23 0.02461 -0.01541 0.00040 0.46670 40 A24 -0.00967 0.00799 0.00161 0.48096 41 A25 0.09260 -0.06002 0.00000 0.49094 42 A26 -0.05761 -0.09194 0.00000 0.49094 43 A27 0.02284 0.12983 0.000001000.00000 44 A28 0.09260 -0.06002 0.000001000.00000 45 A29 0.02284 0.12983 0.000001000.00000 46 A30 -0.05761 -0.09194 0.000001000.00000 47 D1 0.04304 -0.00624 0.000001000.00000 48 D2 0.04523 -0.00626 0.000001000.00000 49 D3 -0.00570 -0.00496 0.000001000.00000 50 D4 -0.00352 -0.00497 0.000001000.00000 51 D5 0.07275 -0.18104 0.000001000.00000 52 D6 0.09016 -0.00973 0.000001000.00000 53 D7 -0.00621 0.00200 0.000001000.00000 54 D8 0.07047 -0.18095 0.000001000.00000 55 D9 0.08788 -0.00963 0.000001000.00000 56 D10 -0.00849 0.00210 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00429 -0.05430 0.000001000.00000 59 D13 0.03369 -0.06000 0.000001000.00000 60 D14 -0.03369 0.06000 0.000001000.00000 61 D15 -0.02940 0.00570 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00429 0.05430 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02940 -0.00570 0.000001000.00000 66 D20 -0.07275 0.18104 0.000001000.00000 67 D21 -0.07047 0.18095 0.000001000.00000 68 D22 0.00621 -0.00200 0.000001000.00000 69 D23 0.00849 -0.00210 0.000001000.00000 70 D24 -0.09016 0.00973 0.000001000.00000 71 D25 -0.08788 0.00963 0.000001000.00000 72 D26 0.00570 0.00496 0.000001000.00000 73 D27 -0.04304 0.00624 0.000001000.00000 74 D28 0.00352 0.00497 0.000001000.00000 75 D29 -0.04523 0.00626 0.000001000.00000 76 D30 0.10348 0.15030 0.000001000.00000 77 D31 0.10566 0.15028 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04673 0.10747 0.000001000.00000 80 D34 0.09457 0.05526 0.000001000.00000 81 D35 -0.09457 -0.05526 0.000001000.00000 82 D36 -0.04784 0.05221 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04673 -0.10747 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04784 -0.05221 0.000001000.00000 87 D41 -0.10348 -0.15030 0.000001000.00000 88 D42 -0.10566 -0.15028 0.000001000.00000 RFO step: Lambda0=9.191517623D-03 Lambda=-1.56968792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04739056 RMS(Int)= 0.00087222 Iteration 2 RMS(Cart)= 0.00091306 RMS(Int)= 0.00024119 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00024119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59814 0.00077 0.00000 -0.00168 -0.00175 2.59639 R2 2.02339 0.00000 0.00000 0.00003 0.00003 2.02342 R3 2.02695 0.00035 0.00000 0.00052 0.00052 2.02747 R4 2.60172 0.00069 0.00000 -0.00003 0.00002 2.60175 R5 2.03300 -0.00002 0.00000 -0.00008 -0.00008 2.03292 R6 8.27939 -0.00563 0.00000 0.15111 0.15103 8.43042 R7 2.02305 -0.00009 0.00000 0.00000 0.00000 2.02306 R8 2.02756 -0.00012 0.00000 -0.00002 -0.00002 2.02754 R9 2.60172 0.00069 0.00000 -0.00003 0.00002 2.60175 R10 2.02756 -0.00012 0.00000 -0.00002 -0.00002 2.02754 R11 2.02305 -0.00009 0.00000 0.00000 0.00000 2.02306 R12 2.59814 0.00077 0.00000 -0.00168 -0.00175 2.59639 R13 2.03300 -0.00002 0.00000 -0.00008 -0.00008 2.03292 R14 2.02695 0.00035 0.00000 0.00052 0.00052 2.02747 R15 2.02339 0.00000 0.00000 0.00003 0.00003 2.02342 R16 10.11002 -0.01144 0.00000 0.12129 0.12137 10.23139 A1 2.11306 0.00010 0.00000 0.00177 0.00119 2.11424 A2 2.11261 0.00045 0.00000 -0.00063 -0.00021 2.11239 A3 2.05658 -0.00055 0.00000 -0.00093 -0.00078 2.05580 A4 2.20819 0.00038 0.00000 -0.00215 -0.00224 2.20596 A5 2.03773 -0.00021 0.00000 0.00136 0.00139 2.03912 A6 2.03697 -0.00017 0.00000 0.00069 0.00073 2.03770 A7 1.08196 -0.00113 0.00000 -0.01782 -0.01766 1.06430 A8 2.10728 0.00049 0.00000 0.00020 -0.00043 2.10685 A9 2.12221 0.00007 0.00000 -0.00077 -0.00046 2.12176 A10 1.67022 0.00190 0.00000 -0.03425 -0.03381 1.63641 A11 1.96870 -0.00009 0.00000 0.05416 0.05398 2.02269 A12 2.05369 -0.00056 0.00000 0.00057 0.00089 2.05457 A13 1.08196 -0.00113 0.00000 -0.01782 -0.01766 1.06430 A14 1.96870 -0.00009 0.00000 0.05416 0.05398 2.02269 A15 1.67022 0.00190 0.00000 -0.03425 -0.03381 1.63641 A16 2.12221 0.00007 0.00000 -0.00077 -0.00046 2.12176 A17 2.10728 0.00049 0.00000 0.00020 -0.00043 2.10685 A18 2.05369 -0.00056 0.00000 0.00057 0.00089 2.05457 A19 2.20819 0.00038 0.00000 -0.00215 -0.00224 2.20596 A20 2.03697 -0.00017 0.00000 0.00069 0.00073 2.03770 A21 2.03773 -0.00021 0.00000 0.00136 0.00139 2.03912 A22 2.11261 0.00045 0.00000 -0.00063 -0.00021 2.11239 A23 2.11306 0.00010 0.00000 0.00177 0.00119 2.11424 A24 2.05658 -0.00055 0.00000 -0.00093 -0.00078 2.05580 A25 0.78867 0.00007 0.00000 -0.01569 -0.01564 0.77303 A26 1.98437 -0.00001 0.00000 -0.03868 -0.03818 1.94618 A27 1.93288 0.00030 0.00000 0.04711 0.04711 1.98000 A28 0.78867 0.00007 0.00000 -0.01569 -0.01564 0.77303 A29 1.93288 0.00030 0.00000 0.04711 0.04711 1.98000 A30 1.98437 -0.00001 0.00000 -0.03868 -0.03818 1.94618 D1 -3.10780 -0.00031 0.00000 -0.01348 -0.01348 -3.12128 D2 0.06105 -0.00048 0.00000 -0.00895 -0.00895 0.05210 D3 -0.01386 -0.00030 0.00000 -0.00835 -0.00825 -0.02211 D4 -3.12819 -0.00046 0.00000 -0.00382 -0.00372 -3.13191 D5 -1.76720 0.00108 0.00000 -0.05407 -0.05392 -1.82112 D6 3.13176 -0.00034 0.00000 0.00434 0.00431 3.13607 D7 -0.00716 0.00033 0.00000 0.00451 0.00459 -0.00257 D8 1.34714 0.00124 0.00000 -0.05859 -0.05844 1.28870 D9 -0.03708 -0.00018 0.00000 -0.00018 -0.00021 -0.03730 D10 3.10718 0.00049 0.00000 -0.00001 0.00007 3.10725 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.13723 -0.00012 0.00000 -0.02596 -0.02621 -1.16344 D13 1.01368 0.00027 0.00000 -0.02338 -0.02392 0.98976 D14 -1.01368 -0.00027 0.00000 0.02338 0.02392 -0.98976 D15 0.99068 -0.00039 0.00000 -0.00259 -0.00229 0.98839 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.13723 0.00012 0.00000 0.02596 0.02621 1.16344 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99068 0.00039 0.00000 0.00259 0.00229 -0.98839 D20 1.76720 -0.00108 0.00000 0.05407 0.05392 1.82112 D21 -1.34714 -0.00124 0.00000 0.05859 0.05844 -1.28870 D22 0.00716 -0.00033 0.00000 -0.00451 -0.00459 0.00257 D23 -3.10718 -0.00049 0.00000 0.00001 -0.00007 -3.10725 D24 -3.13176 0.00034 0.00000 -0.00434 -0.00431 -3.13607 D25 0.03708 0.00018 0.00000 0.00018 0.00021 0.03730 D26 0.01386 0.00030 0.00000 0.00835 0.00825 0.02211 D27 3.10780 0.00031 0.00000 0.01348 0.01348 3.12128 D28 3.12819 0.00046 0.00000 0.00382 0.00372 3.13191 D29 -0.06105 0.00048 0.00000 0.00895 0.00895 -0.05210 D30 1.54175 -0.00024 0.00000 0.05510 0.05521 1.59696 D31 -1.57258 -0.00040 0.00000 0.05963 0.05974 -1.51284 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.15819 -0.00035 0.00000 0.04384 0.04422 1.20241 D34 -1.20422 0.00016 0.00000 0.03575 0.03620 -1.16802 D35 1.20422 -0.00016 0.00000 -0.03575 -0.03620 1.16802 D36 -0.77919 -0.00051 0.00000 0.00809 0.00803 -0.77116 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.15819 0.00035 0.00000 -0.04384 -0.04422 -1.20241 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.77919 0.00051 0.00000 -0.00809 -0.00803 0.77116 D41 -1.54175 0.00024 0.00000 -0.05510 -0.05521 -1.59696 D42 1.57258 0.00040 0.00000 -0.05963 -0.05974 1.51284 Item Value Threshold Converged? Maximum Force 0.011439 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.136107 0.001800 NO RMS Displacement 0.047311 0.001200 NO Predicted change in Energy= 2.563715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294093 0.099267 0.238075 2 6 0 0.357924 0.672086 1.485290 3 6 0 1.358840 1.490838 1.957890 4 6 0 1.186099 -2.742866 3.353625 5 6 0 2.187015 -1.924114 3.826226 6 6 0 2.250846 -1.351295 5.073441 7 1 0 -0.536960 -0.512035 -0.048570 8 1 0 -0.438135 0.436146 2.169332 9 1 0 2.983074 -1.688175 3.142183 10 1 0 1.487950 -1.533548 5.805472 11 1 0 3.081899 -0.739993 5.360086 12 1 0 1.056989 0.281519 -0.493956 13 1 0 1.313798 1.893343 2.948874 14 1 0 2.205412 1.750208 1.351905 15 1 0 0.339527 -3.002237 3.959611 16 1 0 1.231141 -3.145371 2.362641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373951 0.000000 3 C 2.455183 1.376786 0.000000 4 C 4.310459 3.979755 4.461185 0.000000 5 C 4.533438 3.945353 3.979755 1.376786 0.000000 6 C 5.414220 4.533438 4.310459 2.455183 1.373951 7 H 1.070750 2.134406 3.410490 4.418198 4.942475 8 H 2.092702 1.075775 2.094326 3.761224 3.899684 9 H 4.342743 3.899684 3.761224 2.094326 1.075775 10 H 5.923453 4.980538 4.895658 2.750476 2.135099 11 H 5.891623 4.942475 4.418198 3.410490 2.134406 12 H 1.072891 2.135099 2.750476 4.895658 4.980538 13 H 3.406896 2.132427 1.070555 4.655595 4.013132 14 H 2.760320 2.143211 1.072929 5.023306 4.429814 15 H 4.844711 4.429814 5.023306 1.072929 2.143211 16 H 3.989927 4.013132 4.655595 1.070555 2.132427 6 7 8 9 10 6 C 0.000000 7 H 5.891623 0.000000 8 H 4.342743 2.414106 0.000000 9 H 2.092702 4.894370 4.142927 0.000000 10 H 1.072891 6.278022 4.561909 3.058171 0.000000 11 H 1.070750 6.511657 4.894370 2.414106 1.835421 12 H 5.923453 1.835421 3.058171 4.561909 6.569855 13 H 3.989927 4.265657 2.408397 3.956149 4.464757 14 H 4.844711 3.820954 3.063215 3.953774 5.579612 15 H 2.760320 4.799464 3.953774 3.063215 2.623571 16 H 3.406896 3.984292 3.956149 2.408397 3.810119 11 12 13 14 15 11 H 0.000000 12 H 6.278022 0.000000 13 H 3.984292 3.810119 0.000000 14 H 4.799464 2.623571 1.834605 0.000000 15 H 3.820954 5.579612 5.092886 5.733009 0.000000 16 H 4.265657 4.464757 5.073376 5.092886 1.834605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978377 0.725281 -2.417683 2 6 0 -0.914546 1.298100 -1.170468 3 6 0 0.086370 2.116852 -0.697867 4 6 0 -0.086370 -2.116852 0.697867 5 6 0 0.914546 -1.298100 1.170468 6 6 0 0.978377 -0.725281 2.417683 7 1 0 -1.809430 0.113979 -2.704328 8 1 0 -1.710604 1.062160 -0.486426 9 1 0 1.710604 -1.062160 0.486426 10 1 0 0.215481 -0.907534 3.149714 11 1 0 1.809430 -0.113979 2.704328 12 1 0 -0.215481 0.907534 -3.149714 13 1 0 0.041329 2.519357 0.293117 14 1 0 0.932943 2.376223 -1.303853 15 1 0 -0.932943 -2.376223 1.303853 16 1 0 -0.041329 -2.519357 -0.293117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7635821 1.3329273 1.1113662 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.7086334624 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.474709729 A.U. after 10 cycles Convg = 0.7407D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003747346 -0.002175480 0.009183681 2 6 -0.000266136 -0.001163429 0.001269594 3 6 0.000453373 -0.006118006 0.003379760 4 6 -0.000453373 0.006118006 -0.003379760 5 6 0.000266136 0.001163429 -0.001269594 6 6 -0.003747346 0.002175480 -0.009183681 7 1 0.000410924 -0.000414384 -0.000320202 8 1 -0.000708967 0.001113401 -0.000489218 9 1 0.000708967 -0.001113401 0.000489218 10 1 0.000397587 0.000406022 0.000765881 11 1 -0.000410924 0.000414384 0.000320202 12 1 -0.000397587 -0.000406022 -0.000765881 13 1 0.000069335 0.001333296 -0.000599115 14 1 -0.000212987 0.000302108 0.000018112 15 1 0.000212987 -0.000302108 -0.000018112 16 1 -0.000069335 -0.001333296 0.000599115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009183681 RMS 0.002588617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009974972 RMS 0.001304729 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 --- -0.00372 0.00389 0.01240 0.01439 0.02127 Eigenvalues --- 0.02353 0.02464 0.02603 0.03041 0.03508 Eigenvalues --- 0.03650 0.04029 0.04052 0.04248 0.05354 Eigenvalues --- 0.06738 0.09288 0.09562 0.09675 0.11617 Eigenvalues --- 0.11878 0.12669 0.13556 0.13887 0.15991 Eigenvalues --- 0.16029 0.16925 0.21296 0.34283 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38697 0.46515 0.48193 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00258 0.00041 -0.00474 0.00232 -0.00126 R6 R7 R8 R9 R10 1 0.43072 0.00189 -0.00020 0.00232 -0.00020 R11 R12 R13 R14 R15 1 0.00189 -0.00258 -0.00126 -0.00474 0.00041 R16 A1 A2 A3 A4 1 0.56656 -0.01443 0.00769 0.00674 -0.00849 A5 A6 A7 A8 A9 1 0.00678 0.00180 -0.03587 -0.00995 0.00939 A10 A11 A12 A13 A14 1 -0.11382 0.17035 0.00052 -0.03587 0.17035 A15 A16 A17 A18 A19 1 -0.11382 0.00939 -0.00995 0.00052 -0.00849 A20 A21 A22 A23 A24 1 0.00180 0.00678 0.00769 -0.01443 0.00674 A25 A26 A27 A28 A29 1 -0.06816 -0.09601 0.14417 -0.06816 0.14417 A30 D1 D2 D3 D4 1 -0.09601 -0.00435 -0.00801 -0.00411 -0.00777 D5 D6 D7 D8 D9 1 -0.19625 -0.02077 -0.00570 -0.19251 -0.01703 D10 D11 D12 D13 D14 1 -0.00196 0.00000 -0.06655 -0.06915 0.06915 D15 D16 D17 D18 D19 1 0.00260 0.00000 0.06655 0.00000 -0.00260 D20 D21 D22 D23 D24 1 0.19625 0.19251 0.00570 0.00196 0.02077 D25 D26 D27 D28 D29 1 0.01703 0.00411 0.00435 0.00777 0.00801 D30 D31 D32 D33 D34 1 0.17184 0.16818 0.00000 0.12796 0.07076 D35 D36 D37 D38 D39 1 -0.07076 0.05719 0.00000 -0.12796 0.00000 D40 D41 D42 1 -0.05719 -0.17184 -0.16818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03572 -0.00258 -0.00937 -0.00372 2 R2 0.00008 0.00041 0.00000 0.00389 3 R3 -0.00024 -0.00474 0.00000 0.01240 4 R4 -0.03950 0.00232 -0.00334 0.01439 5 R5 -0.00126 -0.00126 -0.00156 0.02127 6 R6 0.71712 0.43072 0.00000 0.02353 7 R7 -0.00362 0.00189 -0.00051 0.02464 8 R8 -0.00294 -0.00020 0.00000 0.02603 9 R9 -0.03950 0.00232 -0.00230 0.03041 10 R10 -0.00294 -0.00020 0.00000 0.03508 11 R11 -0.00362 0.00189 -0.00213 0.03650 12 R12 0.03572 -0.00258 -0.00067 0.04029 13 R13 -0.00126 -0.00126 0.00000 0.04052 14 R14 -0.00024 -0.00474 0.00000 0.04248 15 R15 0.00008 0.00041 -0.00340 0.05354 16 R16 -0.53350 0.56656 0.00000 0.06738 17 A1 0.02594 -0.01443 0.00000 0.09288 18 A2 -0.01905 0.00769 0.00235 0.09562 19 A3 -0.00861 0.00674 0.00000 0.09675 20 A4 0.01815 -0.00849 0.00286 0.11617 21 A5 -0.01264 0.00678 0.00000 0.11878 22 A6 -0.00556 0.00180 -0.00129 0.12669 23 A7 -0.11176 -0.03587 -0.00262 0.13556 24 A8 -0.03836 -0.00995 0.00000 0.13887 25 A9 0.02493 0.00939 0.00000 0.15991 26 A10 0.02921 -0.11382 0.00001 0.16029 27 A11 -0.00969 0.17035 0.00000 0.16925 28 A12 0.01366 0.00052 0.00016 0.21296 29 A13 -0.11176 -0.03587 -0.00001 0.34283 30 A14 -0.00969 0.17035 0.00000 0.34431 31 A15 0.02921 -0.11382 0.00000 0.34435 32 A16 0.02493 0.00939 0.00000 0.34435 33 A17 -0.03836 -0.00995 0.00000 0.34440 34 A18 0.01366 0.00052 0.00000 0.34440 35 A19 0.01815 -0.00849 -0.00011 0.34484 36 A20 -0.00556 0.00180 0.00000 0.34599 37 A21 -0.01264 0.00678 -0.00013 0.34663 38 A22 -0.01905 0.00769 0.00059 0.38697 39 A23 0.02594 -0.01443 0.00058 0.46515 40 A24 -0.00861 0.00674 0.00181 0.48193 41 A25 0.09402 -0.06816 0.00000 0.49094 42 A26 -0.06011 -0.09601 0.00000 0.49094 43 A27 0.02672 0.14417 0.000001000.00000 44 A28 0.09402 -0.06816 0.000001000.00000 45 A29 0.02672 0.14417 0.000001000.00000 46 A30 -0.06011 -0.09601 0.000001000.00000 47 D1 0.04318 -0.00435 0.000001000.00000 48 D2 0.04531 -0.00801 0.000001000.00000 49 D3 -0.00592 -0.00411 0.000001000.00000 50 D4 -0.00379 -0.00777 0.000001000.00000 51 D5 0.07191 -0.19625 0.000001000.00000 52 D6 0.08824 -0.02077 0.000001000.00000 53 D7 -0.00569 -0.00570 0.000001000.00000 54 D8 0.06967 -0.19251 0.000001000.00000 55 D9 0.08600 -0.01703 0.000001000.00000 56 D10 -0.00794 -0.00196 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00091 -0.06655 0.000001000.00000 59 D13 0.03142 -0.06915 0.000001000.00000 60 D14 -0.03142 0.06915 0.000001000.00000 61 D15 -0.03051 0.00260 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00091 0.06655 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03051 -0.00260 0.000001000.00000 66 D20 -0.07191 0.19625 0.000001000.00000 67 D21 -0.06967 0.19251 0.000001000.00000 68 D22 0.00569 0.00570 0.000001000.00000 69 D23 0.00794 0.00196 0.000001000.00000 70 D24 -0.08824 0.02077 0.000001000.00000 71 D25 -0.08600 0.01703 0.000001000.00000 72 D26 0.00592 0.00411 0.000001000.00000 73 D27 -0.04318 0.00435 0.000001000.00000 74 D28 0.00379 0.00777 0.000001000.00000 75 D29 -0.04531 0.00801 0.000001000.00000 76 D30 0.10606 0.17184 0.000001000.00000 77 D31 0.10819 0.16818 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04569 0.12796 0.000001000.00000 80 D34 0.09323 0.07076 0.000001000.00000 81 D35 -0.09323 -0.07076 0.000001000.00000 82 D36 -0.04754 0.05719 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04569 -0.12796 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04754 -0.05719 0.000001000.00000 87 D41 -0.10606 -0.17184 0.000001000.00000 88 D42 -0.10819 -0.16818 0.000001000.00000 RFO step: Lambda0=7.695580319D-03 Lambda=-1.52316736D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04741684 RMS(Int)= 0.00098844 Iteration 2 RMS(Cart)= 0.00106593 RMS(Int)= 0.00029976 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00029976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59639 0.00091 0.00000 -0.00136 -0.00144 2.59496 R2 2.02342 0.00000 0.00000 0.00001 0.00001 2.02343 R3 2.02747 0.00017 0.00000 0.00051 0.00051 2.02798 R4 2.60175 0.00071 0.00000 -0.00005 0.00005 2.60179 R5 2.03292 -0.00003 0.00000 0.00000 0.00000 2.03292 R6 8.43042 -0.00545 0.00000 0.13888 0.13875 8.56917 R7 2.02306 -0.00006 0.00000 -0.00002 -0.00002 2.02304 R8 2.02754 -0.00011 0.00000 0.00003 0.00003 2.02757 R9 2.60175 0.00071 0.00000 -0.00005 0.00005 2.60179 R10 2.02754 -0.00011 0.00000 0.00003 0.00003 2.02757 R11 2.02306 -0.00006 0.00000 -0.00002 -0.00002 2.02304 R12 2.59639 0.00091 0.00000 -0.00136 -0.00144 2.59496 R13 2.03292 -0.00003 0.00000 0.00000 0.00000 2.03292 R14 2.02747 0.00017 0.00000 0.00051 0.00051 2.02798 R15 2.02342 0.00000 0.00000 0.00001 0.00001 2.02343 R16 10.23139 -0.00997 0.00000 0.10115 0.10124 10.33264 A1 2.11424 0.00008 0.00000 0.00189 0.00114 2.11538 A2 2.11239 0.00047 0.00000 -0.00091 -0.00029 2.11211 A3 2.05580 -0.00055 0.00000 -0.00082 -0.00070 2.05510 A4 2.20596 0.00033 0.00000 -0.00178 -0.00190 2.20405 A5 2.03912 -0.00018 0.00000 0.00109 0.00115 2.04027 A6 2.03770 -0.00014 0.00000 0.00063 0.00069 2.03839 A7 1.06430 -0.00103 0.00000 -0.02246 -0.02210 1.04221 A8 2.10685 0.00050 0.00000 0.00073 0.00004 2.10689 A9 2.12176 0.00011 0.00000 -0.00104 -0.00054 2.12121 A10 1.63641 0.00176 0.00000 -0.02998 -0.02952 1.60689 A11 2.02269 -0.00011 0.00000 0.05593 0.05559 2.07828 A12 2.05457 -0.00061 0.00000 0.00031 0.00051 2.05508 A13 1.06430 -0.00103 0.00000 -0.02246 -0.02210 1.04221 A14 2.02269 -0.00011 0.00000 0.05593 0.05559 2.07828 A15 1.63641 0.00176 0.00000 -0.02998 -0.02952 1.60689 A16 2.12176 0.00011 0.00000 -0.00104 -0.00054 2.12121 A17 2.10685 0.00050 0.00000 0.00073 0.00004 2.10689 A18 2.05457 -0.00061 0.00000 0.00031 0.00051 2.05508 A19 2.20596 0.00033 0.00000 -0.00178 -0.00190 2.20405 A20 2.03770 -0.00014 0.00000 0.00063 0.00069 2.03839 A21 2.03912 -0.00018 0.00000 0.00109 0.00115 2.04027 A22 2.11239 0.00047 0.00000 -0.00091 -0.00029 2.11211 A23 2.11424 0.00008 0.00000 0.00189 0.00114 2.11538 A24 2.05580 -0.00055 0.00000 -0.00082 -0.00070 2.05510 A25 0.77303 -0.00004 0.00000 -0.01903 -0.01882 0.75421 A26 1.94618 0.00008 0.00000 -0.03793 -0.03738 1.90880 A27 1.98000 0.00030 0.00000 0.05068 0.05056 2.03056 A28 0.77303 -0.00004 0.00000 -0.01903 -0.01882 0.75421 A29 1.98000 0.00030 0.00000 0.05068 0.05056 2.03056 A30 1.94618 0.00008 0.00000 -0.03793 -0.03738 1.90880 D1 -3.12128 -0.00012 0.00000 -0.01058 -0.01054 -3.13182 D2 0.05210 -0.00040 0.00000 -0.00827 -0.00824 0.04386 D3 -0.02211 -0.00012 0.00000 -0.00617 -0.00604 -0.02816 D4 -3.13191 -0.00040 0.00000 -0.00385 -0.00374 -3.13566 D5 -1.82112 0.00082 0.00000 -0.05969 -0.05951 -1.88063 D6 3.13607 -0.00045 0.00000 -0.00128 -0.00131 3.13475 D7 -0.00257 0.00013 0.00000 -0.00068 -0.00057 -0.00314 D8 1.28870 0.00110 0.00000 -0.06199 -0.06180 1.22690 D9 -0.03730 -0.00017 0.00000 -0.00358 -0.00360 -0.04090 D10 3.10725 0.00040 0.00000 -0.00298 -0.00287 3.10439 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.16344 -0.00012 0.00000 -0.02980 -0.03018 -1.19361 D13 0.98976 0.00021 0.00000 -0.02589 -0.02646 0.96330 D14 -0.98976 -0.00021 0.00000 0.02589 0.02646 -0.96330 D15 0.98839 -0.00033 0.00000 -0.00392 -0.00372 0.98468 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.16344 0.00012 0.00000 0.02980 0.03018 1.19361 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.98839 0.00033 0.00000 0.00392 0.00372 -0.98468 D20 1.82112 -0.00082 0.00000 0.05969 0.05951 1.88063 D21 -1.28870 -0.00110 0.00000 0.06199 0.06180 -1.22690 D22 0.00257 -0.00013 0.00000 0.00068 0.00057 0.00314 D23 -3.10725 -0.00040 0.00000 0.00298 0.00287 -3.10439 D24 -3.13607 0.00045 0.00000 0.00128 0.00131 -3.13475 D25 0.03730 0.00017 0.00000 0.00358 0.00360 0.04090 D26 0.02211 0.00012 0.00000 0.00617 0.00604 0.02816 D27 3.12128 0.00012 0.00000 0.01058 0.01054 3.13182 D28 3.13191 0.00040 0.00000 0.00385 0.00374 3.13566 D29 -0.05210 0.00040 0.00000 0.00827 0.00824 -0.04386 D30 1.59696 -0.00015 0.00000 0.06201 0.06217 1.65913 D31 -1.51284 -0.00043 0.00000 0.06432 0.06447 -1.44837 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.20241 -0.00039 0.00000 0.04982 0.05038 1.25279 D34 -1.16802 0.00003 0.00000 0.03876 0.03935 -1.12867 D35 1.16802 -0.00003 0.00000 -0.03876 -0.03935 1.12867 D36 -0.77116 -0.00042 0.00000 0.01107 0.01102 -0.76013 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.20241 0.00039 0.00000 -0.04982 -0.05038 -1.25279 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.77116 0.00042 0.00000 -0.01107 -0.01102 0.76013 D41 -1.59696 0.00015 0.00000 -0.06201 -0.06217 -1.65913 D42 1.51284 0.00043 0.00000 -0.06432 -0.06447 1.44837 Item Value Threshold Converged? Maximum Force 0.009975 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.133320 0.001800 NO RMS Displacement 0.047280 0.001200 NO Predicted change in Energy= 2.088386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297910 0.123079 0.213772 2 6 0 0.381836 0.672775 1.469338 3 6 0 1.368846 1.517941 1.924433 4 6 0 1.176093 -2.769969 3.387083 5 6 0 2.163103 -1.924803 3.842178 6 6 0 2.247029 -1.375108 5.097744 7 1 0 -0.514113 -0.520201 -0.057005 8 1 0 -0.380698 0.393446 2.174896 9 1 0 2.925636 -1.645474 3.136620 10 1 0 1.518238 -1.604098 5.851471 11 1 0 3.059052 -0.731827 5.368520 12 1 0 1.026701 0.352069 -0.539956 13 1 0 1.342927 1.900858 2.923819 14 1 0 2.184617 1.818149 1.295464 15 1 0 0.360322 -3.070178 4.016052 16 1 0 1.202012 -3.152886 2.387696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373191 0.000000 3 C 2.453345 1.376810 0.000000 4 C 4.383016 4.020084 4.534607 0.000000 5 C 4.564876 3.943437 4.020084 1.376810 0.000000 6 C 5.467797 4.564876 4.383016 2.453345 1.373191 7 H 1.070753 2.134394 3.409641 4.447470 4.933965 8 H 2.092752 1.075776 2.094785 3.728295 3.824268 9 H 4.309961 3.824268 3.728295 2.094785 1.075776 10 H 6.021295 5.067411 5.019071 2.747641 2.134470 11 H 5.909839 4.933965 4.447470 3.409641 2.134394 12 H 1.073162 2.134470 2.747641 5.019071 5.067411 13 H 3.405424 2.132463 1.070547 4.696709 4.018925 14 H 2.757350 2.142926 1.072944 5.142258 4.527241 15 H 4.965694 4.527241 5.142258 1.072944 2.142926 16 H 4.034265 4.018925 4.696709 1.070547 2.132463 6 7 8 9 10 6 C 0.000000 7 H 5.909839 0.000000 8 H 4.309961 2.415353 0.000000 9 H 2.092752 4.826733 4.001743 0.000000 10 H 1.073162 6.341559 4.594926 3.058251 0.000000 11 H 1.070753 6.499893 4.826733 2.415353 1.835267 12 H 6.021295 1.835267 3.058251 4.594926 6.702129 13 H 4.034265 4.265611 2.409161 3.889309 4.570185 14 H 4.965694 3.818402 3.063335 3.991948 5.736989 15 H 2.757350 4.884343 3.991948 3.063335 2.618955 16 H 3.405424 3.981542 3.889309 2.409161 3.807425 11 12 13 14 15 11 H 0.000000 12 H 6.341559 0.000000 13 H 3.981542 3.807425 0.000000 14 H 4.884343 2.618955 1.834891 0.000000 15 H 3.818402 5.736989 5.183597 5.884334 0.000000 16 H 4.265611 4.570185 5.084055 5.183597 1.834891 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974559 0.749093 -2.441986 2 6 0 -0.890634 1.298789 -1.186420 3 6 0 0.096377 2.143955 -0.731325 4 6 0 -0.096377 -2.143955 0.731325 5 6 0 0.890634 -1.298789 1.186420 6 6 0 0.974559 -0.749093 2.441986 7 1 0 -1.786582 0.105813 -2.712763 8 1 0 -1.653167 1.019460 -0.480862 9 1 0 1.653167 -1.019460 0.480862 10 1 0 0.245769 -0.978084 3.195713 11 1 0 1.786582 -0.105813 2.712763 12 1 0 -0.245769 0.978084 -3.195713 13 1 0 0.070457 2.526872 0.268061 14 1 0 0.912147 2.444163 -1.360294 15 1 0 -0.912147 -2.444163 1.360294 16 1 0 -0.070457 -2.526872 -0.268061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7889890 1.3045130 1.0888995 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.1762198083 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.472647252 A.U. after 11 cycles Convg = 0.4161D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003432045 -0.001779825 0.007703028 2 6 -0.000165651 -0.001462456 0.001475921 3 6 0.000299989 -0.005698026 0.003005572 4 6 -0.000299989 0.005698026 -0.003005572 5 6 0.000165651 0.001462456 -0.001475921 6 6 -0.003432045 0.001779825 -0.007703028 7 1 0.000278311 -0.000234859 -0.000324272 8 1 -0.000670928 0.000988420 -0.000408302 9 1 0.000670928 -0.000988420 0.000408302 10 1 0.000483329 0.000504533 0.000617287 11 1 -0.000278311 0.000234859 0.000324272 12 1 -0.000483329 -0.000504533 -0.000617287 13 1 0.000078752 0.001286029 -0.000509141 14 1 -0.000148088 0.000241883 0.000101555 15 1 0.000148088 -0.000241883 -0.000101555 16 1 -0.000078752 -0.001286029 0.000509141 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703028 RMS 0.002281536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008729298 RMS 0.001178698 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 --- -0.00290 0.00385 0.01208 0.01380 0.02087 Eigenvalues --- 0.02353 0.02444 0.02527 0.02987 0.03365 Eigenvalues --- 0.03494 0.03877 0.03991 0.04169 0.05174 Eigenvalues --- 0.06711 0.09375 0.09420 0.09779 0.11833 Eigenvalues --- 0.12102 0.12813 0.13791 0.14056 0.15990 Eigenvalues --- 0.16030 0.16917 0.21144 0.34283 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38688 0.46327 0.48272 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00181 0.00034 -0.00426 0.00230 -0.00101 R6 R7 R8 R9 R10 1 0.40389 0.00171 -0.00015 0.00230 -0.00015 R11 R12 R13 R14 R15 1 0.00171 -0.00181 -0.00101 -0.00426 0.00034 R16 A1 A2 A3 A4 1 0.49252 -0.01367 0.00792 0.00571 -0.00778 A5 A6 A7 A8 A9 1 0.00610 0.00186 -0.05071 -0.00789 0.00814 A10 A11 A12 A13 A14 1 -0.10372 0.17997 -0.00030 -0.05071 0.17997 A15 A16 A17 A18 A19 1 -0.10372 0.00814 -0.00789 -0.00030 -0.00778 A20 A21 A22 A23 A24 1 0.00186 0.00610 0.00792 -0.01367 0.00571 A25 A26 A27 A28 A29 1 -0.07577 -0.09909 0.15803 -0.07577 0.15803 A30 D1 D2 D3 D4 1 -0.09909 -0.00271 -0.00925 -0.00409 -0.01063 D5 D6 D7 D8 D9 1 -0.21155 -0.03074 -0.01405 -0.20494 -0.02413 D10 D11 D12 D13 D14 1 -0.00744 0.00000 -0.08212 -0.07995 0.07995 D15 D16 D17 D18 D19 1 -0.00217 0.00000 0.08212 0.00000 0.00217 D20 D21 D22 D23 D24 1 0.21155 0.20494 0.01405 0.00744 0.03074 D25 D26 D27 D28 D29 1 0.02413 0.00409 0.00271 0.01063 0.00925 D30 D31 D32 D33 D34 1 0.19454 0.18800 0.00000 0.15264 0.08889 D35 D36 D37 D38 D39 1 -0.08889 0.06375 0.00000 -0.15264 0.00000 D40 D41 D42 1 -0.06375 -0.19454 -0.18800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03554 -0.00181 -0.00763 -0.00290 2 R2 0.00016 0.00034 0.00000 0.00385 3 R3 -0.00014 -0.00426 0.00000 0.01208 4 R4 -0.03989 0.00230 -0.00314 0.01380 5 R5 -0.00119 -0.00101 -0.00173 0.02087 6 R6 0.71618 0.40389 0.00000 0.02353 7 R7 -0.00353 0.00171 -0.00071 0.02444 8 R8 -0.00285 -0.00015 0.00000 0.02527 9 R9 -0.03989 0.00230 -0.00248 0.02987 10 R10 -0.00285 -0.00015 0.00000 0.03365 11 R11 -0.00353 0.00171 -0.00219 0.03494 12 R12 0.03554 -0.00181 0.00000 0.03877 13 R13 -0.00119 -0.00101 -0.00090 0.03991 14 R14 -0.00014 -0.00426 0.00000 0.04169 15 R15 0.00016 0.00034 -0.00348 0.05174 16 R16 -0.53239 0.49252 0.00000 0.06711 17 A1 0.02719 -0.01367 0.00000 0.09375 18 A2 -0.02143 0.00792 0.00233 0.09420 19 A3 -0.00731 0.00571 0.00000 0.09779 20 A4 0.01815 -0.00778 0.00324 0.11833 21 A5 -0.01258 0.00610 0.00000 0.12102 22 A6 -0.00562 0.00186 -0.00128 0.12813 23 A7 -0.11250 -0.05071 -0.00214 0.13791 24 A8 -0.04042 -0.00789 0.00000 0.14056 25 A9 0.02851 0.00814 0.00000 0.15990 26 A10 0.03073 -0.10372 0.00001 0.16030 27 A11 -0.01031 0.17997 0.00000 0.16917 28 A12 0.01218 -0.00030 -0.00004 0.21144 29 A13 -0.11250 -0.05071 0.00002 0.34283 30 A14 -0.01031 0.17997 0.00000 0.34431 31 A15 0.03073 -0.10372 0.00000 0.34435 32 A16 0.02851 0.00814 0.00000 0.34435 33 A17 -0.04042 -0.00789 0.00000 0.34440 34 A18 0.01218 -0.00030 0.00000 0.34440 35 A19 0.01815 -0.00778 -0.00009 0.34484 36 A20 -0.00562 0.00186 0.00000 0.34599 37 A21 -0.01258 0.00610 -0.00009 0.34663 38 A22 -0.02143 0.00792 0.00041 0.38688 39 A23 0.02719 -0.01367 0.00072 0.46327 40 A24 -0.00731 0.00571 0.00196 0.48272 41 A25 0.09557 -0.07577 0.00000 0.49094 42 A26 -0.06243 -0.09909 0.00000 0.49094 43 A27 0.03076 0.15803 0.000001000.00000 44 A28 0.09557 -0.07577 0.000001000.00000 45 A29 0.03076 0.15803 0.000001000.00000 46 A30 -0.06243 -0.09909 0.000001000.00000 47 D1 0.04353 -0.00271 0.000001000.00000 48 D2 0.04545 -0.00925 0.000001000.00000 49 D3 -0.00605 -0.00409 0.000001000.00000 50 D4 -0.00413 -0.01063 0.000001000.00000 51 D5 0.07092 -0.21155 0.000001000.00000 52 D6 0.08591 -0.03074 0.000001000.00000 53 D7 -0.00545 -0.01405 0.000001000.00000 54 D8 0.06889 -0.20494 0.000001000.00000 55 D9 0.08388 -0.02413 0.000001000.00000 56 D10 -0.00749 -0.00744 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00241 -0.08212 0.000001000.00000 59 D13 0.02940 -0.07995 0.000001000.00000 60 D14 -0.02940 0.07995 0.000001000.00000 61 D15 -0.03181 -0.00217 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00241 0.08212 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03181 0.00217 0.000001000.00000 66 D20 -0.07092 0.21155 0.000001000.00000 67 D21 -0.06889 0.20494 0.000001000.00000 68 D22 0.00545 0.01405 0.000001000.00000 69 D23 0.00749 0.00744 0.000001000.00000 70 D24 -0.08591 0.03074 0.000001000.00000 71 D25 -0.08388 0.02413 0.000001000.00000 72 D26 0.00605 0.00409 0.000001000.00000 73 D27 -0.04353 0.00271 0.000001000.00000 74 D28 0.00413 0.01063 0.000001000.00000 75 D29 -0.04545 0.00925 0.000001000.00000 76 D30 0.10865 0.19454 0.000001000.00000 77 D31 0.11057 0.18800 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04463 0.15264 0.000001000.00000 80 D34 0.09197 0.08889 0.000001000.00000 81 D35 -0.09197 -0.08889 0.000001000.00000 82 D36 -0.04733 0.06375 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04463 -0.15264 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04733 -0.06375 0.000001000.00000 87 D41 -0.10865 -0.19454 0.000001000.00000 88 D42 -0.11057 -0.18800 0.000001000.00000 RFO step: Lambda0=6.321854578D-03 Lambda=-1.56835897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.04728839 RMS(Int)= 0.00110877 Iteration 2 RMS(Cart)= 0.00121433 RMS(Int)= 0.00036834 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00036834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59496 0.00101 0.00000 -0.00105 -0.00114 2.59382 R2 2.02343 0.00001 0.00000 -0.00002 -0.00002 2.02341 R3 2.02798 0.00000 0.00000 0.00051 0.00051 2.02849 R4 2.60179 0.00073 0.00000 -0.00008 0.00006 2.60186 R5 2.03292 -0.00005 0.00000 0.00009 0.00009 2.03301 R6 8.56917 -0.00531 0.00000 0.12192 0.12174 8.69091 R7 2.02304 -0.00002 0.00000 -0.00003 -0.00003 2.02301 R8 2.02757 -0.00010 0.00000 0.00007 0.00007 2.02764 R9 2.60179 0.00073 0.00000 -0.00008 0.00006 2.60186 R10 2.02757 -0.00010 0.00000 0.00007 0.00007 2.02764 R11 2.02304 -0.00002 0.00000 -0.00003 -0.00003 2.02301 R12 2.59496 0.00101 0.00000 -0.00105 -0.00114 2.59382 R13 2.03292 -0.00005 0.00000 0.00009 0.00009 2.03301 R14 2.02798 0.00000 0.00000 0.00051 0.00051 2.02849 R15 2.02343 0.00001 0.00000 -0.00002 -0.00002 2.02341 R16 10.33264 -0.00873 0.00000 0.07488 0.07500 10.40764 A1 2.11538 0.00003 0.00000 0.00203 0.00113 2.11651 A2 2.11211 0.00050 0.00000 -0.00122 -0.00038 2.11173 A3 2.05510 -0.00054 0.00000 -0.00069 -0.00064 2.05446 A4 2.20405 0.00028 0.00000 -0.00144 -0.00161 2.20244 A5 2.04027 -0.00015 0.00000 0.00082 0.00090 2.04117 A6 2.03839 -0.00012 0.00000 0.00060 0.00069 2.03909 A7 1.04221 -0.00094 0.00000 -0.02664 -0.02606 1.01615 A8 2.10689 0.00047 0.00000 0.00122 0.00047 2.10736 A9 2.12121 0.00015 0.00000 -0.00137 -0.00068 2.12053 A10 1.60689 0.00159 0.00000 -0.02576 -0.02530 1.58159 A11 2.07828 -0.00010 0.00000 0.05683 0.05631 2.13459 A12 2.05508 -0.00063 0.00000 0.00014 0.00020 2.05528 A13 1.04221 -0.00094 0.00000 -0.02664 -0.02606 1.01615 A14 2.07828 -0.00010 0.00000 0.05683 0.05631 2.13459 A15 1.60689 0.00159 0.00000 -0.02576 -0.02530 1.58159 A16 2.12121 0.00015 0.00000 -0.00137 -0.00068 2.12053 A17 2.10689 0.00047 0.00000 0.00122 0.00047 2.10736 A18 2.05508 -0.00063 0.00000 0.00014 0.00020 2.05528 A19 2.20405 0.00028 0.00000 -0.00144 -0.00161 2.20244 A20 2.03839 -0.00012 0.00000 0.00060 0.00069 2.03909 A21 2.04027 -0.00015 0.00000 0.00082 0.00090 2.04117 A22 2.11211 0.00050 0.00000 -0.00122 -0.00038 2.11173 A23 2.11538 0.00003 0.00000 0.00203 0.00113 2.11651 A24 2.05510 -0.00054 0.00000 -0.00069 -0.00064 2.05446 A25 0.75421 -0.00012 0.00000 -0.02169 -0.02129 0.73292 A26 1.90880 0.00013 0.00000 -0.03693 -0.03633 1.87247 A27 2.03056 0.00031 0.00000 0.05364 0.05338 2.08394 A28 0.75421 -0.00012 0.00000 -0.02169 -0.02129 0.73292 A29 2.03056 0.00031 0.00000 0.05364 0.05338 2.08394 A30 1.90880 0.00013 0.00000 -0.03693 -0.03633 1.87247 D1 -3.13182 0.00000 0.00000 -0.00866 -0.00859 -3.14042 D2 0.04386 -0.00034 0.00000 -0.00780 -0.00774 0.03612 D3 -0.02816 -0.00001 0.00000 -0.00500 -0.00484 -0.03300 D4 -3.13566 -0.00035 0.00000 -0.00414 -0.00400 -3.13965 D5 -1.88063 0.00062 0.00000 -0.06421 -0.06401 -1.94465 D6 3.13475 -0.00048 0.00000 -0.00545 -0.00548 3.12927 D7 -0.00314 0.00001 0.00000 -0.00507 -0.00494 -0.00809 D8 1.22690 0.00096 0.00000 -0.06508 -0.06486 1.16204 D9 -0.04090 -0.00014 0.00000 -0.00632 -0.00632 -0.04722 D10 3.10439 0.00035 0.00000 -0.00594 -0.00579 3.09860 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.19361 -0.00012 0.00000 -0.03461 -0.03510 -1.22872 D13 0.96330 0.00017 0.00000 -0.02881 -0.02939 0.93392 D14 -0.96330 -0.00017 0.00000 0.02881 0.02939 -0.93392 D15 0.98468 -0.00029 0.00000 -0.00581 -0.00572 0.97896 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.19361 0.00012 0.00000 0.03461 0.03510 1.22872 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.98468 0.00029 0.00000 0.00581 0.00572 -0.97896 D20 1.88063 -0.00062 0.00000 0.06421 0.06401 1.94465 D21 -1.22690 -0.00096 0.00000 0.06508 0.06486 -1.16204 D22 0.00314 -0.00001 0.00000 0.00507 0.00494 0.00809 D23 -3.10439 -0.00035 0.00000 0.00594 0.00579 -3.09860 D24 -3.13475 0.00048 0.00000 0.00545 0.00548 -3.12927 D25 0.04090 0.00014 0.00000 0.00632 0.00632 0.04722 D26 0.02816 0.00001 0.00000 0.00500 0.00484 0.03300 D27 3.13182 0.00000 0.00000 0.00866 0.00859 3.14042 D28 3.13566 0.00035 0.00000 0.00414 0.00400 3.13965 D29 -0.04386 0.00034 0.00000 0.00780 0.00774 -0.03612 D30 1.65913 -0.00009 0.00000 0.06827 0.06847 1.72760 D31 -1.44837 -0.00043 0.00000 0.06914 0.06932 -1.37905 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.25279 -0.00042 0.00000 0.05687 0.05760 1.31039 D34 -1.12867 -0.00007 0.00000 0.04282 0.04354 -1.08513 D35 1.12867 0.00007 0.00000 -0.04282 -0.04354 1.08513 D36 -0.76013 -0.00034 0.00000 0.01406 0.01406 -0.74608 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.25279 0.00042 0.00000 -0.05687 -0.05760 -1.31039 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.76013 0.00034 0.00000 -0.01406 -0.01406 0.74608 D41 -1.65913 0.00009 0.00000 -0.06827 -0.06847 -1.72760 D42 1.44837 0.00043 0.00000 -0.06914 -0.06932 1.37905 Item Value Threshold Converged? Maximum Force 0.008729 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.127745 0.001800 NO RMS Displacement 0.047095 0.001200 NO Predicted change in Energy= 1.611475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304013 0.141955 0.194983 2 6 0 0.411314 0.667586 1.458390 3 6 0 1.381227 1.541520 1.895665 4 6 0 1.163712 -2.793548 3.415851 5 6 0 2.133624 -1.919615 3.853126 6 6 0 2.240926 -1.393983 5.116533 7 1 0 -0.486562 -0.533418 -0.060665 8 1 0 -0.313098 0.343178 2.184599 9 1 0 2.858036 -1.595206 3.126917 10 1 0 1.551397 -1.671401 5.891029 11 1 0 3.031501 -0.718611 5.372181 12 1 0 0.993542 0.419372 -0.579513 13 1 0 1.375176 1.906929 2.901881 14 1 0 2.163274 1.882387 1.244898 15 1 0 0.381665 -3.134416 4.066618 16 1 0 1.169762 -3.158958 2.409635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372589 0.000000 3 C 2.451834 1.376844 0.000000 4 C 4.441875 4.046876 4.599032 0.000000 5 C 4.580345 3.923610 4.046876 1.376844 0.000000 6 C 5.507485 4.580345 4.441875 2.451834 1.372589 7 H 1.070744 2.134507 3.408992 4.462932 4.909652 8 H 2.092818 1.075822 2.095290 3.679130 3.727018 9 H 4.258756 3.727018 3.679130 2.095290 1.075822 10 H 6.106485 5.139935 5.129790 2.745181 2.133927 11 H 5.914655 4.909652 4.462932 3.408992 2.134507 12 H 1.073430 2.133927 2.745181 5.129790 5.139935 13 H 3.404383 2.132760 1.070529 4.733220 4.015290 14 H 2.754683 2.142588 1.072980 5.251336 4.610743 15 H 5.072494 4.610743 5.251336 1.072980 2.142588 16 H 4.068198 4.015290 4.733220 1.070529 2.132760 6 7 8 9 10 6 C 0.000000 7 H 5.914655 0.000000 8 H 4.258756 2.416551 0.000000 9 H 2.092818 4.740719 3.834239 0.000000 10 H 1.073430 6.393039 4.612211 3.058337 0.000000 11 H 1.070744 6.475097 4.740719 2.416551 1.835134 12 H 6.106485 1.835134 3.058337 4.612211 6.822788 13 H 4.068198 4.265916 2.410411 3.809786 4.665887 14 H 5.072494 3.816050 3.063432 4.014767 5.881355 15 H 2.754683 4.955147 4.014767 3.063432 2.614796 16 H 3.404383 3.967273 3.809786 2.410411 3.805072 11 12 13 14 15 11 H 0.000000 12 H 6.393039 0.000000 13 H 3.967273 3.805072 0.000000 14 H 4.955147 2.614796 1.835018 0.000000 15 H 3.816050 5.881355 5.268666 6.025325 0.000000 16 H 4.265916 4.665887 5.093890 5.268666 1.835018 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968456 0.767969 -2.460775 2 6 0 -0.861155 1.293600 -1.197368 3 6 0 0.108758 2.167534 -0.760093 4 6 0 -0.108758 -2.167534 0.760093 5 6 0 0.861155 -1.293600 1.197368 6 6 0 0.968456 -0.767969 2.460775 7 1 0 -1.759031 0.092597 -2.716423 8 1 0 -1.585567 0.969192 -0.471159 9 1 0 1.585567 -0.969192 0.471159 10 1 0 0.278928 -1.045386 3.235271 11 1 0 1.759031 -0.092597 2.716423 12 1 0 -0.278928 1.045386 -3.235271 13 1 0 0.102707 2.532944 0.246123 14 1 0 0.890804 2.508401 -1.410860 15 1 0 -0.890804 -2.508401 1.410860 16 1 0 -0.102707 -2.532944 -0.246123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8194272 1.2853672 1.0724852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.8535665798 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.471065631 A.U. after 11 cycles Convg = 0.4721D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003254115 -0.001432424 0.006467337 2 6 -0.000176037 -0.001643809 0.001613032 3 6 0.000259261 -0.005416806 0.002675145 4 6 -0.000259261 0.005416806 -0.002675145 5 6 0.000176037 0.001643809 -0.001613032 6 6 -0.003254115 0.001432424 -0.006467337 7 1 0.000152386 -0.000106900 -0.000293957 8 1 -0.000639086 0.000893323 -0.000345845 9 1 0.000639086 -0.000893323 0.000345845 10 1 0.000572519 0.000597664 0.000480910 11 1 -0.000152386 0.000106900 0.000293957 12 1 -0.000572519 -0.000597664 -0.000480910 13 1 0.000068343 0.001188922 -0.000402949 14 1 -0.000126319 0.000237569 0.000161427 15 1 0.000126319 -0.000237569 -0.000161427 16 1 -0.000068343 -0.001188922 0.000402949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467337 RMS 0.002045425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007696914 RMS 0.001078480 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 --- -0.00205 0.00382 0.01169 0.01316 0.02040 Eigenvalues --- 0.02353 0.02424 0.02426 0.02908 0.03193 Eigenvalues --- 0.03322 0.03665 0.03927 0.04042 0.04993 Eigenvalues --- 0.06719 0.09310 0.09376 0.10066 0.12006 Eigenvalues --- 0.12350 0.12995 0.14066 0.14269 0.15989 Eigenvalues --- 0.16031 0.16922 0.20988 0.34283 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34662 0.38679 0.46111 0.48336 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00110 0.00028 -0.00392 0.00236 -0.00071 R6 R7 R8 R9 R10 1 0.36081 0.00157 -0.00012 0.00236 -0.00012 R11 R12 R13 R14 R15 1 0.00157 -0.00110 -0.00071 -0.00392 0.00028 R16 A1 A2 A3 A4 1 0.39958 -0.01316 0.00813 0.00493 -0.00708 A5 A6 A7 A8 A9 1 0.00533 0.00199 -0.06481 -0.00623 0.00716 A10 A11 A12 A13 A14 1 -0.09265 0.18715 -0.00099 -0.06481 0.18715 A15 A16 A17 A18 A19 1 -0.09265 0.00716 -0.00623 -0.00099 -0.00708 A20 A21 A22 A23 A24 1 0.00199 0.00533 0.00813 -0.01316 0.00493 A25 A26 A27 A28 A29 1 -0.08209 -0.10059 0.17017 -0.08209 0.17017 A30 D1 D2 D3 D4 1 -0.10059 -0.00154 -0.00992 -0.00509 -0.01347 D5 D6 D7 D8 D9 1 -0.22560 -0.03917 -0.02212 -0.21717 -0.03074 D10 D11 D12 D13 D14 1 -0.01369 0.00000 -0.10112 -0.09165 0.09165 D15 D16 D17 D18 D19 1 -0.00947 0.00000 0.10112 0.00000 0.00947 D20 D21 D22 D23 D24 1 0.22560 0.21717 0.02212 0.01369 0.03917 D25 D26 D27 D28 D29 1 0.03074 0.00509 0.00154 0.01347 0.00992 D30 D31 D32 D33 D34 1 0.21718 0.20880 0.00000 0.18129 0.10917 D35 D36 D37 D38 D39 1 -0.10917 0.07211 0.00000 -0.18129 0.00000 D40 D41 D42 1 -0.07211 -0.21718 -0.20880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03538 -0.00110 -0.00598 -0.00205 2 R2 0.00025 0.00028 0.00000 0.00382 3 R3 -0.00005 -0.00392 0.00000 0.01169 4 R4 -0.04026 0.00236 -0.00306 0.01316 5 R5 -0.00112 -0.00071 -0.00189 0.02040 6 R6 0.71390 0.36081 0.00000 0.02353 7 R7 -0.00343 0.00157 -0.00092 0.02424 8 R8 -0.00276 -0.00012 0.00000 0.02426 9 R9 -0.04026 0.00236 -0.00278 0.02908 10 R10 -0.00276 -0.00012 0.00000 0.03193 11 R11 -0.00343 0.00157 -0.00213 0.03322 12 R12 0.03538 -0.00110 0.00000 0.03665 13 R13 -0.00112 -0.00071 -0.00094 0.03927 14 R14 -0.00005 -0.00392 0.00000 0.04042 15 R15 0.00025 0.00028 -0.00351 0.04993 16 R16 -0.53298 0.39958 0.00000 0.06719 17 A1 0.02845 -0.01316 0.00233 0.09310 18 A2 -0.02405 0.00813 0.00000 0.09376 19 A3 -0.00582 0.00493 0.00000 0.10066 20 A4 0.01815 -0.00708 0.00352 0.12006 21 A5 -0.01254 0.00533 0.00000 0.12350 22 A6 -0.00565 0.00199 -0.00096 0.12995 23 A7 -0.11326 -0.06481 -0.00186 0.14066 24 A8 -0.04232 -0.00623 0.00000 0.14269 25 A9 0.03217 0.00716 0.00000 0.15989 26 A10 0.03249 -0.09265 0.00000 0.16031 27 A11 -0.01124 0.18715 0.00000 0.16922 28 A12 0.01046 -0.00099 -0.00026 0.20988 29 A13 -0.11326 -0.06481 0.00005 0.34283 30 A14 -0.01124 0.18715 0.00000 0.34431 31 A15 0.03249 -0.09265 0.00000 0.34435 32 A16 0.03217 0.00716 0.00000 0.34435 33 A17 -0.04232 -0.00623 0.00000 0.34440 34 A18 0.01046 -0.00099 0.00000 0.34440 35 A19 0.01815 -0.00708 -0.00008 0.34484 36 A20 -0.00565 0.00199 0.00000 0.34599 37 A21 -0.01254 0.00533 -0.00007 0.34662 38 A22 -0.02405 0.00813 0.00022 0.38679 39 A23 0.02845 -0.01316 0.00080 0.46111 40 A24 -0.00582 0.00493 0.00210 0.48336 41 A25 0.09733 -0.08209 0.00000 0.49094 42 A26 -0.06455 -0.10059 0.00000 0.49094 43 A27 0.03490 0.17017 0.000001000.00000 44 A28 0.09733 -0.08209 0.000001000.00000 45 A29 0.03490 0.17017 0.000001000.00000 46 A30 -0.06455 -0.10059 0.000001000.00000 47 D1 0.04403 -0.00154 0.000001000.00000 48 D2 0.04561 -0.00992 0.000001000.00000 49 D3 -0.00613 -0.00509 0.000001000.00000 50 D4 -0.00456 -0.01347 0.000001000.00000 51 D5 0.06978 -0.22560 0.000001000.00000 52 D6 0.08324 -0.03917 0.000001000.00000 53 D7 -0.00548 -0.02212 0.000001000.00000 54 D8 0.06809 -0.21717 0.000001000.00000 55 D9 0.08155 -0.03074 0.000001000.00000 56 D10 -0.00718 -0.01369 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00565 -0.10112 0.000001000.00000 59 D13 0.02762 -0.09165 0.000001000.00000 60 D14 -0.02762 0.09165 0.000001000.00000 61 D15 -0.03326 -0.00947 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00565 0.10112 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03326 0.00947 0.000001000.00000 66 D20 -0.06978 0.22560 0.000001000.00000 67 D21 -0.06809 0.21717 0.000001000.00000 68 D22 0.00548 0.02212 0.000001000.00000 69 D23 0.00718 0.01369 0.000001000.00000 70 D24 -0.08324 0.03917 0.000001000.00000 71 D25 -0.08155 0.03074 0.000001000.00000 72 D26 0.00613 0.00509 0.000001000.00000 73 D27 -0.04403 0.00154 0.000001000.00000 74 D28 0.00456 0.01347 0.000001000.00000 75 D29 -0.04561 0.00992 0.000001000.00000 76 D30 0.11105 0.21718 0.000001000.00000 77 D31 0.11262 0.20880 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04354 0.18129 0.000001000.00000 80 D34 0.09070 0.10917 0.000001000.00000 81 D35 -0.09070 -0.10917 0.000001000.00000 82 D36 -0.04717 0.07211 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04354 -0.18129 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04717 -0.07211 0.000001000.00000 87 D41 -0.11105 -0.21718 0.000001000.00000 88 D42 -0.11262 -0.20880 0.000001000.00000 RFO step: Lambda0=5.042649236D-03 Lambda=-1.66873738D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.04699406 RMS(Int)= 0.00121058 Iteration 2 RMS(Cart)= 0.00132316 RMS(Int)= 0.00043685 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00043684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59382 0.00109 0.00000 -0.00078 -0.00090 2.59292 R2 2.02341 0.00003 0.00000 -0.00003 -0.00003 2.02338 R3 2.02849 -0.00018 0.00000 0.00049 0.00049 2.02898 R4 2.60186 0.00076 0.00000 -0.00006 0.00010 2.60196 R5 2.03301 -0.00007 0.00000 0.00018 0.00018 2.03319 R6 8.69091 -0.00522 0.00000 0.09960 0.09940 8.79031 R7 2.02301 0.00003 0.00000 -0.00004 -0.00004 2.02296 R8 2.02764 -0.00011 0.00000 0.00009 0.00009 2.02773 R9 2.60186 0.00076 0.00000 -0.00006 0.00010 2.60196 R10 2.02764 -0.00011 0.00000 0.00009 0.00009 2.02773 R11 2.02301 0.00003 0.00000 -0.00004 -0.00004 2.02296 R12 2.59382 0.00109 0.00000 -0.00078 -0.00090 2.59292 R13 2.03301 -0.00007 0.00000 0.00018 0.00018 2.03319 R14 2.02849 -0.00018 0.00000 0.00049 0.00049 2.02898 R15 2.02341 0.00003 0.00000 -0.00003 -0.00003 2.02338 R16 10.40764 -0.00770 0.00000 0.04232 0.04246 10.45010 A1 2.11651 -0.00003 0.00000 0.00215 0.00112 2.11763 A2 2.11173 0.00055 0.00000 -0.00153 -0.00046 2.11127 A3 2.05446 -0.00052 0.00000 -0.00053 -0.00057 2.05389 A4 2.20244 0.00022 0.00000 -0.00111 -0.00132 2.20112 A5 2.04117 -0.00012 0.00000 0.00052 0.00061 2.04178 A6 2.03909 -0.00009 0.00000 0.00060 0.00071 2.03979 A7 1.01615 -0.00086 0.00000 -0.03013 -0.02934 0.98681 A8 2.10736 0.00042 0.00000 0.00157 0.00080 2.10816 A9 2.12053 0.00021 0.00000 -0.00167 -0.00080 2.11973 A10 1.58159 0.00140 0.00000 -0.02139 -0.02094 1.56065 A11 2.13459 -0.00005 0.00000 0.05661 0.05590 2.19050 A12 2.05528 -0.00063 0.00000 0.00010 0.00000 2.05528 A13 1.01615 -0.00086 0.00000 -0.03013 -0.02934 0.98681 A14 2.13459 -0.00005 0.00000 0.05661 0.05590 2.19050 A15 1.58159 0.00140 0.00000 -0.02139 -0.02094 1.56065 A16 2.12053 0.00021 0.00000 -0.00167 -0.00080 2.11973 A17 2.10736 0.00042 0.00000 0.00157 0.00080 2.10816 A18 2.05528 -0.00063 0.00000 0.00010 0.00000 2.05528 A19 2.20244 0.00022 0.00000 -0.00111 -0.00132 2.20112 A20 2.03909 -0.00009 0.00000 0.00060 0.00071 2.03979 A21 2.04117 -0.00012 0.00000 0.00052 0.00061 2.04178 A22 2.11173 0.00055 0.00000 -0.00153 -0.00046 2.11127 A23 2.11651 -0.00003 0.00000 0.00215 0.00112 2.11763 A24 2.05446 -0.00052 0.00000 -0.00053 -0.00057 2.05389 A25 0.73292 -0.00020 0.00000 -0.02345 -0.02284 0.71008 A26 1.87247 0.00016 0.00000 -0.03540 -0.03478 1.83769 A27 2.08394 0.00034 0.00000 0.05549 0.05508 2.13902 A28 0.73292 -0.00020 0.00000 -0.02345 -0.02284 0.71008 A29 2.08394 0.00034 0.00000 0.05549 0.05508 2.13902 A30 1.87247 0.00016 0.00000 -0.03540 -0.03478 1.83769 D1 -3.14042 0.00008 0.00000 -0.00756 -0.00747 3.13529 D2 0.03612 -0.00028 0.00000 -0.00748 -0.00741 0.02871 D3 -0.03300 0.00005 0.00000 -0.00466 -0.00447 -0.03747 D4 -3.13965 -0.00031 0.00000 -0.00458 -0.00440 3.13913 D5 -1.94465 0.00047 0.00000 -0.06725 -0.06701 -2.01166 D6 3.12927 -0.00046 0.00000 -0.00833 -0.00833 3.12094 D7 -0.00809 -0.00004 0.00000 -0.00846 -0.00830 -0.01639 D8 1.16204 0.00083 0.00000 -0.06733 -0.06708 1.09496 D9 -0.04722 -0.00009 0.00000 -0.00842 -0.00840 -0.05562 D10 3.09860 0.00032 0.00000 -0.00855 -0.00837 3.09023 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.22872 -0.00010 0.00000 -0.04017 -0.04075 -1.26947 D13 0.93392 0.00016 0.00000 -0.03170 -0.03224 0.90167 D14 -0.93392 -0.00016 0.00000 0.03170 0.03224 -0.90167 D15 0.97896 -0.00026 0.00000 -0.00847 -0.00851 0.97045 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.22872 0.00010 0.00000 0.04017 0.04075 1.26947 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97896 0.00026 0.00000 0.00847 0.00851 -0.97045 D20 1.94465 -0.00047 0.00000 0.06725 0.06701 2.01166 D21 -1.16204 -0.00083 0.00000 0.06733 0.06708 -1.09496 D22 0.00809 0.00004 0.00000 0.00846 0.00830 0.01639 D23 -3.09860 -0.00032 0.00000 0.00855 0.00837 -3.09023 D24 -3.12927 0.00046 0.00000 0.00833 0.00833 -3.12094 D25 0.04722 0.00009 0.00000 0.00842 0.00840 0.05562 D26 0.03300 -0.00005 0.00000 0.00466 0.00447 0.03747 D27 3.14042 -0.00008 0.00000 0.00756 0.00747 -3.13529 D28 3.13965 0.00031 0.00000 0.00458 0.00440 -3.13913 D29 -0.03612 0.00028 0.00000 0.00748 0.00741 -0.02871 D30 1.72760 -0.00006 0.00000 0.07339 0.07361 1.80121 D31 -1.37905 -0.00043 0.00000 0.07348 0.07367 -1.30538 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.31039 -0.00044 0.00000 0.06453 0.06541 1.37580 D34 -1.08513 -0.00017 0.00000 0.04740 0.04822 -1.03691 D35 1.08513 0.00017 0.00000 -0.04740 -0.04822 1.03691 D36 -0.74608 -0.00027 0.00000 0.01713 0.01719 -0.72889 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.31039 0.00044 0.00000 -0.06453 -0.06541 -1.37580 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.74608 0.00027 0.00000 -0.01713 -0.01719 0.72889 D41 -1.72760 0.00006 0.00000 -0.07339 -0.07361 -1.80121 D42 1.37905 0.00043 0.00000 -0.07348 -0.07367 1.30538 Item Value Threshold Converged? Maximum Force 0.007697 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.145629 0.001800 NO RMS Displacement 0.046760 0.001200 NO Predicted change in Energy= 1.145863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312573 0.154734 0.183080 2 6 0 0.446071 0.656477 1.453171 3 6 0 1.395923 1.560609 1.872904 4 6 0 1.149016 -2.812637 3.438612 5 6 0 2.098868 -1.908505 3.858345 6 6 0 2.232365 -1.406763 5.128435 7 1 0 -0.454128 -0.552595 -0.058392 8 1 0 -0.236034 0.286494 2.198451 9 1 0 2.780973 -1.538522 3.113065 10 1 0 1.586978 -1.733107 5.922022 11 1 0 2.999067 -0.699434 5.369908 12 1 0 0.957961 0.481078 -0.610507 13 1 0 1.410231 1.910429 2.884537 14 1 0 2.141816 1.941145 1.201914 15 1 0 0.403123 -3.193173 4.109601 16 1 0 1.134707 -3.162457 2.426979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372114 0.000000 3 C 2.450639 1.376898 0.000000 4 C 4.483683 4.058431 4.651632 0.000000 5 C 4.577704 3.885323 4.058431 1.376898 0.000000 6 C 5.529956 4.577704 4.483683 2.450639 1.372114 7 H 1.070726 2.134721 3.408551 4.461715 4.867968 8 H 2.092857 1.075917 2.095861 3.613997 3.609022 9 H 4.188666 3.609022 3.613997 2.095861 1.075917 10 H 6.174424 5.194460 5.223067 2.743086 2.133439 11 H 5.903391 4.867968 4.461715 3.408551 2.134721 12 H 1.073688 2.133439 2.743086 5.223067 5.194460 13 H 3.403701 2.133263 1.070505 4.762624 4.000848 14 H 2.752347 2.142207 1.073029 5.346673 4.677422 15 H 5.160838 4.677422 5.346673 1.073029 2.142207 16 H 4.088367 4.000848 4.762624 1.070505 2.133263 6 7 8 9 10 6 C 0.000000 7 H 5.903391 0.000000 8 H 4.188666 2.417638 0.000000 9 H 2.092857 4.636385 3.642737 0.000000 10 H 1.073688 6.428458 4.611631 3.058387 0.000000 11 H 1.070726 6.435259 4.636385 2.417638 1.835022 12 H 6.174424 1.835022 3.058387 4.611631 6.926198 13 H 4.088367 4.266515 2.412067 3.718390 4.746885 14 H 5.160838 3.813926 3.063515 4.021082 6.007278 15 H 2.752347 5.007964 4.021082 3.063515 2.611164 16 H 3.403701 3.938636 3.718390 2.412067 3.803015 11 12 13 14 15 11 H 0.000000 12 H 6.428458 0.000000 13 H 3.938636 3.803015 0.000000 14 H 5.007964 2.611164 1.835041 0.000000 15 H 3.813926 6.007278 5.344325 6.151334 0.000000 16 H 4.266515 4.746885 5.100926 5.344325 1.835041 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959896 0.780749 -2.472678 2 6 0 -0.826398 1.282491 -1.202587 3 6 0 0.123453 2.186623 -0.782854 4 6 0 -0.123453 -2.186623 0.782854 5 6 0 0.826398 -1.282491 1.202587 6 6 0 0.959896 -0.780749 2.472678 7 1 0 -1.726597 0.073419 -2.714150 8 1 0 -1.508504 0.912508 -0.457307 9 1 0 1.508504 -0.912508 0.457307 10 1 0 0.314508 -1.107093 3.266265 11 1 0 1.726597 -0.073419 2.714150 12 1 0 -0.314508 1.107093 -3.266265 13 1 0 0.137762 2.536443 0.228779 14 1 0 0.869347 2.567159 -1.453843 15 1 0 -0.869347 -2.567159 1.453843 16 1 0 -0.137762 -2.536443 -0.228779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8539138 1.2763548 1.0628174 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.7669292927 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.469952997 A.U. after 11 cycles Convg = 0.5013D-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 0.003180254 -0.001100521 0.005443369 2 6 -0.000282791 -0.001770115 0.001710525 3 6 0.000306665 -0.005259322 0.002381758 4 6 -0.000306665 0.005259322 -0.002381758 5 6 0.000282791 0.001770115 -0.001710525 6 6 -0.003180254 0.001100521 -0.005443369 7 1 0.000032568 -0.000016437 -0.000237336 8 1 -0.000622446 0.000830044 -0.000300853 9 1 0.000622446 -0.000830044 0.000300853 10 1 0.000652104 0.000700328 0.000356143 11 1 -0.000032568 0.000016437 0.000237336 12 1 -0.000652104 -0.000700328 -0.000356143 13 1 0.000041864 0.001067307 -0.000293064 14 1 -0.000139611 0.000273354 0.000212069 15 1 0.000139611 -0.000273354 -0.000212069 16 1 -0.000041864 -0.001067307 0.000293064 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443369 RMS 0.001872554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006852358 RMS 0.001002416 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 --- -0.00121 0.00380 0.01125 0.01249 0.01988 Eigenvalues --- 0.02306 0.02353 0.02406 0.02807 0.03004 Eigenvalues --- 0.03144 0.03424 0.03835 0.03859 0.04827 Eigenvalues --- 0.06784 0.09241 0.09393 0.10435 0.12127 Eigenvalues --- 0.12624 0.13229 0.14356 0.14515 0.15989 Eigenvalues --- 0.16033 0.16940 0.20839 0.34283 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34662 0.38672 0.45879 0.48382 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00023 -0.00369 0.00248 -0.00038 R6 R7 R8 R9 R10 1 0.29805 0.00147 -0.00009 0.00248 -0.00009 R11 R12 R13 R14 R15 1 0.00147 -0.00057 -0.00038 -0.00369 0.00023 R16 A1 A2 A3 A4 1 0.28580 -0.01281 0.00826 0.00439 -0.00621 A5 A6 A7 A8 A9 1 0.00435 0.00212 -0.07729 -0.00501 0.00642 A10 A11 A12 A13 A14 1 -0.07996 0.19041 -0.00146 -0.07729 0.19041 A15 A16 A17 A18 A19 1 -0.07996 0.00642 -0.00501 -0.00146 -0.00621 A20 A21 A22 A23 A24 1 0.00212 0.00435 0.00826 -0.01281 0.00439 A25 A26 A27 A28 A29 1 -0.08630 -0.09962 0.17873 -0.08630 0.17873 A30 D1 D2 D3 D4 1 -0.09962 -0.00088 -0.01021 -0.00704 -0.01636 D5 D6 D7 D8 D9 1 -0.23657 -0.04608 -0.02924 -0.22721 -0.03672 D10 D11 D12 D13 D14 1 -0.01988 0.00000 -0.12298 -0.10283 0.10283 D15 D16 D17 D18 D19 1 -0.02015 0.00000 0.12298 0.00000 0.02015 D20 D21 D22 D23 D24 1 0.23657 0.22721 0.02924 0.01988 0.04608 D25 D26 D27 D28 D29 1 0.03672 0.00704 0.00088 0.01636 0.01021 D30 D31 D32 D33 D34 1 0.23767 0.22835 0.00000 0.21258 0.13022 D35 D36 D37 D38 D39 1 -0.13022 0.08235 0.00000 -0.21258 0.00000 D40 D41 D42 1 -0.08235 -0.23767 -0.22835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03523 -0.00057 -0.00441 -0.00121 2 R2 0.00034 0.00023 0.00000 0.00380 3 R3 0.00005 -0.00369 0.00000 0.01125 4 R4 -0.04061 0.00248 -0.00303 0.01249 5 R5 -0.00105 -0.00038 -0.00203 0.01988 6 R6 0.71029 0.29805 0.00000 0.02306 7 R7 -0.00332 0.00147 0.00000 0.02353 8 R8 -0.00267 -0.00009 -0.00111 0.02406 9 R9 -0.04061 0.00248 -0.00310 0.02807 10 R10 -0.00267 -0.00009 0.00000 0.03004 11 R11 -0.00332 0.00147 -0.00193 0.03144 12 R12 0.03523 -0.00057 0.00000 0.03424 13 R13 -0.00105 -0.00038 -0.00081 0.03835 14 R14 0.00005 -0.00369 0.00000 0.03859 15 R15 0.00034 0.00023 -0.00352 0.04827 16 R16 -0.53544 0.28580 0.00000 0.06784 17 A1 0.02981 -0.01281 0.00235 0.09241 18 A2 -0.02689 0.00826 0.00000 0.09393 19 A3 -0.00423 0.00439 0.00000 0.10435 20 A4 0.01812 -0.00621 0.00366 0.12127 21 A5 -0.01250 0.00435 0.00000 0.12624 22 A6 -0.00565 0.00212 -0.00058 0.13229 23 A7 -0.11403 -0.07729 -0.00173 0.14356 24 A8 -0.04407 -0.00501 0.00000 0.14515 25 A9 0.03586 0.00642 0.00000 0.15989 26 A10 0.03443 -0.07996 -0.00002 0.16033 27 A11 -0.01249 0.19041 0.00000 0.16940 28 A12 0.00852 -0.00146 -0.00047 0.20839 29 A13 -0.11403 -0.07729 0.00009 0.34283 30 A14 -0.01249 0.19041 -0.00001 0.34431 31 A15 0.03443 -0.07996 0.00000 0.34435 32 A16 0.03586 0.00642 0.00000 0.34435 33 A17 -0.04407 -0.00501 0.00000 0.34440 34 A18 0.00852 -0.00146 0.00000 0.34440 35 A19 0.01812 -0.00621 -0.00008 0.34484 36 A20 -0.00565 0.00212 0.00000 0.34599 37 A21 -0.01250 0.00435 -0.00006 0.34662 38 A22 -0.02689 0.00826 0.00002 0.38672 39 A23 0.02981 -0.01281 0.00082 0.45879 40 A24 -0.00423 0.00439 0.00221 0.48382 41 A25 0.09929 -0.08630 0.00000 0.49094 42 A26 -0.06645 -0.09962 0.00000 0.49094 43 A27 0.03910 0.17873 0.000001000.00000 44 A28 0.09929 -0.08630 0.000001000.00000 45 A29 0.03910 0.17873 0.000001000.00000 46 A30 -0.06645 -0.09962 0.000001000.00000 47 D1 0.04459 -0.00088 0.000001000.00000 48 D2 0.04573 -0.01021 0.000001000.00000 49 D3 -0.00622 -0.00704 0.000001000.00000 50 D4 -0.00508 -0.01636 0.000001000.00000 51 D5 0.06848 -0.23657 0.000001000.00000 52 D6 0.08031 -0.04608 0.000001000.00000 53 D7 -0.00577 -0.02924 0.000001000.00000 54 D8 0.06721 -0.22721 0.000001000.00000 55 D9 0.07905 -0.03672 0.000001000.00000 56 D10 -0.00703 -0.01988 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00873 -0.12298 0.000001000.00000 59 D13 0.02608 -0.10283 0.000001000.00000 60 D14 -0.02608 0.10283 0.000001000.00000 61 D15 -0.03481 -0.02015 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00873 0.12298 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03481 0.02015 0.000001000.00000 66 D20 -0.06848 0.23657 0.000001000.00000 67 D21 -0.06721 0.22721 0.000001000.00000 68 D22 0.00577 0.02924 0.000001000.00000 69 D23 0.00703 0.01988 0.000001000.00000 70 D24 -0.08031 0.04608 0.000001000.00000 71 D25 -0.07905 0.03672 0.000001000.00000 72 D26 0.00622 0.00704 0.000001000.00000 73 D27 -0.04459 0.00088 0.000001000.00000 74 D28 0.00508 0.01636 0.000001000.00000 75 D29 -0.04573 0.01021 0.000001000.00000 76 D30 0.11301 0.23767 0.000001000.00000 77 D31 0.11415 0.22835 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04240 0.21258 0.000001000.00000 80 D34 0.08935 0.13022 0.000001000.00000 81 D35 -0.08935 -0.13022 0.000001000.00000 82 D36 -0.04695 0.08235 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04240 -0.21258 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04695 -0.08235 0.000001000.00000 87 D41 -0.11301 -0.23767 0.000001000.00000 88 D42 -0.11415 -0.22835 0.000001000.00000 RFO step: Lambda0=3.845550530D-03 Lambda=-1.78283653D-03. 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)= 0.04650785 RMS(Int)= 0.00126396 Iteration 2 RMS(Cart)= 0.00135879 RMS(Int)= 0.00049110 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00049110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59292 0.00112 0.00000 -0.00059 -0.00073 2.59219 R2 2.02338 0.00004 0.00000 -0.00004 -0.00004 2.02334 R3 2.02898 -0.00034 0.00000 0.00043 0.00043 2.02940 R4 2.60196 0.00080 0.00000 0.00000 0.00017 2.60213 R5 2.03319 -0.00010 0.00000 0.00027 0.00027 2.03346 R6 8.79031 -0.00519 0.00000 0.07178 0.07157 8.86188 R7 2.02296 0.00007 0.00000 -0.00004 -0.00004 2.02292 R8 2.02773 -0.00013 0.00000 0.00010 0.00010 2.02783 R9 2.60196 0.00080 0.00000 0.00000 0.00017 2.60213 R10 2.02773 -0.00013 0.00000 0.00010 0.00010 2.02783 R11 2.02296 0.00007 0.00000 -0.00004 -0.00004 2.02292 R12 2.59292 0.00112 0.00000 -0.00059 -0.00073 2.59219 R13 2.03319 -0.00010 0.00000 0.00027 0.00027 2.03346 R14 2.02898 -0.00034 0.00000 0.00043 0.00043 2.02940 R15 2.02338 0.00004 0.00000 -0.00004 -0.00004 2.02334 R16 10.45010 -0.00685 0.00000 0.00513 0.00530 10.45540 A1 2.11763 -0.00011 0.00000 0.00214 0.00105 2.11868 A2 2.11127 0.00061 0.00000 -0.00176 -0.00051 2.11076 A3 2.05389 -0.00050 0.00000 -0.00033 -0.00048 2.05341 A4 2.20112 0.00018 0.00000 -0.00075 -0.00096 2.20016 A5 2.04178 -0.00009 0.00000 0.00017 0.00027 2.04205 A6 2.03979 -0.00008 0.00000 0.00059 0.00070 2.04049 A7 0.98681 -0.00078 0.00000 -0.03256 -0.03161 0.95520 A8 2.10816 0.00034 0.00000 0.00174 0.00097 2.10913 A9 2.11973 0.00027 0.00000 -0.00189 -0.00086 2.11887 A10 1.56065 0.00121 0.00000 -0.01671 -0.01630 1.54435 A11 2.19050 0.00001 0.00000 0.05489 0.05401 2.24451 A12 2.05528 -0.00061 0.00000 0.00016 -0.00010 2.05518 A13 0.98681 -0.00078 0.00000 -0.03256 -0.03161 0.95520 A14 2.19050 0.00001 0.00000 0.05489 0.05401 2.24451 A15 1.56065 0.00121 0.00000 -0.01671 -0.01630 1.54435 A16 2.11973 0.00027 0.00000 -0.00189 -0.00086 2.11887 A17 2.10816 0.00034 0.00000 0.00174 0.00097 2.10913 A18 2.05528 -0.00061 0.00000 0.00016 -0.00010 2.05518 A19 2.20112 0.00018 0.00000 -0.00075 -0.00096 2.20016 A20 2.03979 -0.00008 0.00000 0.00059 0.00070 2.04049 A21 2.04178 -0.00009 0.00000 0.00017 0.00027 2.04205 A22 2.11127 0.00061 0.00000 -0.00176 -0.00051 2.11076 A23 2.11763 -0.00011 0.00000 0.00214 0.00105 2.11868 A24 2.05389 -0.00050 0.00000 -0.00033 -0.00048 2.05341 A25 0.71008 -0.00026 0.00000 -0.02418 -0.02339 0.68668 A26 1.83769 0.00016 0.00000 -0.03303 -0.03241 1.80528 A27 2.13902 0.00036 0.00000 0.05566 0.05510 2.19411 A28 0.71008 -0.00026 0.00000 -0.02418 -0.02339 0.68668 A29 2.13902 0.00036 0.00000 0.05566 0.05510 2.19411 A30 1.83769 0.00016 0.00000 -0.03303 -0.03241 1.80528 D1 3.13529 0.00013 0.00000 -0.00698 -0.00690 3.12840 D2 0.02871 -0.00024 0.00000 -0.00730 -0.00723 0.02148 D3 -0.03747 0.00009 0.00000 -0.00486 -0.00464 -0.04211 D4 3.13913 -0.00028 0.00000 -0.00519 -0.00496 3.13417 D5 -2.01166 0.00035 0.00000 -0.06840 -0.06813 -2.07978 D6 3.12094 -0.00042 0.00000 -0.01027 -0.01024 3.11070 D7 -0.01639 -0.00004 0.00000 -0.01078 -0.01060 -0.02700 D8 1.09496 0.00072 0.00000 -0.06808 -0.06781 1.02716 D9 -0.05562 -0.00005 0.00000 -0.00996 -0.00992 -0.06554 D10 3.09023 0.00033 0.00000 -0.01047 -0.01029 3.07994 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.26947 -0.00008 0.00000 -0.04595 -0.04659 -1.31606 D13 0.90167 0.00016 0.00000 -0.03393 -0.03441 0.86727 D14 -0.90167 -0.00016 0.00000 0.03393 0.03441 -0.86727 D15 0.97045 -0.00024 0.00000 -0.01201 -0.01218 0.95827 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.26947 0.00008 0.00000 0.04595 0.04659 1.31606 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.97045 0.00024 0.00000 0.01201 0.01218 -0.95827 D20 2.01166 -0.00035 0.00000 0.06840 0.06813 2.07978 D21 -1.09496 -0.00072 0.00000 0.06808 0.06781 -1.02716 D22 0.01639 0.00004 0.00000 0.01078 0.01060 0.02700 D23 -3.09023 -0.00033 0.00000 0.01047 0.01029 -3.07994 D24 -3.12094 0.00042 0.00000 0.01027 0.01024 -3.11070 D25 0.05562 0.00005 0.00000 0.00996 0.00992 0.06554 D26 0.03747 -0.00009 0.00000 0.00486 0.00464 0.04211 D27 -3.13529 -0.00013 0.00000 0.00698 0.00690 -3.12840 D28 -3.13913 0.00028 0.00000 0.00519 0.00496 -3.13417 D29 -0.02871 0.00024 0.00000 0.00730 0.00723 -0.02148 D30 1.80121 -0.00006 0.00000 0.07668 0.07688 1.87808 D31 -1.30538 -0.00043 0.00000 0.07635 0.07655 -1.22883 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.37580 -0.00048 0.00000 0.07196 0.07295 1.44874 D34 -1.03691 -0.00027 0.00000 0.05162 0.05247 -0.98444 D35 1.03691 0.00027 0.00000 -0.05162 -0.05247 0.98444 D36 -0.72889 -0.00021 0.00000 0.02034 0.02048 -0.70841 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.37580 0.00048 0.00000 -0.07196 -0.07295 -1.44874 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.72889 0.00021 0.00000 -0.02034 -0.02048 0.70841 D41 -1.80121 0.00006 0.00000 -0.07668 -0.07688 -1.87808 D42 1.30538 0.00043 0.00000 -0.07635 -0.07655 1.22883 Item Value Threshold Converged? Maximum Force 0.006852 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.159789 0.001800 NO RMS Displacement 0.046269 0.001200 NO Predicted change in Energy= 7.086745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323545 0.160481 0.179102 2 6 0 0.485265 0.639606 1.454218 3 6 0 1.412710 1.574166 1.857380 4 6 0 1.132229 -2.826194 3.454136 5 6 0 2.059674 -1.891634 3.857298 6 6 0 2.221394 -1.412509 5.132413 7 1 0 -0.417299 -0.577986 -0.049420 8 1 0 -0.151478 0.225155 2.216252 9 1 0 2.696416 -1.477184 3.095264 10 1 0 1.624073 -1.786633 5.942680 11 1 0 2.962238 -0.674042 5.360936 12 1 0 0.920866 0.534604 -0.631164 13 1 0 1.447259 1.910371 2.873109 14 1 0 2.120960 1.992424 1.168216 15 1 0 0.423979 -3.244453 4.143300 16 1 0 1.097680 -3.162399 2.438407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371727 0.000000 3 C 2.449776 1.376988 0.000000 4 C 4.505557 4.053394 4.689506 0.000000 5 C 4.555704 3.828934 4.053394 1.376988 0.000000 6 C 5.532759 4.555704 4.505557 2.449776 1.371727 7 H 1.070703 2.134966 3.408310 4.441889 4.808691 8 H 2.092799 1.076061 2.096498 3.534260 3.473186 9 H 4.100788 3.473186 3.534260 2.096498 1.076061 10 H 6.221049 5.227792 5.294272 2.741432 2.132977 11 H 5.874566 4.808691 4.441889 3.408310 2.134966 12 H 1.073915 2.132977 2.741432 5.294272 5.227792 13 H 3.403310 2.133899 1.070483 4.782456 3.974786 14 H 2.750466 2.141824 1.073082 5.424215 4.724492 15 H 5.226712 4.724492 5.424215 1.073082 2.141824 16 H 4.092099 3.974786 4.782456 1.070483 2.133899 6 7 8 9 10 6 C 0.000000 7 H 5.874566 0.000000 8 H 4.100788 2.418463 0.000000 9 H 2.092799 4.515840 3.432364 0.000000 10 H 1.073915 6.444632 4.591964 3.058342 0.000000 11 H 1.070703 6.379846 4.515840 2.418463 1.834930 12 H 6.221049 1.834930 3.058342 4.591964 7.007001 13 H 4.092099 4.267279 2.413995 3.617357 4.808468 14 H 5.226712 3.812139 3.063591 4.010342 6.109310 15 H 2.750466 5.039512 4.010342 3.063591 2.608301 16 H 3.403310 3.894051 3.617357 2.413995 3.801283 11 12 13 14 15 11 H 0.000000 12 H 6.444632 0.000000 13 H 3.894051 3.801283 0.000000 14 H 5.039512 2.608301 1.835011 0.000000 15 H 3.812139 6.109310 5.406726 6.257455 0.000000 16 H 4.267279 4.808468 5.103349 5.406726 1.835011 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948925 0.786495 -2.476656 2 6 0 -0.787204 1.265620 -1.201540 3 6 0 0.140241 2.200180 -0.798378 4 6 0 -0.140241 -2.200180 0.798378 5 6 0 0.787204 -1.265620 1.201540 6 6 0 0.948925 -0.786495 2.476656 7 1 0 -1.689768 0.048028 -2.705178 8 1 0 -1.423947 0.851169 -0.439506 9 1 0 1.423947 -0.851169 0.439506 10 1 0 0.351603 -1.160618 3.286922 11 1 0 1.689768 -0.048028 2.705178 12 1 0 -0.351603 1.160618 -3.286922 13 1 0 0.174789 2.536385 0.217351 14 1 0 0.848491 2.618438 -1.487542 15 1 0 -0.848491 -2.618438 1.487542 16 1 0 -0.174789 -2.536385 -0.217351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908584 1.2782424 1.0604985 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.9374452978 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.469277092 A.U. after 11 cycles Convg = 0.5193D-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 0.003168528 -0.000761487 0.004604756 2 6 -0.000478032 -0.001874099 0.001786742 3 6 0.000401175 -0.005202407 0.002119820 4 6 -0.000401175 0.005202407 -0.002119820 5 6 0.000478032 0.001874099 -0.001786742 6 6 -0.003168528 0.000761487 -0.004604756 7 1 -0.000080758 0.000046880 -0.000165261 8 1 -0.000632629 0.000802442 -0.000274964 9 1 0.000632629 -0.000802442 0.000274964 10 1 0.000703005 0.000818805 0.000252139 11 1 0.000080758 -0.000046880 0.000165261 12 1 -0.000703005 -0.000818805 -0.000252139 13 1 0.000005877 0.000938950 -0.000189993 14 1 -0.000171714 0.000327910 0.000263117 15 1 0.000171714 -0.000327910 -0.000263117 16 1 -0.000005877 -0.000938950 0.000189993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202407 RMS 0.001755753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006149190 RMS 0.000946211 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 24 25 26 Eigenvalues --- -0.00035 0.00379 0.01075 0.01184 0.01938 Eigenvalues --- 0.02173 0.02353 0.02391 0.02693 0.02807 Eigenvalues --- 0.02972 0.03166 0.03626 0.03718 0.04687 Eigenvalues --- 0.06914 0.09225 0.09463 0.10849 0.12216 Eigenvalues --- 0.12924 0.13503 0.14642 0.14781 0.15990 Eigenvalues --- 0.16036 0.16972 0.20705 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34662 0.38667 0.45645 0.48411 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00035 0.00019 -0.00352 0.00264 -0.00006 R6 R7 R8 R9 R10 1 0.21399 0.00139 -0.00009 0.00264 -0.00009 R11 R12 R13 R14 R15 1 0.00139 -0.00035 -0.00006 -0.00352 0.00019 R16 A1 A2 A3 A4 1 0.15489 -0.01252 0.00824 0.00406 -0.00495 A5 A6 A7 A8 A9 1 0.00304 0.00218 -0.08679 -0.00412 0.00574 A10 A11 A12 A13 A14 1 -0.06531 0.18786 -0.00168 -0.08679 0.18786 A15 A16 A17 A18 A19 1 -0.06531 0.00574 -0.00412 -0.00168 -0.00495 A20 A21 A22 A23 A24 1 0.00218 0.00304 0.00824 -0.01252 0.00406 A25 A26 A27 A28 A29 1 -0.08772 -0.09517 0.18150 -0.08772 0.18150 A30 D1 D2 D3 D4 1 -0.09517 -0.00067 -0.01055 -0.00972 -0.01960 D5 D6 D7 D8 D9 1 -0.24227 -0.05174 -0.03492 -0.23238 -0.04185 D10 D11 D12 D13 D14 1 -0.02503 0.00000 -0.14592 -0.11144 0.11144 D15 D16 D17 D18 D19 1 -0.03448 0.00000 0.14592 0.00000 0.03448 D20 D21 D22 D23 D24 1 0.24227 0.23238 0.03492 0.02503 0.05174 D25 D26 D27 D28 D29 1 0.04185 0.00972 0.00067 0.01960 0.01055 D30 D31 D32 D33 D34 1 0.25284 0.24296 0.00000 0.24363 0.14939 D35 D36 D37 D38 D39 1 -0.14939 0.09424 0.00000 -0.24363 0.00000 D40 D41 D42 1 -0.09424 -0.25284 -0.24296 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03511 -0.00035 -0.00295 -0.00035 2 R2 0.00044 0.00019 0.00000 0.00379 3 R3 0.00015 -0.00352 0.00000 0.01075 4 R4 -0.04094 0.00264 -0.00295 0.01184 5 R5 -0.00097 -0.00006 -0.00211 0.01938 6 R6 0.70557 0.21399 0.00000 0.02173 7 R7 -0.00322 0.00139 0.00000 0.02353 8 R8 -0.00257 -0.00009 -0.00127 0.02391 9 R9 -0.04094 0.00264 -0.00332 0.02693 10 R10 -0.00257 -0.00009 0.00000 0.02807 11 R11 -0.00322 0.00139 -0.00166 0.02972 12 R12 0.03511 -0.00035 0.00000 0.03166 13 R13 -0.00097 -0.00006 0.00000 0.03626 14 R14 0.00015 -0.00352 -0.00056 0.03718 15 R15 0.00044 0.00019 -0.00353 0.04687 16 R16 -0.53973 0.15489 0.00000 0.06914 17 A1 0.03129 -0.01252 0.00238 0.09225 18 A2 -0.02989 0.00824 0.00000 0.09463 19 A3 -0.00262 0.00406 0.00000 0.10849 20 A4 0.01807 -0.00495 0.00370 0.12216 21 A5 -0.01245 0.00304 0.00000 0.12924 22 A6 -0.00563 0.00218 -0.00030 0.13503 23 A7 -0.11480 -0.08679 -0.00170 0.14642 24 A8 -0.04567 -0.00412 0.00000 0.14781 25 A9 0.03950 0.00574 0.00000 0.15990 26 A10 0.03647 -0.06531 -0.00007 0.16036 27 A11 -0.01406 0.18786 0.00000 0.16972 28 A12 0.00644 -0.00168 -0.00065 0.20705 29 A13 -0.11480 -0.08679 0.00013 0.34284 30 A14 -0.01406 0.18786 -0.00001 0.34431 31 A15 0.03647 -0.06531 0.00000 0.34435 32 A16 0.03950 0.00574 0.00000 0.34435 33 A17 -0.04567 -0.00412 0.00000 0.34440 34 A18 0.00644 -0.00168 0.00000 0.34440 35 A19 0.01807 -0.00495 -0.00008 0.34484 36 A20 -0.00563 0.00218 0.00000 0.34599 37 A21 -0.01245 0.00304 -0.00006 0.34662 38 A22 -0.02989 0.00824 -0.00016 0.38667 39 A23 0.03129 -0.01252 0.00078 0.45645 40 A24 -0.00262 0.00406 0.00229 0.48411 41 A25 0.10143 -0.08772 0.00000 0.49094 42 A26 -0.06810 -0.09517 0.00000 0.49094 43 A27 0.04326 0.18150 0.000001000.00000 44 A28 0.10143 -0.08772 0.000001000.00000 45 A29 0.04326 0.18150 0.000001000.00000 46 A30 -0.06810 -0.09517 0.000001000.00000 47 D1 0.04509 -0.00067 0.000001000.00000 48 D2 0.04574 -0.01055 0.000001000.00000 49 D3 -0.00632 -0.00972 0.000001000.00000 50 D4 -0.00567 -0.01960 0.000001000.00000 51 D5 0.06701 -0.24227 0.000001000.00000 52 D6 0.07721 -0.05174 0.000001000.00000 53 D7 -0.00632 -0.03492 0.000001000.00000 54 D8 0.06624 -0.23238 0.000001000.00000 55 D9 0.07644 -0.04185 0.000001000.00000 56 D10 -0.00708 -0.02503 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01160 -0.14592 0.000001000.00000 59 D13 0.02478 -0.11144 0.000001000.00000 60 D14 -0.02478 0.11144 0.000001000.00000 61 D15 -0.03638 -0.03448 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01160 0.14592 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03638 0.03448 0.000001000.00000 66 D20 -0.06701 0.24227 0.000001000.00000 67 D21 -0.06624 0.23238 0.000001000.00000 68 D22 0.00632 0.03492 0.000001000.00000 69 D23 0.00708 0.02503 0.000001000.00000 70 D24 -0.07721 0.05174 0.000001000.00000 71 D25 -0.07644 0.04185 0.000001000.00000 72 D26 0.00632 0.00972 0.000001000.00000 73 D27 -0.04509 0.00067 0.000001000.00000 74 D28 0.00567 0.01960 0.000001000.00000 75 D29 -0.04574 0.01055 0.000001000.00000 76 D30 0.11434 0.25284 0.000001000.00000 77 D31 0.11498 0.24296 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04124 0.24363 0.000001000.00000 80 D34 0.08783 0.14939 0.000001000.00000 81 D35 -0.08783 -0.14939 0.000001000.00000 82 D36 -0.04658 0.09424 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04124 -0.24363 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04658 -0.09424 0.000001000.00000 87 D41 -0.11434 -0.25284 0.000001000.00000 88 D42 -0.11498 -0.24296 0.000001000.00000 RFO step: Lambda0=2.781270171D-03 Lambda=-1.85120499D-03. 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)= 0.04578975 RMS(Int)= 0.00124908 Iteration 2 RMS(Cart)= 0.00131385 RMS(Int)= 0.00051827 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00051827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59219 0.00112 0.00000 -0.00049 -0.00066 2.59153 R2 2.02334 0.00006 0.00000 -0.00004 -0.00004 2.02329 R3 2.02940 -0.00049 0.00000 0.00029 0.00029 2.02969 R4 2.60213 0.00085 0.00000 0.00012 0.00027 2.60240 R5 2.03346 -0.00013 0.00000 0.00033 0.00033 2.03379 R6 8.86188 -0.00520 0.00000 0.04005 0.03986 8.90175 R7 2.02292 0.00011 0.00000 -0.00001 -0.00001 2.02291 R8 2.02783 -0.00015 0.00000 0.00009 0.00009 2.02792 R9 2.60213 0.00085 0.00000 0.00012 0.00027 2.60240 R10 2.02783 -0.00015 0.00000 0.00009 0.00009 2.02792 R11 2.02292 0.00011 0.00000 -0.00001 -0.00001 2.02291 R12 2.59219 0.00112 0.00000 -0.00049 -0.00066 2.59153 R13 2.03346 -0.00013 0.00000 0.00033 0.00033 2.03379 R14 2.02940 -0.00049 0.00000 0.00029 0.00029 2.02969 R15 2.02334 0.00006 0.00000 -0.00004 -0.00004 2.02329 R16 10.45540 -0.00615 0.00000 -0.03120 -0.03103 10.42437 A1 2.11868 -0.00019 0.00000 0.00183 0.00073 2.11941 A2 2.11076 0.00067 0.00000 -0.00174 -0.00037 2.11038 A3 2.05341 -0.00048 0.00000 -0.00006 -0.00033 2.05308 A4 2.20016 0.00015 0.00000 -0.00034 -0.00052 2.19964 A5 2.04205 -0.00008 0.00000 -0.00020 -0.00012 2.04193 A6 2.04049 -0.00006 0.00000 0.00056 0.00066 2.04115 A7 0.95520 -0.00070 0.00000 -0.03343 -0.03239 0.92281 A8 2.10913 0.00025 0.00000 0.00167 0.00095 2.11008 A9 2.11887 0.00033 0.00000 -0.00193 -0.00081 2.11806 A10 1.54435 0.00103 0.00000 -0.01202 -0.01168 1.53267 A11 2.24451 0.00008 0.00000 0.05164 0.05066 2.29517 A12 2.05518 -0.00058 0.00000 0.00026 -0.00015 2.05503 A13 0.95520 -0.00070 0.00000 -0.03343 -0.03239 0.92281 A14 2.24451 0.00008 0.00000 0.05164 0.05066 2.29517 A15 1.54435 0.00103 0.00000 -0.01202 -0.01168 1.53267 A16 2.11887 0.00033 0.00000 -0.00193 -0.00081 2.11806 A17 2.10913 0.00025 0.00000 0.00167 0.00095 2.11008 A18 2.05518 -0.00058 0.00000 0.00026 -0.00015 2.05503 A19 2.20016 0.00015 0.00000 -0.00034 -0.00052 2.19964 A20 2.04049 -0.00006 0.00000 0.00056 0.00066 2.04115 A21 2.04205 -0.00008 0.00000 -0.00020 -0.00012 2.04193 A22 2.11076 0.00067 0.00000 -0.00174 -0.00037 2.11038 A23 2.11868 -0.00019 0.00000 0.00183 0.00073 2.11941 A24 2.05341 -0.00048 0.00000 -0.00006 -0.00033 2.05308 A25 0.68668 -0.00031 0.00000 -0.02403 -0.02312 0.66356 A26 1.80528 0.00016 0.00000 -0.02965 -0.02908 1.77620 A27 2.19411 0.00037 0.00000 0.05388 0.05318 2.24730 A28 0.68668 -0.00031 0.00000 -0.02403 -0.02312 0.66356 A29 2.19411 0.00037 0.00000 0.05388 0.05318 2.24730 A30 1.80528 0.00016 0.00000 -0.02965 -0.02908 1.77620 D1 3.12840 0.00017 0.00000 -0.00650 -0.00644 3.12196 D2 0.02148 -0.00020 0.00000 -0.00724 -0.00716 0.01432 D3 -0.04211 0.00010 0.00000 -0.00532 -0.00506 -0.04716 D4 3.13417 -0.00026 0.00000 -0.00605 -0.00578 3.12838 D5 -2.07978 0.00027 0.00000 -0.06771 -0.06741 -2.14719 D6 3.11070 -0.00037 0.00000 -0.01183 -0.01175 3.09895 D7 -0.02700 -0.00001 0.00000 -0.01208 -0.01191 -0.03890 D8 1.02716 0.00064 0.00000 -0.06698 -0.06670 0.96046 D9 -0.06554 -0.00001 0.00000 -0.01110 -0.01104 -0.07658 D10 3.07994 0.00035 0.00000 -0.01136 -0.01119 3.06875 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.31606 -0.00004 0.00000 -0.05109 -0.05174 -1.36780 D13 0.86727 0.00019 0.00000 -0.03493 -0.03530 0.83196 D14 -0.86727 -0.00019 0.00000 0.03493 0.03530 -0.83196 D15 0.95827 -0.00022 0.00000 -0.01616 -0.01643 0.94183 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.31606 0.00004 0.00000 0.05109 0.05174 1.36780 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.95827 0.00022 0.00000 0.01616 0.01643 -0.94183 D20 2.07978 -0.00027 0.00000 0.06771 0.06741 2.14719 D21 -1.02716 -0.00064 0.00000 0.06698 0.06670 -0.96046 D22 0.02700 0.00001 0.00000 0.01208 0.01191 0.03890 D23 -3.07994 -0.00035 0.00000 0.01136 0.01119 -3.06875 D24 -3.11070 0.00037 0.00000 0.01183 0.01175 -3.09895 D25 0.06554 0.00001 0.00000 0.01110 0.01104 0.07658 D26 0.04211 -0.00010 0.00000 0.00532 0.00506 0.04716 D27 -3.12840 -0.00017 0.00000 0.00650 0.00644 -3.12196 D28 -3.13417 0.00026 0.00000 0.00605 0.00578 -3.12838 D29 -0.02148 0.00020 0.00000 0.00724 0.00716 -0.01432 D30 1.87808 -0.00010 0.00000 0.07754 0.07770 1.95578 D31 -1.22883 -0.00046 0.00000 0.07680 0.07697 -1.15186 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.44874 -0.00053 0.00000 0.07820 0.07923 1.52797 D34 -0.98444 -0.00037 0.00000 0.05433 0.05515 -0.92929 D35 0.98444 0.00037 0.00000 -0.05433 -0.05515 0.92929 D36 -0.70841 -0.00016 0.00000 0.02387 0.02408 -0.68433 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.44874 0.00053 0.00000 -0.07820 -0.07923 -1.52797 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.70841 0.00016 0.00000 -0.02387 -0.02408 0.68433 D41 -1.87808 0.00010 0.00000 -0.07754 -0.07770 -1.95578 D42 1.22883 0.00046 0.00000 -0.07680 -0.07697 1.15186 Item Value Threshold Converged? Maximum Force 0.006149 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.167605 0.001800 NO RMS Displacement 0.045596 0.001200 NO Predicted change in Energy= 3.410545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336443 0.159103 0.182917 2 6 0 0.527399 0.617528 1.461223 3 6 0 1.431131 1.581334 1.849604 4 6 0 1.113808 -2.833362 3.461912 5 6 0 2.017540 -1.869557 3.850293 6 6 0 2.208496 -1.411132 5.128599 7 1 0 -0.377602 -0.608615 -0.034119 8 1 0 -0.062785 0.161372 2.237036 9 1 0 2.607724 -1.413401 3.074480 10 1 0 1.661627 -1.830181 5.952584 11 1 0 2.922541 -0.643413 5.345635 12 1 0 0.883312 0.578153 -0.641068 13 1 0 1.484831 1.905957 2.868256 14 1 0 2.101589 2.034540 1.144839 15 1 0 0.443350 -3.286568 4.166677 16 1 0 1.060107 -3.157986 2.443259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371380 0.000000 3 C 2.449271 1.377132 0.000000 4 C 4.506767 4.031783 4.710602 0.000000 5 C 4.515661 3.756830 4.031783 1.377132 0.000000 6 C 5.516338 4.515661 4.506767 2.449271 1.371380 7 H 1.070680 2.135065 3.408197 4.404093 4.734484 8 H 2.092556 1.076235 2.097184 3.442837 3.324909 9 H 3.999078 3.324909 3.442837 2.097184 1.076235 10 H 6.245192 5.239282 5.340975 2.740424 2.132569 11 H 5.829716 4.734484 4.404093 3.408197 2.135065 12 H 1.074067 2.132569 2.740424 5.340975 5.239282 13 H 3.403137 2.134589 1.070475 4.790745 3.937344 14 H 2.749236 2.141517 1.073128 5.480968 4.750633 15 H 5.268247 4.750633 5.480968 1.073128 2.141517 16 H 4.078715 3.937344 4.790745 1.070475 2.134589 6 7 8 9 10 6 C 0.000000 7 H 5.829716 0.000000 8 H 3.999078 2.418705 0.000000 9 H 2.092556 4.384431 3.211361 0.000000 10 H 1.074067 6.441373 4.554688 3.058151 0.000000 11 H 1.070680 6.311411 4.384431 2.418705 1.834860 12 H 6.245192 1.834860 3.058151 4.554688 7.062726 13 H 4.078715 4.267964 2.416016 3.510207 4.847996 14 H 5.268247 3.810853 3.063685 3.983464 6.184177 15 H 2.749236 5.048968 3.983464 3.063685 2.606669 16 H 3.403137 3.834541 3.510207 2.416016 3.800033 11 12 13 14 15 11 H 0.000000 12 H 6.441373 0.000000 13 H 3.834541 3.800033 0.000000 14 H 5.048968 2.606669 1.834963 0.000000 15 H 3.810853 6.184177 5.452789 6.339988 0.000000 16 H 4.267964 4.847996 5.099464 5.452789 1.834963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936027 0.785118 -2.472841 2 6 0 -0.745071 1.243542 -1.194535 3 6 0 0.158662 2.207348 -0.806154 4 6 0 -0.158662 -2.207348 0.806154 5 6 0 0.745071 -1.243542 1.194535 6 6 0 0.936027 -0.785118 2.472841 7 1 0 -1.650072 0.017399 -2.689877 8 1 0 -1.335254 0.787387 -0.418722 9 1 0 1.335254 -0.787387 0.418722 10 1 0 0.389157 -1.204167 3.296826 11 1 0 1.650072 -0.017399 2.689877 12 1 0 -0.389157 1.204167 -3.296826 13 1 0 0.212362 2.531972 0.212499 14 1 0 0.829119 2.660554 -1.510919 15 1 0 -0.829119 -2.660554 1.510919 16 1 0 -0.212362 -2.531972 -0.212499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9287841 1.2909235 1.0655053 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.3636412370 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.468960379 A.U. after 11 cycles Convg = 0.5220D-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 0.003151879 -0.000418013 0.003947575 2 6 -0.000749315 -0.001939764 0.001831437 3 6 0.000484300 -0.005210885 0.001892511 4 6 -0.000484300 0.005210885 -0.001892511 5 6 0.000749315 0.001939764 -0.001831437 6 6 -0.003151879 0.000418013 -0.003947575 7 1 -0.000181701 0.000087583 -0.000101244 8 1 -0.000681583 0.000812069 -0.000269133 9 1 0.000681583 -0.000812069 0.000269133 10 1 0.000697030 0.000944583 0.000187172 11 1 0.000181701 -0.000087583 0.000101244 12 1 -0.000697030 -0.000944583 -0.000187172 13 1 -0.000026593 0.000810424 -0.000102848 14 1 -0.000200673 0.000374830 0.000316178 15 1 0.000200673 -0.000374830 -0.000316178 16 1 0.000026593 -0.000810424 0.000102848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210885 RMS 0.001682626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005519506 RMS 0.000901135 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 25 26 27 Eigenvalues --- 0.00052 0.00379 0.01024 0.01129 0.01896 Eigenvalues --- 0.02031 0.02353 0.02380 0.02583 0.02611 Eigenvalues --- 0.02809 0.02912 0.03363 0.03580 0.04583 Eigenvalues --- 0.07102 0.09267 0.09596 0.11289 0.12300 Eigenvalues --- 0.13241 0.13789 0.14910 0.15051 0.15991 Eigenvalues --- 0.16039 0.17017 0.20591 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34662 0.38664 0.45426 0.48424 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00059 0.00017 -0.00331 0.00268 0.00016 R6 R7 R8 R9 R10 1 0.11270 0.00128 -0.00009 0.00268 -0.00009 R11 R12 R13 R14 R15 1 0.00128 -0.00059 0.00016 -0.00331 0.00017 R16 A1 A2 A3 A4 1 0.02250 -0.01214 0.00803 0.00384 -0.00316 A5 A6 A7 A8 A9 1 0.00129 0.00216 -0.09138 -0.00332 0.00485 A10 A11 A12 A13 A14 1 -0.04984 0.17852 -0.00159 -0.09138 0.17852 A15 A16 A17 A18 A19 1 -0.04983 0.00485 -0.00332 -0.00159 -0.00316 A20 A21 A22 A23 A24 1 0.00216 0.00129 0.00803 -0.01214 0.00384 A25 A26 A27 A28 A29 1 -0.08635 -0.08677 0.17687 -0.08635 0.17687 A30 D1 D2 D3 D4 1 -0.08677 -0.00125 -0.01180 -0.01311 -0.02366 D5 D6 D7 D8 D9 1 -0.24123 -0.05637 -0.03874 -0.23070 -0.04584 D10 D11 D12 D13 D14 1 -0.02821 0.00000 -0.16669 -0.11566 0.11566 D15 D16 D17 D18 D19 1 -0.05103 0.00000 0.16669 0.00000 0.05103 D20 D21 D22 D23 D24 1 0.24123 0.23070 0.03874 0.02821 0.05637 D25 D26 D27 D28 D29 1 0.04584 0.01311 0.00125 0.02366 0.01180 D30 D31 D32 D33 D34 1 0.25921 0.24866 0.00000 0.27065 0.16361 D35 D36 D37 D38 D39 1 -0.16361 0.10705 0.00000 -0.27065 0.00000 D40 D41 D42 1 -0.10705 -0.25921 -0.24866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03502 -0.00059 -0.00174 0.00052 2 R2 0.00053 0.00017 0.00000 0.00379 3 R3 0.00024 -0.00331 0.00000 0.01024 4 R4 -0.04126 0.00268 -0.00275 0.01129 5 R5 -0.00089 0.00016 -0.00208 0.01896 6 R6 0.70015 0.11270 0.00000 0.02031 7 R7 -0.00312 0.00128 0.00000 0.02353 8 R8 -0.00248 -0.00009 -0.00130 0.02380 9 R9 -0.04126 0.00268 -0.00338 0.02583 10 R10 -0.00248 -0.00009 0.00000 0.02611 11 R11 -0.00312 0.00128 -0.00153 0.02809 12 R12 0.03502 -0.00059 0.00000 0.02912 13 R13 -0.00089 0.00016 0.00000 0.03363 14 R14 0.00024 -0.00331 -0.00027 0.03580 15 R15 0.00053 0.00017 -0.00355 0.04583 16 R16 -0.54541 0.02250 0.00000 0.07102 17 A1 0.03284 -0.01214 0.00239 0.09267 18 A2 -0.03290 0.00803 0.00000 0.09596 19 A3 -0.00112 0.00384 0.00000 0.11289 20 A4 0.01800 -0.00316 0.00366 0.12300 21 A5 -0.01240 0.00129 0.00000 0.13241 22 A6 -0.00560 0.00216 -0.00016 0.13789 23 A7 -0.11555 -0.09138 -0.00168 0.14910 24 A8 -0.04709 -0.00332 0.00000 0.15051 25 A9 0.04301 0.00485 0.00000 0.15991 26 A10 0.03847 -0.04984 -0.00014 0.16039 27 A11 -0.01589 0.17852 0.00000 0.17017 28 A12 0.00432 -0.00159 -0.00077 0.20591 29 A13 -0.11555 -0.09138 0.00016 0.34284 30 A14 -0.01589 0.17852 0.00000 0.34431 31 A15 0.03847 -0.04983 0.00000 0.34435 32 A16 0.04301 0.00485 0.00000 0.34435 33 A17 -0.04709 -0.00332 0.00000 0.34440 34 A18 0.00432 -0.00159 0.00000 0.34440 35 A19 0.01800 -0.00316 -0.00009 0.34484 36 A20 -0.00560 0.00216 0.00000 0.34599 37 A21 -0.01240 0.00129 -0.00008 0.34662 38 A22 -0.03290 0.00803 -0.00030 0.38664 39 A23 0.03284 -0.01214 0.00066 0.45426 40 A24 -0.00112 0.00384 0.00228 0.48424 41 A25 0.10364 -0.08635 0.00000 0.49094 42 A26 -0.06951 -0.08677 0.00000 0.49094 43 A27 0.04731 0.17687 0.000001000.00000 44 A28 0.10364 -0.08635 0.000001000.00000 45 A29 0.04731 0.17687 0.000001000.00000 46 A30 -0.06951 -0.08677 0.000001000.00000 47 D1 0.04544 -0.00125 0.000001000.00000 48 D2 0.04556 -0.01180 0.000001000.00000 49 D3 -0.00642 -0.01311 0.000001000.00000 50 D4 -0.00629 -0.02366 0.000001000.00000 51 D5 0.06538 -0.24123 0.000001000.00000 52 D6 0.07407 -0.05637 0.000001000.00000 53 D7 -0.00709 -0.03874 0.000001000.00000 54 D8 0.06513 -0.23070 0.000001000.00000 55 D9 0.07383 -0.04584 0.000001000.00000 56 D10 -0.00733 -0.02821 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01419 -0.16669 0.000001000.00000 59 D13 0.02368 -0.11566 0.000001000.00000 60 D14 -0.02368 0.11566 0.000001000.00000 61 D15 -0.03787 -0.05103 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01419 0.16669 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03787 0.05103 0.000001000.00000 66 D20 -0.06538 0.24123 0.000001000.00000 67 D21 -0.06513 0.23070 0.000001000.00000 68 D22 0.00709 0.03874 0.000001000.00000 69 D23 0.00733 0.02821 0.000001000.00000 70 D24 -0.07407 0.05637 0.000001000.00000 71 D25 -0.07383 0.04584 0.000001000.00000 72 D26 0.00642 0.01311 0.000001000.00000 73 D27 -0.04544 0.00125 0.000001000.00000 74 D28 0.00629 0.02366 0.000001000.00000 75 D29 -0.04556 0.01180 0.000001000.00000 76 D30 0.11492 0.25921 0.000001000.00000 77 D31 0.11505 0.24866 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04016 0.27065 0.000001000.00000 80 D34 0.08611 0.16361 0.000001000.00000 81 D35 -0.08611 -0.16361 0.000001000.00000 82 D36 -0.04595 0.10705 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04016 -0.27065 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04595 -0.10705 0.000001000.00000 87 D41 -0.11492 -0.25921 0.000001000.00000 88 D42 -0.11505 -0.24866 0.000001000.00000 RFO step: Lambda0=2.023555374D-03 Lambda=-1.81276958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.04467735 RMS(Int)= 0.00118474 Iteration 2 RMS(Cart)= 0.00122770 RMS(Int)= 0.00052031 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00052031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59153 0.00106 0.00000 -0.00050 -0.00068 2.59086 R2 2.02329 0.00008 0.00000 -0.00002 -0.00002 2.02327 R3 2.02969 -0.00058 0.00000 0.00002 0.00002 2.02971 R4 2.60240 0.00087 0.00000 0.00029 0.00042 2.60282 R5 2.03379 -0.00016 0.00000 0.00030 0.00030 2.03409 R6 8.90175 -0.00524 0.00000 0.00944 0.00929 8.91104 R7 2.02291 0.00015 0.00000 0.00005 0.00005 2.02296 R8 2.02792 -0.00017 0.00000 0.00005 0.00005 2.02797 R9 2.60240 0.00087 0.00000 0.00029 0.00042 2.60282 R10 2.02792 -0.00017 0.00000 0.00005 0.00005 2.02797 R11 2.02291 0.00015 0.00000 0.00005 0.00005 2.02296 R12 2.59153 0.00106 0.00000 -0.00050 -0.00068 2.59086 R13 2.03379 -0.00016 0.00000 0.00030 0.00030 2.03409 R14 2.02969 -0.00058 0.00000 0.00002 0.00002 2.02971 R15 2.02329 0.00008 0.00000 -0.00002 -0.00002 2.02327 R16 10.42437 -0.00552 0.00000 -0.05555 -0.05539 10.36898 A1 2.11941 -0.00027 0.00000 0.00083 -0.00021 2.11920 A2 2.11038 0.00072 0.00000 -0.00113 0.00029 2.11067 A3 2.05308 -0.00045 0.00000 0.00030 -0.00008 2.05300 A4 2.19964 0.00014 0.00000 0.00004 -0.00009 2.19955 A5 2.04193 -0.00008 0.00000 -0.00055 -0.00049 2.04144 A6 2.04115 -0.00005 0.00000 0.00055 0.00062 2.04177 A7 0.92281 -0.00059 0.00000 -0.03224 -0.03118 0.89163 A8 2.11008 0.00017 0.00000 0.00128 0.00066 2.11074 A9 2.11806 0.00036 0.00000 -0.00157 -0.00046 2.11760 A10 1.53267 0.00086 0.00000 -0.00849 -0.00825 1.52441 A11 2.29517 0.00011 0.00000 0.04799 0.04697 2.34214 A12 2.05503 -0.00054 0.00000 0.00028 -0.00020 2.05483 A13 0.92281 -0.00059 0.00000 -0.03224 -0.03118 0.89163 A14 2.29517 0.00011 0.00000 0.04799 0.04697 2.34214 A15 1.53267 0.00086 0.00000 -0.00849 -0.00825 1.52441 A16 2.11806 0.00036 0.00000 -0.00157 -0.00046 2.11760 A17 2.11008 0.00017 0.00000 0.00128 0.00066 2.11074 A18 2.05503 -0.00054 0.00000 0.00028 -0.00020 2.05483 A19 2.19964 0.00014 0.00000 0.00004 -0.00009 2.19955 A20 2.04115 -0.00005 0.00000 0.00055 0.00062 2.04177 A21 2.04193 -0.00008 0.00000 -0.00055 -0.00049 2.04144 A22 2.11038 0.00072 0.00000 -0.00113 0.00029 2.11067 A23 2.11941 -0.00027 0.00000 0.00083 -0.00021 2.11920 A24 2.05308 -0.00045 0.00000 0.00030 -0.00008 2.05300 A25 0.66356 -0.00033 0.00000 -0.02366 -0.02270 0.64086 A26 1.77620 0.00016 0.00000 -0.02565 -0.02518 1.75102 A27 2.24730 0.00035 0.00000 0.05083 0.05002 2.29732 A28 0.66356 -0.00033 0.00000 -0.02366 -0.02270 0.64086 A29 2.24730 0.00035 0.00000 0.05083 0.05002 2.29732 A30 1.77620 0.00016 0.00000 -0.02565 -0.02518 1.75102 D1 3.12196 0.00019 0.00000 -0.00564 -0.00559 3.11637 D2 0.01432 -0.00017 0.00000 -0.00714 -0.00706 0.00725 D3 -0.04716 0.00010 0.00000 -0.00583 -0.00555 -0.05271 D4 3.12838 -0.00025 0.00000 -0.00734 -0.00702 3.12136 D5 -2.14719 0.00024 0.00000 -0.06648 -0.06615 -2.21334 D6 3.09895 -0.00033 0.00000 -0.01366 -0.01356 3.08539 D7 -0.03890 0.00004 0.00000 -0.01253 -0.01237 -0.05127 D8 0.96046 0.00059 0.00000 -0.06499 -0.06469 0.89577 D9 -0.07658 0.00003 0.00000 -0.01218 -0.01210 -0.08868 D10 3.06875 0.00039 0.00000 -0.01105 -0.01091 3.05784 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.36780 0.00002 0.00000 -0.05474 -0.05533 -1.42312 D13 0.83196 0.00022 0.00000 -0.03475 -0.03500 0.79696 D14 -0.83196 -0.00022 0.00000 0.03475 0.03500 -0.79696 D15 0.94183 -0.00019 0.00000 -0.01999 -0.02032 0.92151 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.36780 -0.00002 0.00000 0.05474 0.05533 1.42312 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.94183 0.00019 0.00000 0.01999 0.02032 -0.92151 D20 2.14719 -0.00024 0.00000 0.06648 0.06615 2.21334 D21 -0.96046 -0.00059 0.00000 0.06499 0.06469 -0.89577 D22 0.03890 -0.00004 0.00000 0.01253 0.01237 0.05127 D23 -3.06875 -0.00039 0.00000 0.01105 0.01091 -3.05784 D24 -3.09895 0.00033 0.00000 0.01366 0.01356 -3.08539 D25 0.07658 -0.00003 0.00000 0.01218 0.01210 0.08868 D26 0.04716 -0.00010 0.00000 0.00583 0.00555 0.05271 D27 -3.12196 -0.00019 0.00000 0.00564 0.00559 -3.11637 D28 -3.12838 0.00025 0.00000 0.00734 0.00702 -3.12136 D29 -0.01432 0.00017 0.00000 0.00714 0.00706 -0.00725 D30 1.95578 -0.00017 0.00000 0.07641 0.07651 2.03229 D31 -1.15186 -0.00053 0.00000 0.07491 0.07503 -1.07683 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.52797 -0.00061 0.00000 0.08308 0.08411 1.61208 D34 -0.92929 -0.00047 0.00000 0.05488 0.05563 -0.87365 D35 0.92929 0.00047 0.00000 -0.05488 -0.05563 0.87365 D36 -0.68433 -0.00013 0.00000 0.02820 0.02847 -0.65586 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.52797 0.00061 0.00000 -0.08308 -0.08411 -1.61208 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.68433 0.00013 0.00000 -0.02820 -0.02847 0.65586 D41 -1.95578 0.00017 0.00000 -0.07641 -0.07651 -2.03229 D42 1.15186 0.00053 0.00000 -0.07491 -0.07503 1.07683 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.168165 0.001800 NO RMS Displacement 0.044563 0.001200 NO Predicted change in Energy= 1.227811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350128 0.152351 0.191960 2 6 0 0.570561 0.591455 1.471920 3 6 0 1.450502 1.581992 1.848269 4 6 0 1.094437 -2.834021 3.463247 5 6 0 1.974378 -1.843484 3.839596 6 6 0 2.194811 -1.404380 5.119556 7 1 0 -0.337689 -0.641610 -0.015086 8 1 0 0.026204 0.097194 2.258054 9 1 0 2.518735 -1.349222 3.053462 10 1 0 1.699429 -1.864539 5.954117 11 1 0 2.882628 -0.610418 5.326602 12 1 0 0.845510 0.612510 -0.642601 13 1 0 1.521192 1.896600 2.869054 14 1 0 2.084227 2.067432 1.131050 15 1 0 0.460712 -3.319461 4.180466 16 1 0 1.023747 -3.148629 2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371022 0.000000 3 C 2.449093 1.377352 0.000000 4 C 4.491518 3.996713 4.715518 0.000000 5 C 4.463944 3.674986 3.996713 1.377352 0.000000 6 C 5.487028 4.463944 4.491518 2.449093 1.371022 7 H 1.070670 2.134609 3.407951 4.353900 4.652819 8 H 2.092059 1.076394 2.097898 3.344492 3.172206 9 H 3.891757 3.172206 3.344492 2.097898 1.076394 10 H 6.252273 5.234151 5.366426 2.740501 2.132426 11 H 5.775805 4.652819 4.353900 3.407951 2.134609 12 H 1.074077 2.132426 2.740501 5.366426 5.234151 13 H 3.403033 2.135202 1.070503 4.786853 3.890445 14 H 2.748914 2.141468 1.073156 5.517524 4.758525 15 H 5.289035 4.758525 5.517524 1.073156 2.141468 16 H 4.051542 3.890445 4.786853 1.070503 2.135202 6 7 8 9 10 6 C 0.000000 7 H 5.775805 0.000000 8 H 3.891757 2.417729 0.000000 9 H 2.092059 4.251571 2.989566 0.000000 10 H 1.074077 6.424701 4.506546 3.057877 0.000000 11 H 1.070670 6.237390 4.251571 2.417729 1.834817 12 H 6.252273 1.834817 3.057877 4.506546 7.098002 13 H 4.051542 4.268046 2.417886 3.400656 4.867807 14 H 5.289035 3.810278 3.063892 3.944363 6.234617 15 H 2.748914 5.040931 3.944363 3.063892 2.607116 16 H 3.403033 3.765394 3.400656 2.417886 3.799626 11 12 13 14 15 11 H 0.000000 12 H 6.424701 0.000000 13 H 3.765394 3.799626 0.000000 14 H 5.040931 2.607116 1.834898 0.000000 15 H 3.810278 6.234617 5.481944 6.399482 0.000000 16 H 4.268046 4.867807 5.087609 5.481944 1.834898 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922342 0.778365 -2.463798 2 6 0 -0.701909 1.217470 -1.183838 3 6 0 0.178033 2.208006 -0.807489 4 6 0 -0.178033 -2.208006 0.807489 5 6 0 0.701909 -1.217470 1.183838 6 6 0 0.922342 -0.778365 2.463798 7 1 0 -1.610159 -0.015596 -2.670844 8 1 0 -1.246265 0.723208 -0.397704 9 1 0 1.246265 -0.723208 0.397704 10 1 0 0.426959 -1.238524 3.298359 11 1 0 1.610159 0.015596 2.670844 12 1 0 -0.426959 1.238524 -3.298359 13 1 0 0.248722 2.522615 0.213296 14 1 0 0.811758 2.693447 -1.524708 15 1 0 -0.811758 -2.693447 1.524708 16 1 0 -0.248722 -2.522615 -0.213296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9679761 1.3119313 1.0761967 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.9912003481 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.468842445 A.U. after 11 cycles Convg = 0.5069D-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 0.003003232 -0.000135271 0.003501576 2 6 -0.001038596 -0.001876956 0.001771633 3 6 0.000477782 -0.005229193 0.001741974 4 6 -0.000477782 0.005229193 -0.001741974 5 6 0.001038596 0.001876956 -0.001771633 6 6 -0.003003232 0.000135271 -0.003501576 7 1 -0.000252210 0.000101994 -0.000101036 8 1 -0.000780978 0.000853112 -0.000279611 9 1 0.000780978 -0.000853112 0.000279611 10 1 0.000595152 0.001042699 0.000175110 11 1 0.000252210 -0.000101994 0.000101036 12 1 -0.000595152 -0.001042699 -0.000175110 13 1 -0.000025904 0.000678038 -0.000039985 14 1 -0.000208202 0.000377371 0.000357989 15 1 0.000208202 -0.000377371 -0.000357989 16 1 0.000025904 -0.000678038 0.000039985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229193 RMS 0.001625249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005260958 RMS 0.000853927 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 26 27 28 Eigenvalues --- 0.00134 0.00381 0.00973 0.01090 0.01867 Eigenvalues --- 0.01884 0.02353 0.02376 0.02424 0.02489 Eigenvalues --- 0.02660 0.02674 0.03094 0.03436 0.04518 Eigenvalues --- 0.07334 0.09354 0.09789 0.11744 0.12403 Eigenvalues --- 0.13569 0.14066 0.15151 0.15313 0.15992 Eigenvalues --- 0.16044 0.17075 0.20491 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34662 0.38662 0.45238 0.48424 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00145 0.00024 -0.00293 0.00246 0.00019 R6 R7 R8 R9 R10 1 0.00968 0.00113 -0.00010 0.00246 -0.00010 R11 R12 R13 R14 R15 1 0.00113 -0.00145 0.00019 -0.00293 0.00024 R16 A1 A2 A3 A4 1 -0.07456 -0.01188 0.00800 0.00356 -0.00099 A5 A6 A7 A8 A9 1 -0.00082 0.00212 -0.08846 -0.00249 0.00363 A10 A11 A12 A13 A14 1 -0.03763 0.16487 -0.00122 -0.08846 0.16487 A15 A16 A17 A18 A19 1 -0.03763 0.00363 -0.00249 -0.00122 -0.00099 A20 A21 A22 A23 A24 1 0.00212 -0.00082 0.00800 -0.01188 0.00356 A25 A26 A27 A28 A29 1 -0.08362 -0.07533 0.16571 -0.08362 0.16571 A30 D1 D2 D3 D4 1 -0.07533 -0.00383 -0.01529 -0.01781 -0.02927 D5 D6 D7 D8 D9 1 -0.23534 -0.06003 -0.04008 -0.22393 -0.04861 D10 D11 D12 D13 D14 1 -0.02867 0.00000 -0.18143 -0.11587 0.11587 D15 D16 D17 D18 D19 1 -0.06556 0.00000 0.18143 0.00000 0.06556 D20 D21 D22 D23 D24 1 0.23534 0.22393 0.04008 0.02867 0.06003 D25 D26 D27 D28 D29 1 0.04861 0.01781 0.00383 0.02927 0.01529 D30 D31 D32 D33 D34 1 0.25576 0.24429 0.00000 0.29207 0.17176 D35 D36 D37 D38 D39 1 -0.17176 0.12032 0.00000 -0.29207 0.00000 D40 D41 D42 1 -0.12032 -0.25576 -0.24429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03493 -0.00145 -0.00106 0.00134 2 R2 0.00062 0.00024 0.00000 0.00381 3 R3 0.00031 -0.00293 0.00000 0.00973 4 R4 -0.04157 0.00246 -0.00239 0.01090 5 R5 -0.00082 0.00019 -0.00187 0.01867 6 R6 0.69476 0.00968 0.00000 0.01884 7 R7 -0.00303 0.00113 0.00000 0.02353 8 R8 -0.00240 -0.00010 -0.00094 0.02376 9 R9 -0.04157 0.00246 0.00000 0.02424 10 R10 -0.00240 -0.00010 -0.00331 0.02489 11 R11 -0.00303 0.00113 -0.00178 0.02660 12 R12 0.03493 -0.00145 0.00000 0.02674 13 R13 -0.00082 0.00019 0.00000 0.03094 14 R14 0.00031 -0.00293 0.00001 0.03436 15 R15 0.00062 0.00024 -0.00360 0.04518 16 R16 -0.55148 -0.07456 0.00000 0.07334 17 A1 0.03436 -0.01188 0.00235 0.09354 18 A2 -0.03575 0.00800 0.00000 0.09789 19 A3 0.00021 0.00356 0.00000 0.11744 20 A4 0.01802 -0.00099 0.00351 0.12403 21 A5 -0.01240 -0.00082 0.00000 0.13569 22 A6 -0.00560 0.00212 -0.00014 0.14066 23 A7 -0.11631 -0.08846 -0.00153 0.15151 24 A8 -0.04836 -0.00249 0.00000 0.15313 25 A9 0.04640 0.00363 0.00000 0.15992 26 A10 0.04029 -0.03763 -0.00024 0.16044 27 A11 -0.01782 0.16487 0.00000 0.17075 28 A12 0.00229 -0.00122 -0.00073 0.20491 29 A13 -0.11631 -0.08846 0.00019 0.34284 30 A14 -0.01782 0.16487 0.00002 0.34431 31 A15 0.04029 -0.03763 0.00000 0.34435 32 A16 0.04640 0.00363 0.00000 0.34435 33 A17 -0.04836 -0.00249 0.00000 0.34440 34 A18 0.00229 -0.00122 0.00000 0.34440 35 A19 0.01802 -0.00099 -0.00011 0.34484 36 A20 -0.00560 0.00212 0.00000 0.34599 37 A21 -0.01240 -0.00082 -0.00014 0.34662 38 A22 -0.03575 0.00800 -0.00037 0.38662 39 A23 0.03436 -0.01188 0.00049 0.45238 40 A24 0.00021 0.00356 0.00214 0.48424 41 A25 0.10584 -0.08362 0.00000 0.49094 42 A26 -0.07077 -0.07533 0.00000 0.49094 43 A27 0.05124 0.16571 0.000001000.00000 44 A28 0.10584 -0.08362 0.000001000.00000 45 A29 0.05124 0.16571 0.000001000.00000 46 A30 -0.07077 -0.07533 0.000001000.00000 47 D1 0.04553 -0.00383 0.000001000.00000 48 D2 0.04510 -0.01529 0.000001000.00000 49 D3 -0.00651 -0.01781 0.000001000.00000 50 D4 -0.00694 -0.02927 0.000001000.00000 51 D5 0.06346 -0.23534 0.000001000.00000 52 D6 0.07101 -0.06003 0.000001000.00000 53 D7 -0.00808 -0.04008 0.000001000.00000 54 D8 0.06378 -0.22393 0.000001000.00000 55 D9 0.07132 -0.04861 0.000001000.00000 56 D10 -0.00777 -0.02867 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01657 -0.18143 0.000001000.00000 59 D13 0.02262 -0.11587 0.000001000.00000 60 D14 -0.02262 0.11587 0.000001000.00000 61 D15 -0.03919 -0.06556 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01657 0.18143 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03919 0.06556 0.000001000.00000 66 D20 -0.06346 0.23534 0.000001000.00000 67 D21 -0.06378 0.22393 0.000001000.00000 68 D22 0.00808 0.04008 0.000001000.00000 69 D23 0.00777 0.02867 0.000001000.00000 70 D24 -0.07101 0.06003 0.000001000.00000 71 D25 -0.07132 0.04861 0.000001000.00000 72 D26 0.00651 0.01781 0.000001000.00000 73 D27 -0.04553 0.00383 0.000001000.00000 74 D28 0.00694 0.02927 0.000001000.00000 75 D29 -0.04510 0.01529 0.000001000.00000 76 D30 0.11490 0.25576 0.000001000.00000 77 D31 0.11448 0.24429 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03932 0.29207 0.000001000.00000 80 D34 0.08431 0.17176 0.000001000.00000 81 D35 -0.08431 -0.17176 0.000001000.00000 82 D36 -0.04498 0.12032 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03932 -0.29207 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04498 -0.12032 0.000001000.00000 87 D41 -0.11490 -0.25576 0.000001000.00000 88 D42 -0.11448 -0.24429 0.000001000.00000 RFO step: Lambda0=1.922819246D-03 Lambda=-1.65044562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.04291298 RMS(Int)= 0.00111870 Iteration 2 RMS(Cart)= 0.00114904 RMS(Int)= 0.00051570 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00051570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 0.00092 0.00000 -0.00065 -0.00084 2.59002 R2 2.02327 0.00011 0.00000 0.00004 0.00004 2.02331 R3 2.02971 -0.00059 0.00000 -0.00029 -0.00029 2.02942 R4 2.60282 0.00085 0.00000 0.00044 0.00054 2.60336 R5 2.03409 -0.00020 0.00000 0.00019 0.00019 2.03428 R6 8.91104 -0.00526 0.00000 -0.01442 -0.01453 8.89651 R7 2.02296 0.00016 0.00000 0.00014 0.00014 2.02310 R8 2.02797 -0.00019 0.00000 0.00001 0.00001 2.02798 R9 2.60282 0.00085 0.00000 0.00044 0.00054 2.60336 R10 2.02797 -0.00019 0.00000 0.00001 0.00001 2.02798 R11 2.02296 0.00016 0.00000 0.00014 0.00014 2.02310 R12 2.59086 0.00092 0.00000 -0.00065 -0.00084 2.59002 R13 2.03409 -0.00020 0.00000 0.00019 0.00019 2.03428 R14 2.02971 -0.00059 0.00000 -0.00029 -0.00029 2.02942 R15 2.02327 0.00011 0.00000 0.00004 0.00004 2.02331 R16 10.36898 -0.00487 0.00000 -0.05906 -0.05892 10.31006 A1 2.11920 -0.00027 0.00000 -0.00083 -0.00183 2.11737 A2 2.11067 0.00071 0.00000 0.00014 0.00162 2.11229 A3 2.05300 -0.00044 0.00000 0.00065 0.00017 2.05317 A4 2.19955 0.00018 0.00000 0.00036 0.00027 2.19982 A5 2.04144 -0.00013 0.00000 -0.00085 -0.00082 2.04062 A6 2.04177 -0.00004 0.00000 0.00056 0.00061 2.04239 A7 0.89163 -0.00045 0.00000 -0.02892 -0.02786 0.86377 A8 2.11074 0.00013 0.00000 0.00065 0.00014 2.11088 A9 2.11760 0.00035 0.00000 -0.00085 0.00016 2.11777 A10 1.52441 0.00071 0.00000 -0.00735 -0.00721 1.51720 A11 2.34214 0.00008 0.00000 0.04547 0.04448 2.38661 A12 2.05483 -0.00048 0.00000 0.00018 -0.00032 2.05451 A13 0.89163 -0.00045 0.00000 -0.02892 -0.02786 0.86377 A14 2.34214 0.00008 0.00000 0.04547 0.04448 2.38661 A15 1.52441 0.00071 0.00000 -0.00735 -0.00721 1.51720 A16 2.11760 0.00035 0.00000 -0.00085 0.00016 2.11777 A17 2.11074 0.00013 0.00000 0.00065 0.00014 2.11088 A18 2.05483 -0.00048 0.00000 0.00018 -0.00032 2.05451 A19 2.19955 0.00018 0.00000 0.00036 0.00027 2.19982 A20 2.04177 -0.00004 0.00000 0.00056 0.00061 2.04239 A21 2.04144 -0.00013 0.00000 -0.00085 -0.00082 2.04062 A22 2.11067 0.00071 0.00000 0.00014 0.00162 2.11229 A23 2.11920 -0.00027 0.00000 -0.00083 -0.00183 2.11737 A24 2.05300 -0.00044 0.00000 0.00065 0.00017 2.05317 A25 0.64086 -0.00032 0.00000 -0.02374 -0.02276 0.61809 A26 1.75102 0.00020 0.00000 -0.02181 -0.02145 1.72957 A27 2.29732 0.00026 0.00000 0.04769 0.04677 2.34409 A28 0.64086 -0.00032 0.00000 -0.02374 -0.02276 0.61809 A29 2.29732 0.00026 0.00000 0.04769 0.04677 2.34409 A30 1.75102 0.00020 0.00000 -0.02181 -0.02145 1.72957 D1 3.11637 0.00019 0.00000 -0.00461 -0.00457 3.11180 D2 0.00725 -0.00014 0.00000 -0.00715 -0.00707 0.00018 D3 -0.05271 0.00009 0.00000 -0.00662 -0.00630 -0.05901 D4 3.12136 -0.00025 0.00000 -0.00916 -0.00880 3.11256 D5 -2.21334 0.00026 0.00000 -0.06640 -0.06602 -2.27936 D6 3.08539 -0.00027 0.00000 -0.01598 -0.01586 3.06953 D7 -0.05127 0.00009 0.00000 -0.01238 -0.01222 -0.06349 D8 0.89577 0.00060 0.00000 -0.06388 -0.06354 0.83223 D9 -0.08868 0.00007 0.00000 -0.01346 -0.01338 -0.10206 D10 3.05784 0.00043 0.00000 -0.00986 -0.00974 3.04810 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.42312 0.00010 0.00000 -0.05680 -0.05729 -1.48041 D13 0.79696 0.00025 0.00000 -0.03433 -0.03449 0.76247 D14 -0.79696 -0.00025 0.00000 0.03433 0.03449 -0.76247 D15 0.92151 -0.00015 0.00000 -0.02247 -0.02280 0.89871 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.42312 -0.00010 0.00000 0.05680 0.05729 1.48041 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.92151 0.00015 0.00000 0.02247 0.02280 -0.89871 D20 2.21334 -0.00026 0.00000 0.06640 0.06602 2.27936 D21 -0.89577 -0.00060 0.00000 0.06388 0.06354 -0.83223 D22 0.05127 -0.00009 0.00000 0.01238 0.01222 0.06349 D23 -3.05784 -0.00043 0.00000 0.00986 0.00974 -3.04810 D24 -3.08539 0.00027 0.00000 0.01598 0.01586 -3.06953 D25 0.08868 -0.00007 0.00000 0.01346 0.01338 0.10206 D26 0.05271 -0.00009 0.00000 0.00662 0.00630 0.05901 D27 -3.11637 -0.00019 0.00000 0.00461 0.00457 -3.11180 D28 -3.12136 0.00025 0.00000 0.00916 0.00880 -3.11256 D29 -0.00725 0.00014 0.00000 0.00715 0.00707 -0.00018 D30 2.03229 -0.00030 0.00000 0.07469 0.07475 2.10704 D31 -1.07683 -0.00064 0.00000 0.07215 0.07225 -1.00458 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.61208 -0.00070 0.00000 0.08791 0.08894 1.70102 D34 -0.87365 -0.00056 0.00000 0.05425 0.05496 -0.81869 D35 0.87365 0.00056 0.00000 -0.05425 -0.05496 0.81869 D36 -0.65586 -0.00014 0.00000 0.03366 0.03398 -0.62188 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.61208 0.00070 0.00000 -0.08791 -0.08894 -1.70102 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.65586 0.00014 0.00000 -0.03366 -0.03398 0.62188 D41 -2.03229 0.00030 0.00000 -0.07469 -0.07475 -2.10704 D42 1.07683 0.00064 0.00000 -0.07215 -0.07225 1.00458 Item Value Threshold Converged? Maximum Force 0.005261 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.163290 0.001800 NO RMS Displacement 0.042880 0.001200 NO Predicted change in Energy= 1.229221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363032 0.143564 0.201732 2 6 0 0.613018 0.563135 1.482338 3 6 0 1.470099 1.576975 1.850343 4 6 0 1.074840 -2.829004 3.461173 5 6 0 1.931920 -1.815164 3.829177 6 6 0 2.181907 -1.395592 5.109784 7 1 0 -0.300177 -0.673208 0.003191 8 1 0 0.112614 0.033898 2.275019 9 1 0 2.432325 -1.285926 3.036496 10 1 0 1.738615 -1.893377 5.951812 11 1 0 2.845115 -0.578821 5.308325 12 1 0 0.806324 0.641348 -0.640296 13 1 0 1.555063 1.881969 2.873035 14 1 0 2.068667 2.092940 1.124279 15 1 0 0.476272 -3.344968 4.187236 16 1 0 0.989876 -3.133997 2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370579 0.000000 3 C 2.449119 1.377638 0.000000 4 C 4.468421 3.954197 4.707829 0.000000 5 C 4.410939 3.592139 3.954197 1.377638 0.000000 6 C 5.455849 4.410939 4.468421 2.449119 1.370579 7 H 1.070691 2.133154 3.407223 4.300670 4.574330 8 H 2.091234 1.076495 2.098620 3.244849 3.023956 9 H 3.789632 3.023956 3.244849 2.098620 1.076495 10 H 6.253381 5.222797 5.379358 2.742130 2.132853 11 H 5.723624 4.574330 4.300670 3.407223 2.133154 12 H 1.073922 2.132853 2.742130 5.379358 5.222797 13 H 3.402771 2.135605 1.070579 4.771769 3.837319 14 H 2.749610 2.141827 1.073160 5.538438 4.754834 15 H 5.297823 4.754834 5.538438 1.073160 2.141827 16 H 4.017261 3.837319 4.771769 1.070579 2.135605 6 7 8 9 10 6 C 0.000000 7 H 5.723624 0.000000 8 H 3.789632 2.414870 0.000000 9 H 2.091234 4.128309 2.775400 0.000000 10 H 1.073922 6.405589 4.458371 3.057661 0.000000 11 H 1.070691 6.168162 4.128309 2.414870 1.834796 12 H 6.253381 1.834796 3.057661 4.458371 7.123895 13 H 4.017261 4.266948 2.419432 3.291180 4.875017 14 H 5.297823 3.810490 3.064311 3.899430 6.269348 15 H 2.749610 5.024681 3.899430 3.064311 2.610432 16 H 3.402771 3.694639 3.291180 2.419432 3.800427 11 12 13 14 15 11 H 0.000000 12 H 6.405589 0.000000 13 H 3.694639 3.800427 0.000000 14 H 5.024681 2.610432 1.834787 0.000000 15 H 3.810490 6.269348 5.496525 6.441140 0.000000 16 H 4.266948 4.875017 5.066378 5.496525 1.834787 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909438 0.769578 -2.454026 2 6 0 -0.659451 1.189149 -1.173420 3 6 0 0.197629 2.202989 -0.805415 4 6 0 -0.197629 -2.202989 0.805415 5 6 0 0.659451 -1.189149 1.173420 6 6 0 0.909438 -0.769578 2.454026 7 1 0 -1.572646 -0.047193 -2.652567 8 1 0 -1.159856 0.659912 -0.380738 9 1 0 1.159856 -0.659912 0.380738 10 1 0 0.466146 -1.267363 3.296054 11 1 0 1.572646 0.047193 2.652567 12 1 0 -0.466146 1.267363 -3.296054 13 1 0 0.282593 2.507983 0.217277 14 1 0 0.796198 2.718954 -1.531478 15 1 0 -0.796198 -2.718954 1.531478 16 1 0 -0.282593 -2.507983 -0.217277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0107454 1.3364230 1.0893673 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.7166102418 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.468703672 A.U. after 11 cycles Convg = 0.3878D-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 0.002612088 -0.000018391 0.003242214 2 6 -0.001289174 -0.001593591 0.001533740 3 6 0.000327258 -0.005183764 0.001721818 4 6 -0.000327258 0.005183764 -0.001721818 5 6 0.001289174 0.001593591 -0.001533740 6 6 -0.002612088 0.000018391 -0.003242214 7 1 -0.000279971 0.000095270 -0.000223629 8 1 -0.000945702 0.000924476 -0.000300930 9 1 0.000945702 -0.000924476 0.000300930 10 1 0.000375269 0.001076233 0.000195461 11 1 0.000279971 -0.000095270 0.000223629 12 1 -0.000375269 -0.001076233 -0.000195461 13 1 0.000040982 0.000536712 -0.000002041 14 1 -0.000182766 0.000305311 0.000371676 15 1 0.000182766 -0.000305311 -0.000371676 16 1 -0.000040982 -0.000536712 0.000002041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183764 RMS 0.001550553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005208688 RMS 0.000797743 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 27 28 29 Eigenvalues --- 0.00205 0.00382 0.00922 0.01065 0.01734 Eigenvalues --- 0.01854 0.02250 0.02353 0.02356 0.02417 Eigenvalues --- 0.02456 0.02543 0.02841 0.03304 0.04491 Eigenvalues --- 0.07591 0.09460 0.10038 0.12206 0.12536 Eigenvalues --- 0.13900 0.14321 0.15361 0.15566 0.15993 Eigenvalues --- 0.16052 0.17152 0.20400 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34663 0.38662 0.45100 0.48415 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00274 0.00042 -0.00269 0.00209 -0.00002 R6 R7 R8 R9 R10 1 -0.07375 0.00103 -0.00015 0.00209 -0.00015 R11 R12 R13 R14 R15 1 0.00103 -0.00274 -0.00002 -0.00269 0.00042 R16 A1 A2 A3 A4 1 -0.09371 -0.01283 0.00894 0.00348 0.00138 A5 A6 A7 A8 A9 1 -0.00309 0.00203 -0.07635 -0.00195 0.00264 A10 A11 A12 A13 A14 1 -0.03376 0.15306 -0.00087 -0.07635 0.15306 A15 A16 A17 A18 A19 1 -0.03376 0.00264 -0.00195 -0.00087 0.00138 A20 A21 A22 A23 A24 1 0.00203 -0.00309 0.00894 -0.01283 0.00348 A25 A26 A27 A28 A29 1 -0.08224 -0.06254 0.15184 -0.08224 0.15184 A30 D1 D2 D3 D4 1 -0.06254 -0.00723 -0.02080 -0.02432 -0.03789 D5 D6 D7 D8 D9 1 -0.23105 -0.06456 -0.03963 -0.21755 -0.05106 D10 D11 D12 D13 D14 1 -0.02612 0.00000 -0.18778 -0.11469 0.11469 D15 D16 D17 D18 D19 1 -0.07309 0.00000 0.18778 0.00000 0.07309 D20 D21 D22 D23 D24 1 0.23105 0.21755 0.03963 0.02612 0.06456 D25 D26 D27 D28 D29 1 0.05106 0.02432 0.00723 0.03789 0.02080 D30 D31 D32 D33 D34 1 0.24698 0.23341 0.00000 0.31225 0.17501 D35 D36 D37 D38 D39 1 -0.17501 0.13724 0.00000 -0.31225 0.00000 D40 D41 D42 1 -0.13724 -0.24698 -0.23341 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03473 -0.00274 -0.00113 0.00205 2 R2 0.00069 0.00042 0.00000 0.00382 3 R3 0.00036 -0.00269 0.00000 0.00922 4 R4 -0.04191 0.00209 -0.00194 0.01065 5 R5 -0.00077 -0.00002 0.00000 0.01734 6 R6 0.69015 -0.07375 -0.00151 0.01854 7 R7 -0.00296 0.00103 0.00000 0.02250 8 R8 -0.00234 -0.00015 0.00000 0.02353 9 R9 -0.04191 0.00209 -0.00076 0.02356 10 R10 -0.00234 -0.00015 -0.00251 0.02417 11 R11 -0.00296 0.00103 0.00000 0.02456 12 R12 0.03473 -0.00274 -0.00272 0.02543 13 R13 -0.00077 -0.00002 0.00000 0.02841 14 R14 0.00036 -0.00269 0.00025 0.03304 15 R15 0.00069 0.00042 -0.00374 0.04491 16 R16 -0.55674 -0.09371 0.00000 0.07591 17 A1 0.03575 -0.01283 0.00223 0.09460 18 A2 -0.03834 0.00894 0.00000 0.10038 19 A3 0.00134 0.00348 0.00000 0.12206 20 A4 0.01830 0.00138 0.00315 0.12536 21 A5 -0.01256 -0.00309 0.00000 0.13900 22 A6 -0.00571 0.00203 -0.00024 0.14321 23 A7 -0.11711 -0.07635 -0.00110 0.15361 24 A8 -0.04961 -0.00195 0.00000 0.15566 25 A9 0.04980 0.00264 0.00000 0.15993 26 A10 0.04175 -0.03376 -0.00035 0.16052 27 A11 -0.01965 0.15306 0.00000 0.17152 28 A12 0.00036 -0.00087 -0.00042 0.20400 29 A13 -0.11711 -0.07635 0.00022 0.34285 30 A14 -0.01965 0.15306 0.00005 0.34431 31 A15 0.04175 -0.03376 0.00000 0.34435 32 A16 0.04980 0.00264 0.00000 0.34435 33 A17 -0.04961 -0.00195 0.00000 0.34440 34 A18 0.00036 -0.00087 0.00000 0.34440 35 A19 0.01830 0.00138 -0.00014 0.34484 36 A20 -0.00571 0.00203 0.00000 0.34599 37 A21 -0.01256 -0.00309 -0.00024 0.34663 38 A22 -0.03834 0.00894 -0.00038 0.38662 39 A23 0.03575 -0.01283 0.00027 0.45100 40 A24 0.00134 0.00348 0.00188 0.48415 41 A25 0.10801 -0.08224 0.00000 0.49094 42 A26 -0.07205 -0.06254 0.00000 0.49094 43 A27 0.05518 0.15184 0.000001000.00000 44 A28 0.10801 -0.08224 0.000001000.00000 45 A29 0.05518 0.15184 0.000001000.00000 46 A30 -0.07205 -0.06254 0.000001000.00000 47 D1 0.04527 -0.00723 0.000001000.00000 48 D2 0.04426 -0.02080 0.000001000.00000 49 D3 -0.00658 -0.02432 0.000001000.00000 50 D4 -0.00760 -0.03789 0.000001000.00000 51 D5 0.06104 -0.23105 0.000001000.00000 52 D6 0.06810 -0.06456 0.000001000.00000 53 D7 -0.00930 -0.03963 0.000001000.00000 54 D8 0.06195 -0.21755 0.000001000.00000 55 D9 0.06902 -0.05106 0.000001000.00000 56 D10 -0.00839 -0.02612 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01898 -0.18778 0.000001000.00000 59 D13 0.02128 -0.11469 0.000001000.00000 60 D14 -0.02128 0.11469 0.000001000.00000 61 D15 -0.04026 -0.07309 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01898 0.18778 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04026 0.07309 0.000001000.00000 66 D20 -0.06104 0.23105 0.000001000.00000 67 D21 -0.06195 0.21755 0.000001000.00000 68 D22 0.00930 0.03963 0.000001000.00000 69 D23 0.00839 0.02612 0.000001000.00000 70 D24 -0.06810 0.06456 0.000001000.00000 71 D25 -0.06902 0.05106 0.000001000.00000 72 D26 0.00658 0.02432 0.000001000.00000 73 D27 -0.04527 0.00723 0.000001000.00000 74 D28 0.00760 0.03789 0.000001000.00000 75 D29 -0.04426 0.02080 0.000001000.00000 76 D30 0.11454 0.24698 0.000001000.00000 77 D31 0.11353 0.23341 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03900 0.31225 0.000001000.00000 80 D34 0.08263 0.17501 0.000001000.00000 81 D35 -0.08263 -0.17501 0.000001000.00000 82 D36 -0.04362 0.13724 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03900 -0.31225 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04362 -0.13724 0.000001000.00000 87 D41 -0.11454 -0.24698 0.000001000.00000 88 D42 -0.11353 -0.23341 0.000001000.00000 RFO step: Lambda0=2.546462764D-03 Lambda=-1.42194053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.04080213 RMS(Int)= 0.00105695 Iteration 2 RMS(Cart)= 0.00107431 RMS(Int)= 0.00050890 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00050890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59002 0.00072 0.00000 -0.00101 -0.00120 2.58882 R2 2.02331 0.00014 0.00000 0.00011 0.00011 2.02343 R3 2.02942 -0.00050 0.00000 -0.00039 -0.00039 2.02903 R4 2.60336 0.00077 0.00000 0.00040 0.00048 2.60384 R5 2.03428 -0.00024 0.00000 0.00007 0.00007 2.03435 R6 8.89651 -0.00521 0.00000 -0.03692 -0.03698 8.85952 R7 2.02310 0.00015 0.00000 0.00017 0.00017 2.02327 R8 2.02798 -0.00021 0.00000 -0.00002 -0.00002 2.02796 R9 2.60336 0.00077 0.00000 0.00040 0.00048 2.60384 R10 2.02798 -0.00021 0.00000 -0.00002 -0.00002 2.02796 R11 2.02310 0.00015 0.00000 0.00017 0.00017 2.02327 R12 2.59002 0.00072 0.00000 -0.00101 -0.00120 2.58882 R13 2.03428 -0.00024 0.00000 0.00007 0.00007 2.03435 R14 2.02942 -0.00050 0.00000 -0.00039 -0.00039 2.02903 R15 2.02331 0.00014 0.00000 0.00011 0.00011 2.02343 R16 10.31006 -0.00412 0.00000 -0.05351 -0.05340 10.25666 A1 2.11737 -0.00015 0.00000 -0.00177 -0.00273 2.11464 A2 2.11229 0.00058 0.00000 0.00086 0.00239 2.11468 A3 2.05317 -0.00044 0.00000 0.00083 0.00026 2.05343 A4 2.19982 0.00032 0.00000 0.00098 0.00092 2.20074 A5 2.04062 -0.00025 0.00000 -0.00144 -0.00142 2.03920 A6 2.04239 -0.00007 0.00000 0.00054 0.00058 2.04296 A7 0.86377 -0.00023 0.00000 -0.02426 -0.02322 0.84055 A8 2.11088 0.00016 0.00000 0.00051 0.00011 2.11099 A9 2.11777 0.00023 0.00000 -0.00078 0.00009 2.11785 A10 1.51720 0.00057 0.00000 -0.00735 -0.00728 1.50992 A11 2.38661 -0.00003 0.00000 0.04277 0.04186 2.42847 A12 2.05451 -0.00039 0.00000 0.00022 -0.00026 2.05425 A13 0.86377 -0.00023 0.00000 -0.02426 -0.02322 0.84055 A14 2.38661 -0.00003 0.00000 0.04277 0.04186 2.42847 A15 1.51720 0.00057 0.00000 -0.00735 -0.00728 1.50992 A16 2.11777 0.00023 0.00000 -0.00078 0.00009 2.11785 A17 2.11088 0.00016 0.00000 0.00051 0.00011 2.11099 A18 2.05451 -0.00039 0.00000 0.00022 -0.00026 2.05425 A19 2.19982 0.00032 0.00000 0.00098 0.00092 2.20074 A20 2.04239 -0.00007 0.00000 0.00054 0.00058 2.04296 A21 2.04062 -0.00025 0.00000 -0.00144 -0.00142 2.03920 A22 2.11229 0.00058 0.00000 0.00086 0.00239 2.11468 A23 2.11737 -0.00015 0.00000 -0.00177 -0.00273 2.11464 A24 2.05317 -0.00044 0.00000 0.00083 0.00026 2.05343 A25 0.61809 -0.00026 0.00000 -0.02388 -0.02293 0.59516 A26 1.72957 0.00033 0.00000 -0.01780 -0.01752 1.71205 A27 2.34409 0.00008 0.00000 0.04378 0.04274 2.38683 A28 0.61809 -0.00026 0.00000 -0.02388 -0.02293 0.59516 A29 2.34409 0.00008 0.00000 0.04378 0.04274 2.38683 A30 1.72957 0.00033 0.00000 -0.01780 -0.01752 1.71205 D1 3.11180 0.00018 0.00000 -0.00503 -0.00501 3.10680 D2 0.00018 -0.00014 0.00000 -0.00857 -0.00849 -0.00831 D3 -0.05901 0.00007 0.00000 -0.00852 -0.00815 -0.06716 D4 3.11256 -0.00024 0.00000 -0.01206 -0.01164 3.10092 D5 -2.27936 0.00035 0.00000 -0.06613 -0.06567 -2.34503 D6 3.06953 -0.00018 0.00000 -0.01795 -0.01782 3.05171 D7 -0.06349 0.00014 0.00000 -0.01206 -0.01191 -0.07540 D8 0.83223 0.00066 0.00000 -0.06262 -0.06221 0.77002 D9 -0.10206 0.00013 0.00000 -0.01443 -0.01436 -0.11642 D10 3.04810 0.00045 0.00000 -0.00855 -0.00845 3.03965 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.48041 0.00018 0.00000 -0.05786 -0.05823 -1.53864 D13 0.76247 0.00026 0.00000 -0.03393 -0.03400 0.72847 D14 -0.76247 -0.00026 0.00000 0.03393 0.03400 -0.72847 D15 0.89871 -0.00007 0.00000 -0.02393 -0.02423 0.87448 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.48041 -0.00018 0.00000 0.05786 0.05823 1.53864 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.89871 0.00007 0.00000 0.02393 0.02423 -0.87448 D20 2.27936 -0.00035 0.00000 0.06613 0.06567 2.34503 D21 -0.83223 -0.00066 0.00000 0.06262 0.06221 -0.77002 D22 0.06349 -0.00014 0.00000 0.01206 0.01191 0.07540 D23 -3.04810 -0.00045 0.00000 0.00855 0.00845 -3.03965 D24 -3.06953 0.00018 0.00000 0.01795 0.01782 -3.05171 D25 0.10206 -0.00013 0.00000 0.01443 0.01436 0.11642 D26 0.05901 -0.00007 0.00000 0.00852 0.00815 0.06716 D27 -3.11180 -0.00018 0.00000 0.00503 0.00501 -3.10680 D28 -3.11256 0.00024 0.00000 0.01206 0.01164 -3.10092 D29 -0.00018 0.00014 0.00000 0.00857 0.00849 0.00831 D30 2.10704 -0.00048 0.00000 0.07197 0.07201 2.17904 D31 -1.00458 -0.00079 0.00000 0.06843 0.06852 -0.93606 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.70102 -0.00078 0.00000 0.09381 0.09484 1.79586 D34 -0.81869 -0.00060 0.00000 0.05419 0.05485 -0.76384 D35 0.81869 0.00060 0.00000 -0.05419 -0.05485 0.76384 D36 -0.62188 -0.00018 0.00000 0.03963 0.03999 -0.58188 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.70102 0.00078 0.00000 -0.09381 -0.09484 -1.79586 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.62188 0.00018 0.00000 -0.03963 -0.03999 0.58188 D41 -2.10704 0.00048 0.00000 -0.07197 -0.07201 -2.17904 D42 1.00458 0.00079 0.00000 -0.06843 -0.06852 0.93606 Item Value Threshold Converged? Maximum Force 0.005209 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.153647 0.001800 NO RMS Displacement 0.040846 0.001200 NO Predicted change in Energy= 2.511473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374126 0.134076 0.210370 2 6 0 0.653472 0.533289 1.490737 3 6 0 1.489533 1.566290 1.854742 4 6 0 1.055406 -2.818318 3.456774 5 6 0 1.891467 -1.785317 3.820779 6 6 0 2.170813 -1.386104 5.101146 7 1 0 -0.265721 -0.702655 0.018055 8 1 0 0.193920 -0.028127 2.286067 9 1 0 2.351019 -1.223901 3.025449 10 1 0 1.779618 -1.919107 5.947161 11 1 0 2.810660 -0.549373 5.293461 12 1 0 0.765321 0.667079 -0.635645 13 1 0 1.586279 1.861433 2.879368 14 1 0 2.055183 2.110856 1.123214 15 1 0 0.489755 -3.362885 4.188302 16 1 0 0.958659 -3.113461 2.432148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369944 0.000000 3 C 2.449353 1.377893 0.000000 4 C 4.440711 3.906420 4.688258 0.000000 5 C 4.361358 3.512500 3.906420 1.377893 0.000000 6 C 5.427589 4.361358 4.440711 2.449353 1.369944 7 H 1.070751 2.131025 3.406236 4.248081 4.504034 8 H 2.089809 1.076534 2.099242 3.146089 2.885259 9 H 3.698226 2.885259 3.146089 2.099242 1.076534 10 H 6.253138 5.209814 5.383311 2.745012 2.133521 11 H 5.678170 4.504034 4.248081 3.406236 2.131025 12 H 1.073716 2.133521 2.745012 5.383311 5.209814 13 H 3.402445 2.135976 1.070667 4.745028 3.778647 14 H 2.750800 2.142099 1.073148 5.544530 4.741711 15 H 5.297740 4.741711 5.544530 1.073148 2.142099 16 H 3.977999 3.778647 4.745028 1.070667 2.135976 6 7 8 9 10 6 C 0.000000 7 H 5.678170 0.000000 8 H 3.698226 2.410422 0.000000 9 H 2.089809 4.020378 2.574808 0.000000 10 H 1.073716 6.388855 4.415184 3.057157 0.000000 11 H 1.070751 6.108807 4.020378 2.410422 1.834814 12 H 6.253138 1.834814 3.057157 4.415184 7.144962 13 H 3.977999 4.265157 2.420972 3.182051 4.872496 14 H 5.297740 3.811013 3.064601 3.850536 6.291820 15 H 2.750800 5.003851 3.850536 3.064601 2.615688 16 H 3.402445 3.624767 3.182051 2.420972 3.802074 11 12 13 14 15 11 H 0.000000 12 H 6.388855 0.000000 13 H 3.624767 3.802074 0.000000 14 H 5.003851 2.615688 1.834710 0.000000 15 H 3.811013 6.291820 5.496286 6.465846 0.000000 16 H 4.265157 4.872496 5.034231 5.496286 1.834710 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898344 0.760090 -2.445388 2 6 0 -0.618997 1.159303 -1.165021 3 6 0 0.217063 2.192304 -0.801016 4 6 0 -0.217063 -2.192304 0.801016 5 6 0 0.618997 -1.159303 1.165021 6 6 0 0.898344 -0.760090 2.445388 7 1 0 -1.538191 -0.076641 -2.637703 8 1 0 -1.078549 0.597887 -0.369691 9 1 0 1.078549 -0.597887 0.369691 10 1 0 0.507149 -1.293093 3.291403 11 1 0 1.538191 0.076641 2.637703 12 1 0 -0.507149 1.293093 -3.291403 13 1 0 0.313810 2.487447 0.223610 14 1 0 0.782714 2.736871 -1.532544 15 1 0 -0.782714 -2.736871 1.532544 16 1 0 -0.313810 -2.487447 -0.223610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0576522 1.3624163 1.1037754 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.4988533978 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.468426276 A.U. after 11 cycles Convg = 0.4039D-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 0.002122668 0.000020823 0.002952375 2 6 -0.001695893 -0.001223198 0.001287773 3 6 0.000083500 -0.005025717 0.001699108 4 6 -0.000083500 0.005025717 -0.001699108 5 6 0.001695893 0.001223198 -0.001287773 6 6 -0.002122668 -0.000020823 -0.002952375 7 1 -0.000302324 0.000111197 -0.000414521 8 1 -0.001177687 0.001040274 -0.000333552 9 1 0.001177687 -0.001040274 0.000333552 10 1 0.000071428 0.001102637 0.000231515 11 1 0.000302324 -0.000111197 0.000414521 12 1 -0.000071428 -0.001102637 -0.000231515 13 1 0.000147330 0.000383994 0.000024216 14 1 -0.000084942 0.000200437 0.000392664 15 1 0.000084942 -0.000200437 -0.000392664 16 1 -0.000147330 -0.000383994 -0.000024216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025717 RMS 0.001470641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005052638 RMS 0.000749883 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 28 29 30 Eigenvalues --- 0.00275 0.00384 0.00871 0.01049 0.01585 Eigenvalues --- 0.01852 0.02093 0.02255 0.02258 0.02353 Eigenvalues --- 0.02378 0.02500 0.02620 0.03192 0.04480 Eigenvalues --- 0.07858 0.09570 0.10357 0.12661 0.12706 Eigenvalues --- 0.14227 0.14550 0.15546 0.15805 0.15995 Eigenvalues --- 0.16062 0.17255 0.20322 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34665 0.38663 0.45022 0.48400 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00360 0.00049 -0.00373 0.00209 -0.00062 R6 R7 R8 R9 R10 1 -0.15064 0.00120 -0.00016 0.00209 -0.00016 R11 R12 R13 R14 R15 1 0.00120 -0.00360 -0.00062 -0.00373 0.00049 R16 A1 A2 A3 A4 1 -0.04805 -0.01608 0.01049 0.00483 0.00447 A5 A6 A7 A8 A9 1 -0.00555 0.00152 -0.05693 -0.00197 0.00254 A10 A11 A12 A13 A14 1 -0.03602 0.14355 -0.00097 -0.05693 0.14355 A15 A16 A17 A18 A19 1 -0.03602 0.00254 -0.00197 -0.00097 0.00447 A20 A21 A22 A23 A24 1 0.00152 -0.00555 0.01049 -0.01608 0.00483 A25 A26 A27 A28 A29 1 -0.08424 -0.04626 0.13561 -0.08424 0.13561 A30 D1 D2 D3 D4 1 -0.04626 -0.00301 -0.02339 -0.03160 -0.05199 D5 D6 D7 D8 D9 1 -0.23068 -0.07565 -0.04203 -0.21035 -0.05532 D10 D11 D12 D13 D14 1 -0.02170 0.00000 -0.18302 -0.10984 0.10984 D15 D16 D17 D18 D19 1 -0.07318 0.00000 0.18302 0.00000 0.07318 D20 D21 D22 D23 D24 1 0.23068 0.21035 0.04203 0.02170 0.07565 D25 D26 D27 D28 D29 1 0.05532 0.03160 0.00301 0.05199 0.02339 D30 D31 D32 D33 D34 1 0.23619 0.21580 0.00000 0.33489 0.16865 D35 D36 D37 D38 D39 1 -0.16865 0.16625 0.00000 -0.33489 0.00000 D40 D41 D42 1 -0.16625 -0.23619 -0.21580 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03435 -0.00360 -0.00168 0.00275 2 R2 0.00074 0.00049 0.00000 0.00384 3 R3 0.00040 -0.00373 0.00000 0.00871 4 R4 -0.04227 0.00209 -0.00135 0.01049 5 R5 -0.00074 -0.00062 0.00000 0.01585 6 R6 0.68662 -0.15064 -0.00104 0.01852 7 R7 -0.00291 0.00120 0.00000 0.02093 8 R8 -0.00230 -0.00016 0.00000 0.02255 9 R9 -0.04227 0.00209 -0.00153 0.02258 10 R10 -0.00230 -0.00016 0.00000 0.02353 11 R11 -0.00291 0.00120 -0.00003 0.02378 12 R12 0.03435 -0.00360 -0.00329 0.02500 13 R13 -0.00074 -0.00062 0.00000 0.02620 14 R14 0.00040 -0.00373 0.00047 0.03192 15 R15 0.00074 0.00049 -0.00395 0.04480 16 R16 -0.56073 -0.04805 0.00000 0.07858 17 A1 0.03697 -0.01608 0.00205 0.09570 18 A2 -0.04052 0.01049 0.00000 0.10357 19 A3 0.00218 0.00483 0.00000 0.12661 20 A4 0.01896 0.00447 0.00264 0.12706 21 A5 -0.01295 -0.00555 0.00000 0.14227 22 A6 -0.00596 0.00152 -0.00043 0.14550 23 A7 -0.11794 -0.05693 -0.00051 0.15546 24 A8 -0.05088 -0.00197 0.00000 0.15805 25 A9 0.05318 0.00254 0.00000 0.15995 26 A10 0.04280 -0.03602 -0.00045 0.16062 27 A11 -0.02128 0.14355 0.00000 0.17255 28 A12 -0.00138 -0.00097 0.00004 0.20322 29 A13 -0.11794 -0.05693 0.00024 0.34285 30 A14 -0.02128 0.14355 0.00008 0.34431 31 A15 0.04280 -0.03602 0.00000 0.34435 32 A16 0.05318 0.00254 0.00000 0.34435 33 A17 -0.05088 -0.00197 0.00000 0.34440 34 A18 -0.00138 -0.00097 0.00000 0.34440 35 A19 0.01896 0.00447 -0.00015 0.34484 36 A20 -0.00596 0.00152 0.00000 0.34599 37 A21 -0.01295 -0.00555 -0.00036 0.34665 38 A22 -0.04052 0.01049 -0.00037 0.38663 39 A23 0.03697 -0.01608 0.00001 0.45022 40 A24 0.00218 0.00483 0.00162 0.48400 41 A25 0.11011 -0.08424 0.00000 0.49094 42 A26 -0.07350 -0.04626 0.00000 0.49094 43 A27 0.05927 0.13561 0.000001000.00000 44 A28 0.11011 -0.08424 0.000001000.00000 45 A29 0.05927 0.13561 0.000001000.00000 46 A30 -0.07350 -0.04626 0.000001000.00000 47 D1 0.04459 -0.00301 0.000001000.00000 48 D2 0.04292 -0.02339 0.000001000.00000 49 D3 -0.00652 -0.03160 0.000001000.00000 50 D4 -0.00818 -0.05199 0.000001000.00000 51 D5 0.05793 -0.23068 0.000001000.00000 52 D6 0.06538 -0.07565 0.000001000.00000 53 D7 -0.01071 -0.04203 0.000001000.00000 54 D8 0.05951 -0.21035 0.000001000.00000 55 D9 0.06696 -0.05532 0.000001000.00000 56 D10 -0.00914 -0.02170 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02152 -0.18302 0.000001000.00000 59 D13 0.01948 -0.10984 0.000001000.00000 60 D14 -0.01948 0.10984 0.000001000.00000 61 D15 -0.04099 -0.07318 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02152 0.18302 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04099 0.07318 0.000001000.00000 66 D20 -0.05793 0.23068 0.000001000.00000 67 D21 -0.05951 0.21035 0.000001000.00000 68 D22 0.01071 0.04203 0.000001000.00000 69 D23 0.00914 0.02170 0.000001000.00000 70 D24 -0.06538 0.07565 0.000001000.00000 71 D25 -0.06696 0.05532 0.000001000.00000 72 D26 0.00652 0.03160 0.000001000.00000 73 D27 -0.04459 0.00301 0.000001000.00000 74 D28 0.00818 0.05199 0.000001000.00000 75 D29 -0.04292 0.02339 0.000001000.00000 76 D30 0.11403 0.23619 0.000001000.00000 77 D31 0.11237 0.21580 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03952 0.33489 0.000001000.00000 80 D34 0.08126 0.16865 0.000001000.00000 81 D35 -0.08126 -0.16865 0.000001000.00000 82 D36 -0.04174 0.16625 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03952 -0.33489 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04174 -0.16625 0.000001000.00000 87 D41 -0.11403 -0.23619 0.000001000.00000 88 D42 -0.11237 -0.21580 0.000001000.00000 RFO step: Lambda0=3.548837116D-03 Lambda=-1.17676710D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.03815661 RMS(Int)= 0.00098471 Iteration 2 RMS(Cart)= 0.00099102 RMS(Int)= 0.00050548 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00050548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 0.00049 0.00000 -0.00128 -0.00146 2.58736 R2 2.02343 0.00017 0.00000 0.00014 0.00014 2.02356 R3 2.02903 -0.00039 0.00000 -0.00079 -0.00079 2.02824 R4 2.60384 0.00071 0.00000 0.00041 0.00050 2.60434 R5 2.03435 -0.00029 0.00000 -0.00015 -0.00015 2.03421 R6 8.85952 -0.00505 0.00000 -0.06204 -0.06207 8.79745 R7 2.02327 0.00014 0.00000 0.00024 0.00024 2.02350 R8 2.02796 -0.00021 0.00000 -0.00003 -0.00003 2.02792 R9 2.60384 0.00071 0.00000 0.00041 0.00050 2.60434 R10 2.02796 -0.00021 0.00000 -0.00003 -0.00003 2.02792 R11 2.02327 0.00014 0.00000 0.00024 0.00024 2.02350 R12 2.58882 0.00049 0.00000 -0.00128 -0.00146 2.58736 R13 2.03435 -0.00029 0.00000 -0.00015 -0.00015 2.03421 R14 2.02903 -0.00039 0.00000 -0.00079 -0.00079 2.02824 R15 2.02343 0.00017 0.00000 0.00014 0.00014 2.02356 R16 10.25666 -0.00321 0.00000 -0.03523 -0.03516 10.22150 A1 2.11464 0.00006 0.00000 -0.00285 -0.00376 2.11088 A2 2.11468 0.00038 0.00000 0.00120 0.00280 2.11747 A3 2.05343 -0.00044 0.00000 0.00144 0.00075 2.05418 A4 2.20074 0.00051 0.00000 0.00202 0.00194 2.20268 A5 2.03920 -0.00041 0.00000 -0.00225 -0.00223 2.03698 A6 2.04296 -0.00009 0.00000 0.00036 0.00040 2.04336 A7 0.84055 0.00002 0.00000 -0.01777 -0.01677 0.82378 A8 2.11099 0.00022 0.00000 0.00052 0.00028 2.11128 A9 2.11785 0.00007 0.00000 -0.00087 -0.00026 2.11759 A10 1.50992 0.00044 0.00000 -0.00846 -0.00845 1.50147 A11 2.42847 -0.00020 0.00000 0.04003 0.03924 2.46771 A12 2.05425 -0.00029 0.00000 0.00024 -0.00016 2.05409 A13 0.84055 0.00002 0.00000 -0.01777 -0.01677 0.82378 A14 2.42847 -0.00020 0.00000 0.04003 0.03924 2.46771 A15 1.50992 0.00044 0.00000 -0.00846 -0.00845 1.50147 A16 2.11785 0.00007 0.00000 -0.00087 -0.00026 2.11759 A17 2.11099 0.00022 0.00000 0.00052 0.00028 2.11128 A18 2.05425 -0.00029 0.00000 0.00024 -0.00016 2.05409 A19 2.20074 0.00051 0.00000 0.00202 0.00194 2.20268 A20 2.04296 -0.00009 0.00000 0.00036 0.00040 2.04336 A21 2.03920 -0.00041 0.00000 -0.00225 -0.00223 2.03698 A22 2.11468 0.00038 0.00000 0.00120 0.00280 2.11747 A23 2.11464 0.00006 0.00000 -0.00285 -0.00376 2.11088 A24 2.05343 -0.00044 0.00000 0.00144 0.00075 2.05418 A25 0.59516 -0.00017 0.00000 -0.02498 -0.02409 0.57107 A26 1.71205 0.00051 0.00000 -0.01239 -0.01224 1.69981 A27 2.38683 -0.00016 0.00000 0.03875 0.03753 2.42436 A28 0.59516 -0.00017 0.00000 -0.02498 -0.02409 0.57107 A29 2.38683 -0.00016 0.00000 0.03875 0.03753 2.42436 A30 1.71205 0.00051 0.00000 -0.01239 -0.01224 1.69981 D1 3.10680 0.00016 0.00000 -0.00362 -0.00361 3.10319 D2 -0.00831 -0.00014 0.00000 -0.00959 -0.00951 -0.01782 D3 -0.06716 0.00006 0.00000 -0.01110 -0.01068 -0.07784 D4 3.10092 -0.00024 0.00000 -0.01707 -0.01659 3.08434 D5 -2.34503 0.00049 0.00000 -0.06646 -0.06589 -2.41092 D6 3.05171 -0.00007 0.00000 -0.02181 -0.02166 3.03005 D7 -0.07540 0.00018 0.00000 -0.01290 -0.01274 -0.08814 D8 0.77002 0.00079 0.00000 -0.06051 -0.06000 0.71002 D9 -0.11642 0.00022 0.00000 -0.01586 -0.01577 -0.13219 D10 3.03965 0.00047 0.00000 -0.00695 -0.00685 3.03281 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.53864 0.00032 0.00000 -0.05594 -0.05613 -1.59477 D13 0.72847 0.00027 0.00000 -0.03232 -0.03227 0.69620 D14 -0.72847 -0.00027 0.00000 0.03232 0.03227 -0.69620 D15 0.87448 0.00005 0.00000 -0.02362 -0.02386 0.85062 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.53864 -0.00032 0.00000 0.05594 0.05613 1.59477 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.87448 -0.00005 0.00000 0.02362 0.02386 -0.85062 D20 2.34503 -0.00049 0.00000 0.06646 0.06589 2.41092 D21 -0.77002 -0.00079 0.00000 0.06051 0.06000 -0.71002 D22 0.07540 -0.00018 0.00000 0.01290 0.01274 0.08814 D23 -3.03965 -0.00047 0.00000 0.00695 0.00685 -3.03281 D24 -3.05171 0.00007 0.00000 0.02181 0.02166 -3.03005 D25 0.11642 -0.00022 0.00000 0.01586 0.01577 0.13219 D26 0.06716 -0.00006 0.00000 0.01110 0.01068 0.07784 D27 -3.10680 -0.00016 0.00000 0.00362 0.00361 -3.10319 D28 -3.10092 0.00024 0.00000 0.01707 0.01659 -3.08434 D29 0.00831 0.00014 0.00000 0.00959 0.00951 0.01782 D30 2.17904 -0.00071 0.00000 0.06832 0.06840 2.24745 D31 -0.93606 -0.00101 0.00000 0.06235 0.06250 -0.87356 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.79586 -0.00091 0.00000 0.10110 0.10213 1.89800 D34 -0.76384 -0.00066 0.00000 0.05167 0.05229 -0.71156 D35 0.76384 0.00066 0.00000 -0.05167 -0.05229 0.71156 D36 -0.58188 -0.00026 0.00000 0.04943 0.04984 -0.53204 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.79586 0.00091 0.00000 -0.10110 -0.10213 -1.89800 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.58188 0.00026 0.00000 -0.04943 -0.04984 0.53204 D41 -2.17904 0.00071 0.00000 -0.06832 -0.06840 -2.24745 D42 0.93606 0.00101 0.00000 -0.06235 -0.06250 0.87356 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.137353 0.001800 NO RMS Displacement 0.038270 0.001200 NO Predicted change in Energy= 4.697432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382394 0.124999 0.214852 2 6 0 0.690606 0.501570 1.494631 3 6 0 1.508372 1.548842 1.860419 4 6 0 1.036566 -2.800871 3.451097 5 6 0 1.854333 -1.753598 3.816885 6 6 0 2.162545 -1.377028 5.096664 7 1 0 -0.237347 -0.727569 0.025879 8 1 0 0.266604 -0.089317 2.288250 9 1 0 2.278335 -1.162712 3.023265 10 1 0 1.822887 -1.944107 5.942256 11 1 0 2.782286 -0.524460 5.285637 12 1 0 0.722052 0.692078 -0.630741 13 1 0 1.612814 1.833666 2.887337 14 1 0 2.045064 2.120053 1.127420 15 1 0 0.499875 -3.372082 4.184096 16 1 0 0.932124 -3.085695 2.424178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369173 0.000000 3 C 2.450112 1.378159 0.000000 4 C 4.411569 3.854032 4.655412 0.000000 5 C 4.320923 3.439899 3.854032 1.378159 0.000000 6 C 5.408984 4.320923 4.411569 2.450112 1.369173 7 H 1.070823 2.128171 3.405161 4.201614 4.449673 8 H 2.087659 1.076456 2.099665 3.049193 2.761782 9 H 3.624910 2.761782 3.049193 2.099665 1.076456 10 H 6.257746 5.200458 5.381544 2.749222 2.134124 11 H 5.647490 4.449673 4.201614 3.405161 2.128171 12 H 1.073300 2.134124 2.749222 5.381544 5.200458 13 H 3.402302 2.136488 1.070791 4.704128 3.713604 14 H 2.752724 2.142169 1.073130 5.534622 4.719616 15 H 5.291340 4.719616 5.534622 1.073130 2.142169 16 H 3.935973 3.713604 4.704128 1.070791 2.136488 6 7 8 9 10 6 C 0.000000 7 H 5.647490 0.000000 8 H 3.624910 2.404092 0.000000 9 H 2.087659 3.937300 2.395722 0.000000 10 H 1.073300 6.381853 4.383380 3.055899 0.000000 11 H 1.070823 6.068319 3.937300 2.404092 1.834937 12 H 6.257746 1.834937 3.055899 4.383380 7.166980 13 H 3.935973 4.262742 2.422613 3.072405 4.862945 14 H 5.291340 3.812053 3.064598 3.798051 6.304714 15 H 2.752724 4.982742 3.798051 3.064598 2.623090 16 H 3.402302 3.560936 3.072405 2.422613 3.804412 11 12 13 14 15 11 H 0.000000 12 H 6.381853 0.000000 13 H 3.560936 3.804412 0.000000 14 H 4.982742 2.623090 1.834712 0.000000 15 H 3.812053 6.304714 5.479054 6.472591 0.000000 16 H 4.262742 4.862945 4.987782 5.479054 1.834712 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890075 0.751013 -2.440906 2 6 0 -0.581863 1.127584 -1.161127 3 6 0 0.235903 2.174857 -0.795339 4 6 0 -0.235903 -2.174857 0.795339 5 6 0 0.581863 -1.127584 1.161127 6 6 0 0.890075 -0.751013 2.440906 7 1 0 -1.509817 -0.101554 -2.629879 8 1 0 -1.005865 0.536697 -0.367507 9 1 0 1.005865 -0.536697 0.367507 10 1 0 0.550417 -1.318093 3.286498 11 1 0 1.509817 0.101554 2.629879 12 1 0 -0.550417 1.318093 -3.286498 13 1 0 0.340345 2.459681 0.231579 14 1 0 0.772594 2.746068 -1.528338 15 1 0 -0.772594 -2.746068 1.528338 16 1 0 -0.340345 -2.459681 -0.231579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1108464 1.3875508 1.1180788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 196.2857791243 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.467930576 A.U. after 11 cycles Convg = 0.4652D-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 0.001508190 0.000082392 0.002842223 2 6 -0.002386152 -0.000736114 0.001022690 3 6 -0.000263562 -0.004778111 0.001596624 4 6 0.000263562 0.004778111 -0.001596624 5 6 0.002386152 0.000736114 -0.001022690 6 6 -0.001508190 -0.000082392 -0.002842223 7 1 -0.000279046 0.000114106 -0.000702915 8 1 -0.001480089 0.001167061 -0.000366956 9 1 0.001480089 -0.001167061 0.000366956 10 1 -0.000373121 0.001112329 0.000427392 11 1 0.000279046 -0.000114106 0.000702915 12 1 0.000373121 -0.001112329 -0.000427392 13 1 0.000296781 0.000182766 0.000020813 14 1 0.000105200 0.000074369 0.000432160 15 1 -0.000105200 -0.000074369 -0.000432160 16 1 -0.000296781 -0.000182766 -0.000020813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778111 RMS 0.001432465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004782245 RMS 0.000731260 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 29 30 31 Eigenvalues --- 0.00321 0.00386 0.00821 0.01035 0.01438 Eigenvalues --- 0.01863 0.01953 0.02077 0.02132 0.02344 Eigenvalues --- 0.02353 0.02442 0.02517 0.03105 0.04483 Eigenvalues --- 0.08110 0.09663 0.10764 0.12933 0.13086 Eigenvalues --- 0.14543 0.14745 0.15702 0.15995 0.16031 Eigenvalues --- 0.16074 0.17395 0.20237 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34666 0.38662 0.45007 0.48383 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00463 0.00052 -0.00486 0.00205 -0.00146 R6 R7 R8 R9 R10 1 -0.23658 0.00130 -0.00019 0.00205 -0.00019 R11 R12 R13 R14 R15 1 0.00130 -0.00463 -0.00146 -0.00486 0.00052 R16 A1 A2 A3 A4 1 0.05604 -0.01998 0.01269 0.00589 0.00703 A5 A6 A7 A8 A9 1 -0.00807 0.00152 -0.02853 -0.00122 0.00191 A10 A11 A12 A13 A14 1 -0.04395 0.13366 -0.00154 -0.02853 0.13366 A15 A16 A17 A18 A19 1 -0.04395 0.00191 -0.00122 -0.00154 0.00703 A20 A21 A22 A23 A24 1 0.00152 -0.00807 0.01269 -0.01998 0.00589 A25 A26 A27 A28 A29 1 -0.08979 -0.02672 0.11410 -0.08979 0.11410 A30 D1 D2 D3 D4 1 -0.02672 0.00026 -0.02902 -0.04243 -0.07171 D5 D6 D7 D8 D9 1 -0.22873 -0.09096 -0.04690 -0.19945 -0.06168 D10 D11 D12 D13 D14 1 -0.01762 0.00000 -0.16064 -0.09959 0.09959 D15 D16 D17 D18 D19 1 -0.06105 0.00000 0.16064 0.00000 0.06105 D20 D21 D22 D23 D24 1 0.22873 0.19945 0.04690 0.01762 0.09096 D25 D26 D27 D28 D29 1 0.06168 0.04243 -0.00026 0.07171 0.02902 D30 D31 D32 D33 D34 1 0.21701 0.18773 0.00000 0.35586 0.15495 D35 D36 D37 D38 D39 1 -0.15495 0.20091 0.00000 -0.35586 0.00000 D40 D41 D42 1 -0.20091 -0.21701 -0.18773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03363 -0.00463 -0.00237 0.00321 2 R2 0.00076 0.00052 0.00000 0.00386 3 R3 0.00040 -0.00486 0.00000 0.00821 4 R4 -0.04266 0.00205 -0.00066 0.01035 5 R5 -0.00073 -0.00146 0.00000 0.01438 6 R6 0.68458 -0.23658 -0.00040 0.01863 7 R7 -0.00289 0.00130 0.00000 0.01953 8 R8 -0.00229 -0.00019 0.00000 0.02077 9 R9 -0.04266 0.00205 0.00152 0.02132 10 R10 -0.00229 -0.00019 -0.00117 0.02344 11 R11 -0.00289 0.00130 0.00000 0.02353 12 R12 0.03363 -0.00463 0.00000 0.02442 13 R13 -0.00073 -0.00146 -0.00281 0.02517 14 R14 0.00040 -0.00486 0.00075 0.03105 15 R15 0.00076 0.00052 -0.00432 0.04483 16 R16 -0.56256 0.05604 0.00000 0.08110 17 A1 0.03783 -0.01998 0.00178 0.09663 18 A2 -0.04211 0.01269 0.00000 0.10764 19 A3 0.00266 0.00589 0.00197 0.12933 20 A4 0.02019 0.00703 0.00000 0.13086 21 A5 -0.01373 -0.00807 0.00000 0.14543 22 A6 -0.00641 0.00152 -0.00072 0.14745 23 A7 -0.11875 -0.02853 0.00027 0.15702 24 A8 -0.05220 -0.00122 0.00000 0.15995 25 A9 0.05654 0.00191 0.00000 0.16031 26 A10 0.04324 -0.04395 -0.00049 0.16074 27 A11 -0.02245 0.13366 0.00000 0.17395 28 A12 -0.00287 -0.00154 0.00055 0.20237 29 A13 -0.11875 -0.02853 0.00024 0.34285 30 A14 -0.02245 0.13366 0.00012 0.34431 31 A15 0.04324 -0.04395 0.00000 0.34435 32 A16 0.05654 0.00191 0.00000 0.34435 33 A17 -0.05220 -0.00122 0.00000 0.34440 34 A18 -0.00287 -0.00154 0.00000 0.34440 35 A19 0.02019 0.00703 -0.00017 0.34484 36 A20 -0.00641 0.00152 0.00000 0.34599 37 A21 -0.01373 -0.00807 -0.00052 0.34666 38 A22 -0.04211 0.01269 -0.00020 0.38662 39 A23 0.03783 -0.01998 -0.00039 0.45007 40 A24 0.00266 0.00589 0.00116 0.48383 41 A25 0.11207 -0.08979 0.00000 0.49094 42 A26 -0.07524 -0.02672 0.00000 0.49094 43 A27 0.06371 0.11410 0.000001000.00000 44 A28 0.11207 -0.08979 0.000001000.00000 45 A29 0.06371 0.11410 0.000001000.00000 46 A30 -0.07524 -0.02672 0.000001000.00000 47 D1 0.04346 0.00026 0.000001000.00000 48 D2 0.04101 -0.02902 0.000001000.00000 49 D3 -0.00614 -0.04243 0.000001000.00000 50 D4 -0.00859 -0.07171 0.000001000.00000 51 D5 0.05388 -0.22873 0.000001000.00000 52 D6 0.06288 -0.09096 0.000001000.00000 53 D7 -0.01234 -0.04690 0.000001000.00000 54 D8 0.05627 -0.19945 0.000001000.00000 55 D9 0.06526 -0.06168 0.000001000.00000 56 D10 -0.00996 -0.01762 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02440 -0.16064 0.000001000.00000 59 D13 0.01696 -0.09959 0.000001000.00000 60 D14 -0.01696 0.09959 0.000001000.00000 61 D15 -0.04137 -0.06105 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02440 0.16064 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04137 0.06105 0.000001000.00000 66 D20 -0.05388 0.22873 0.000001000.00000 67 D21 -0.05627 0.19945 0.000001000.00000 68 D22 0.01234 0.04690 0.000001000.00000 69 D23 0.00996 0.01762 0.000001000.00000 70 D24 -0.06288 0.09096 0.000001000.00000 71 D25 -0.06526 0.06168 0.000001000.00000 72 D26 0.00614 0.04243 0.000001000.00000 73 D27 -0.04346 -0.00026 0.000001000.00000 74 D28 0.00859 0.07171 0.000001000.00000 75 D29 -0.04101 0.02902 0.000001000.00000 76 D30 0.11383 0.21701 0.000001000.00000 77 D31 0.11138 0.18773 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04154 0.35586 0.000001000.00000 80 D34 0.08066 0.15495 0.000001000.00000 81 D35 -0.08066 -0.15495 0.000001000.00000 82 D36 -0.03912 0.20091 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04154 -0.35586 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03912 -0.20091 0.000001000.00000 87 D41 -0.11383 -0.21701 0.000001000.00000 88 D42 -0.11138 -0.18773 0.000001000.00000 RFO step: Lambda0=4.465463444D-03 Lambda=-1.00408751D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.03575990 RMS(Int)= 0.00091124 Iteration 2 RMS(Cart)= 0.00088001 RMS(Int)= 0.00050481 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00050481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58736 0.00014 0.00000 -0.00159 -0.00174 2.58562 R2 2.02356 0.00019 0.00000 0.00015 0.00015 2.02371 R3 2.02824 -0.00013 0.00000 -0.00125 -0.00125 2.02700 R4 2.60434 0.00061 0.00000 0.00040 0.00054 2.60489 R5 2.03421 -0.00033 0.00000 -0.00045 -0.00045 2.03376 R6 8.79745 -0.00478 0.00000 -0.09118 -0.09118 8.70627 R7 2.02350 0.00010 0.00000 0.00029 0.00029 2.02379 R8 2.02792 -0.00020 0.00000 -0.00005 -0.00005 2.02787 R9 2.60434 0.00061 0.00000 0.00040 0.00054 2.60489 R10 2.02792 -0.00020 0.00000 -0.00005 -0.00005 2.02787 R11 2.02350 0.00010 0.00000 0.00029 0.00029 2.02379 R12 2.58736 0.00014 0.00000 -0.00159 -0.00174 2.58562 R13 2.03421 -0.00033 0.00000 -0.00045 -0.00045 2.03376 R14 2.02824 -0.00013 0.00000 -0.00125 -0.00125 2.02700 R15 2.02356 0.00019 0.00000 0.00015 0.00015 2.02371 R16 10.22150 -0.00209 0.00000 0.00370 0.00370 10.22520 A1 2.11088 0.00035 0.00000 -0.00416 -0.00503 2.10585 A2 2.11747 0.00013 0.00000 0.00169 0.00332 2.12079 A3 2.05418 -0.00048 0.00000 0.00205 0.00125 2.05543 A4 2.20268 0.00066 0.00000 0.00292 0.00275 2.20542 A5 2.03698 -0.00058 0.00000 -0.00310 -0.00303 2.03394 A6 2.04336 -0.00007 0.00000 0.00033 0.00040 2.04376 A7 0.82378 0.00033 0.00000 -0.00801 -0.00709 0.81669 A8 2.11128 0.00029 0.00000 0.00079 0.00076 2.11204 A9 2.11759 -0.00015 0.00000 -0.00110 -0.00092 2.11667 A10 1.50147 0.00028 0.00000 -0.01148 -0.01151 1.48996 A11 2.46771 -0.00040 0.00000 0.03700 0.03642 2.50413 A12 2.05409 -0.00014 0.00000 0.00007 -0.00015 2.05394 A13 0.82378 0.00033 0.00000 -0.00801 -0.00709 0.81669 A14 2.46771 -0.00040 0.00000 0.03700 0.03642 2.50413 A15 1.50147 0.00028 0.00000 -0.01148 -0.01151 1.48996 A16 2.11759 -0.00015 0.00000 -0.00110 -0.00092 2.11667 A17 2.11128 0.00029 0.00000 0.00079 0.00076 2.11204 A18 2.05409 -0.00014 0.00000 0.00007 -0.00015 2.05394 A19 2.20268 0.00066 0.00000 0.00292 0.00275 2.20542 A20 2.04336 -0.00007 0.00000 0.00033 0.00040 2.04376 A21 2.03698 -0.00058 0.00000 -0.00310 -0.00303 2.03394 A22 2.11747 0.00013 0.00000 0.00169 0.00332 2.12079 A23 2.11088 0.00035 0.00000 -0.00416 -0.00503 2.10585 A24 2.05418 -0.00048 0.00000 0.00205 0.00125 2.05543 A25 0.57107 -0.00007 0.00000 -0.02736 -0.02662 0.54446 A26 1.69981 0.00076 0.00000 -0.00562 -0.00562 1.69419 A27 2.42436 -0.00046 0.00000 0.03176 0.03032 2.45468 A28 0.57107 -0.00007 0.00000 -0.02736 -0.02662 0.54446 A29 2.42436 -0.00046 0.00000 0.03176 0.03032 2.45468 A30 1.69981 0.00076 0.00000 -0.00562 -0.00562 1.69419 D1 3.10319 0.00010 0.00000 -0.00237 -0.00235 3.10084 D2 -0.01782 -0.00017 0.00000 -0.01159 -0.01149 -0.02931 D3 -0.07784 0.00004 0.00000 -0.01505 -0.01463 -0.09246 D4 3.08434 -0.00023 0.00000 -0.02427 -0.02377 3.06057 D5 -2.41092 0.00067 0.00000 -0.06617 -0.06546 -2.47638 D6 3.03005 0.00006 0.00000 -0.02730 -0.02715 3.00290 D7 -0.08814 0.00022 0.00000 -0.01470 -0.01448 -0.10262 D8 0.71002 0.00093 0.00000 -0.05696 -0.05631 0.65371 D9 -0.13219 0.00032 0.00000 -0.01809 -0.01800 -0.15019 D10 3.03281 0.00048 0.00000 -0.00548 -0.00533 3.02748 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.59477 0.00052 0.00000 -0.04766 -0.04759 -1.64237 D13 0.69620 0.00029 0.00000 -0.02872 -0.02851 0.66769 D14 -0.69620 -0.00029 0.00000 0.02872 0.02851 -0.66769 D15 0.85062 0.00022 0.00000 -0.01894 -0.01908 0.83154 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.59477 -0.00052 0.00000 0.04766 0.04759 1.64237 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.85062 -0.00022 0.00000 0.01894 0.01908 -0.83154 D20 2.41092 -0.00067 0.00000 0.06617 0.06546 2.47638 D21 -0.71002 -0.00093 0.00000 0.05696 0.05631 -0.65371 D22 0.08814 -0.00022 0.00000 0.01470 0.01448 0.10262 D23 -3.03281 -0.00048 0.00000 0.00548 0.00533 -3.02748 D24 -3.03005 -0.00006 0.00000 0.02730 0.02715 -3.00290 D25 0.13219 -0.00032 0.00000 0.01809 0.01800 0.15019 D26 0.07784 -0.00004 0.00000 0.01505 0.01463 0.09246 D27 -3.10319 -0.00010 0.00000 0.00237 0.00235 -3.10084 D28 -3.08434 0.00023 0.00000 0.02427 0.02377 -3.06057 D29 0.01782 0.00017 0.00000 0.01159 0.01149 0.02931 D30 2.24745 -0.00102 0.00000 0.06152 0.06174 2.30918 D31 -0.87356 -0.00128 0.00000 0.05231 0.05260 -0.82097 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.89800 -0.00114 0.00000 0.10784 0.10884 2.00684 D34 -0.71156 -0.00074 0.00000 0.04632 0.04693 -0.66463 D35 0.71156 0.00074 0.00000 -0.04632 -0.04693 0.66463 D36 -0.53204 -0.00040 0.00000 0.06151 0.06191 -0.47013 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.89800 0.00114 0.00000 -0.10784 -0.10884 -2.00684 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.53204 0.00040 0.00000 -0.06151 -0.06191 0.47013 D41 -2.24745 0.00102 0.00000 -0.06152 -0.06174 -2.30918 D42 0.87356 0.00128 0.00000 -0.05231 -0.05260 0.82097 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.114722 0.001800 NO RMS Displacement 0.035926 0.001200 NO Predicted change in Energy= 7.054324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385975 0.118875 0.210591 2 6 0 0.721542 0.467973 1.490295 3 6 0 1.525565 1.522913 1.865479 4 6 0 1.019374 -2.774941 3.446037 5 6 0 1.823397 -1.720001 3.821221 6 6 0 2.158963 -1.370903 5.100925 7 1 0 -0.218324 -0.744622 0.020785 8 1 0 0.324796 -0.150025 2.277005 9 1 0 2.220143 -1.102003 3.034510 10 1 0 1.869121 -1.972360 5.940448 11 1 0 2.763262 -0.507406 5.290731 12 1 0 0.675818 0.720332 -0.628932 13 1 0 1.632025 1.796438 2.895415 14 1 0 2.039856 2.118411 1.135796 15 1 0 0.505083 -3.370439 4.175719 16 1 0 0.912914 -3.048467 2.416101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368252 0.000000 3 C 2.451252 1.378446 0.000000 4 C 4.386739 3.798700 4.607162 0.000000 5 C 4.299337 3.381499 3.798700 1.378446 0.000000 6 C 5.410941 4.299337 4.386739 2.451252 1.368252 7 H 1.070902 2.124428 3.403786 4.169705 4.423042 8 H 2.084734 1.076217 2.099982 2.956223 2.663688 9 H 3.581792 2.663688 2.956223 2.099982 1.076217 10 H 6.277280 5.203463 5.379622 2.754685 2.134689 11 H 5.643717 4.423042 4.169705 3.403786 2.124428 12 H 1.072641 2.134689 2.754685 5.379622 5.203463 13 H 3.402225 2.137326 1.070943 4.645001 3.641303 14 H 2.754899 2.141860 1.073102 5.506676 4.689538 15 H 5.283156 4.689538 5.506676 1.073102 2.141860 16 H 3.895381 3.641303 4.645001 1.070943 2.137326 6 7 8 9 10 6 C 0.000000 7 H 5.643717 0.000000 8 H 3.581792 2.395633 0.000000 9 H 2.084734 3.893120 2.252203 0.000000 10 H 1.072641 6.395872 4.373403 3.053721 0.000000 11 H 1.070902 6.059576 3.893120 2.395633 1.835133 12 H 6.277280 1.835133 3.053721 4.373403 7.199397 13 H 3.895381 4.259610 2.424871 2.960776 4.851008 14 H 5.283156 3.813080 3.064244 3.742817 6.312546 15 H 2.754899 4.968069 3.742817 3.064244 2.632392 16 H 3.402225 3.510689 2.960776 2.424871 3.807014 11 12 13 14 15 11 H 0.000000 12 H 6.395872 0.000000 13 H 3.510689 3.807014 0.000000 14 H 4.968069 2.632392 1.834734 0.000000 15 H 3.813080 6.312546 5.441121 6.459422 0.000000 16 H 4.259610 4.851008 4.921378 5.441121 1.834734 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886494 0.744889 -2.445167 2 6 0 -0.550928 1.093987 -1.165463 3 6 0 0.253096 2.148927 -0.790279 4 6 0 -0.253096 -2.148927 0.790279 5 6 0 0.550928 -1.093987 1.165463 6 6 0 0.886494 -0.744889 2.445167 7 1 0 -1.490793 -0.118608 -2.634973 8 1 0 -0.947674 0.475989 -0.378752 9 1 0 0.947674 -0.475989 0.378752 10 1 0 0.596651 -1.346346 3.284690 11 1 0 1.490793 0.118608 2.634973 12 1 0 -0.596651 1.346346 -3.284690 13 1 0 0.359555 2.422452 0.239657 14 1 0 0.767386 2.744425 -1.519962 15 1 0 -0.767386 -2.744425 1.519962 16 1 0 -0.359555 -2.422452 -0.239657 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1775091 1.4071388 1.1298032 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 196.9868465529 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.467230797 A.U. after 11 cycles Convg = 0.4591D-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 0.000726350 0.000111516 0.003003891 2 6 -0.003337801 -0.000098141 0.000662773 3 6 -0.000710019 -0.004401677 0.001417754 4 6 0.000710019 0.004401677 -0.001417754 5 6 0.003337801 0.000098141 -0.000662773 6 6 -0.000726350 -0.000111516 -0.003003891 7 1 -0.000202425 0.000102054 -0.001123475 8 1 -0.001773737 0.001171923 -0.000320550 9 1 0.001773737 -0.001171923 0.000320550 10 1 -0.000977935 0.001081313 0.000812373 11 1 0.000202425 -0.000102054 0.001123475 12 1 0.000977935 -0.001081313 -0.000812373 13 1 0.000483013 -0.000094457 -0.000002558 14 1 0.000404452 -0.000064418 0.000489906 15 1 -0.000404452 0.000064418 -0.000489906 16 1 -0.000483013 0.000094457 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401677 RMS 0.001477801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004468379 RMS 0.000775432 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 30 31 32 Eigenvalues --- 0.00257 0.00388 0.00772 0.01023 0.01303 Eigenvalues --- 0.01827 0.01865 0.01935 0.02055 0.02313 Eigenvalues --- 0.02316 0.02353 0.02555 0.03046 0.04497 Eigenvalues --- 0.08298 0.09694 0.11257 0.13225 0.13455 Eigenvalues --- 0.14834 0.14893 0.15820 0.15999 0.16088 Eigenvalues --- 0.16226 0.17584 0.20127 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34666 0.38661 0.45043 0.48361 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00564 0.00063 -0.00534 0.00226 -0.00146 R6 R7 R8 R9 R10 1 -0.32912 0.00122 -0.00017 0.00226 -0.00017 R11 R12 R13 R14 R15 1 0.00122 -0.00564 -0.00146 -0.00534 0.00063 R16 A1 A2 A3 A4 1 0.21106 -0.02301 0.01544 0.00529 0.00845 A5 A6 A7 A8 A9 1 -0.01024 0.00210 0.00894 0.00077 0.00040 A10 A11 A12 A13 A14 1 -0.05755 0.11941 -0.00265 0.00894 0.11941 A15 A16 A17 A18 A19 1 -0.05755 0.00040 0.00077 -0.00265 0.00845 A20 A21 A22 A23 A24 1 0.00210 -0.01024 0.01544 -0.02301 0.00529 A25 A26 A27 A28 A29 1 -0.09727 -0.00395 0.08367 -0.09727 0.08367 A30 D1 D2 D3 D4 1 -0.00395 -0.00232 -0.03600 -0.05545 -0.08913 D5 D6 D7 D8 D9 1 -0.21731 -0.10388 -0.05422 -0.18353 -0.07011 D10 D11 D12 D13 D14 1 -0.02045 0.00000 -0.11052 -0.08287 0.08287 D15 D16 D17 D18 D19 1 -0.02764 0.00000 0.11052 0.00000 0.02764 D20 D21 D22 D23 D24 1 0.21731 0.18353 0.05422 0.02045 0.10388 D25 D26 D27 D28 D29 1 0.07011 0.05545 0.00232 0.08913 0.03600 D30 D31 D32 D33 D34 1 0.18283 0.14915 0.00000 0.36148 0.13296 D35 D36 D37 D38 D39 1 -0.13296 0.22852 0.00000 -0.36148 0.00000 D40 D41 D42 1 -0.22852 -0.18283 -0.14915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03230 -0.00564 -0.00259 0.00257 2 R2 0.00074 0.00063 0.00000 0.00388 3 R3 0.00034 -0.00534 0.00000 0.00772 4 R4 -0.04304 0.00226 0.00003 0.01023 5 R5 -0.00076 -0.00146 0.00000 0.01303 6 R6 0.68441 -0.32912 0.00000 0.01827 7 R7 -0.00292 0.00122 -0.00010 0.01865 8 R8 -0.00232 -0.00017 0.00000 0.01935 9 R9 -0.04304 0.00226 0.00213 0.02055 10 R10 -0.00232 -0.00017 0.00000 0.02313 11 R11 -0.00292 0.00122 -0.00146 0.02316 12 R12 0.03230 -0.00564 0.00000 0.02353 13 R13 -0.00076 -0.00146 -0.00207 0.02555 14 R14 0.00034 -0.00534 0.00114 0.03046 15 R15 0.00074 0.00063 -0.00495 0.04497 16 R16 -0.56063 0.21106 0.00000 0.08298 17 A1 0.03807 -0.02301 0.00145 0.09694 18 A2 -0.04279 0.01544 0.00000 0.11257 19 A3 0.00270 0.00529 0.00113 0.13225 20 A4 0.02220 0.00845 0.00000 0.13455 21 A5 -0.01507 -0.01024 0.00000 0.14834 22 A6 -0.00710 0.00210 -0.00114 0.14893 23 A7 -0.11950 0.00894 0.00127 0.15820 24 A8 -0.05363 0.00077 0.00000 0.15999 25 A9 0.05991 0.00040 -0.00035 0.16088 26 A10 0.04279 -0.05755 0.00000 0.16226 27 A11 -0.02274 0.11941 0.00000 0.17584 28 A12 -0.00404 -0.00265 0.00104 0.20127 29 A13 -0.11950 0.00894 0.00023 0.34285 30 A14 -0.02274 0.11941 0.00018 0.34431 31 A15 0.04279 -0.05755 0.00000 0.34435 32 A16 0.05991 0.00040 0.00000 0.34435 33 A17 -0.05363 0.00077 0.00000 0.34440 34 A18 -0.00404 -0.00265 0.00000 0.34440 35 A19 0.02220 0.00845 -0.00024 0.34484 36 A20 -0.00710 0.00210 0.00000 0.34599 37 A21 -0.01507 -0.01024 -0.00058 0.34666 38 A22 -0.04279 0.01544 0.00020 0.38661 39 A23 0.03807 -0.02301 -0.00099 0.45043 40 A24 0.00270 0.00529 0.00064 0.48361 41 A25 0.11373 -0.09727 0.00000 0.49094 42 A26 -0.07749 -0.00395 0.00000 0.49094 43 A27 0.06868 0.08367 0.000001000.00000 44 A28 0.11373 -0.09727 0.000001000.00000 45 A29 0.06868 0.08367 0.000001000.00000 46 A30 -0.07749 -0.00395 0.000001000.00000 47 D1 0.04189 -0.00232 0.000001000.00000 48 D2 0.03845 -0.03600 0.000001000.00000 49 D3 -0.00518 -0.05545 0.000001000.00000 50 D4 -0.00862 -0.08913 0.000001000.00000 51 D5 0.04872 -0.21731 0.000001000.00000 52 D6 0.06081 -0.10388 0.000001000.00000 53 D7 -0.01413 -0.05422 0.000001000.00000 54 D8 0.05214 -0.18353 0.000001000.00000 55 D9 0.06423 -0.07011 0.000001000.00000 56 D10 -0.01072 -0.02045 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02786 -0.11052 0.000001000.00000 59 D13 0.01350 -0.08287 0.000001000.00000 60 D14 -0.01350 0.08287 0.000001000.00000 61 D15 -0.04136 -0.02764 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02786 0.11052 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04136 0.02764 0.000001000.00000 66 D20 -0.04872 0.21731 0.000001000.00000 67 D21 -0.05214 0.18353 0.000001000.00000 68 D22 0.01413 0.05422 0.000001000.00000 69 D23 0.01072 0.02045 0.000001000.00000 70 D24 -0.06081 0.10388 0.000001000.00000 71 D25 -0.06423 0.07011 0.000001000.00000 72 D26 0.00518 0.05545 0.000001000.00000 73 D27 -0.04189 0.00232 0.000001000.00000 74 D28 0.00862 0.08913 0.000001000.00000 75 D29 -0.03845 0.03600 0.000001000.00000 76 D30 0.11486 0.18283 0.000001000.00000 77 D31 0.11142 0.14915 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04616 0.36148 0.000001000.00000 80 D34 0.08167 0.13296 0.000001000.00000 81 D35 -0.08167 -0.13296 0.000001000.00000 82 D36 -0.03551 0.22852 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04616 -0.36148 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03551 -0.22852 0.000001000.00000 87 D41 -0.11486 -0.18283 0.000001000.00000 88 D42 -0.11142 -0.14915 0.000001000.00000 RFO step: Lambda0=4.176564688D-03 Lambda=-1.09358458D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.185 Iteration 1 RMS(Cart)= 0.03615591 RMS(Int)= 0.00081568 Iteration 2 RMS(Cart)= 0.00073698 RMS(Int)= 0.00047877 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00047877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58562 -0.00031 0.00000 -0.00186 -0.00191 2.58371 R2 2.02371 0.00023 0.00000 0.00018 0.00018 2.02390 R3 2.02700 0.00029 0.00000 -0.00151 -0.00151 2.02548 R4 2.60489 0.00055 0.00000 0.00047 0.00068 2.60556 R5 2.03376 -0.00025 0.00000 -0.00046 -0.00046 2.03329 R6 8.70627 -0.00447 0.00000 -0.12250 -0.12247 8.58380 R7 2.02379 0.00002 0.00000 0.00028 0.00028 2.02406 R8 2.02787 -0.00018 0.00000 -0.00005 -0.00005 2.02782 R9 2.60489 0.00055 0.00000 0.00047 0.00068 2.60556 R10 2.02787 -0.00018 0.00000 -0.00005 -0.00005 2.02782 R11 2.02379 0.00002 0.00000 0.00028 0.00028 2.02406 R12 2.58562 -0.00031 0.00000 -0.00186 -0.00191 2.58371 R13 2.03376 -0.00025 0.00000 -0.00046 -0.00046 2.03329 R14 2.02700 0.00029 0.00000 -0.00151 -0.00151 2.02548 R15 2.02371 0.00023 0.00000 0.00018 0.00018 2.02390 R16 10.22520 -0.00085 0.00000 0.06168 0.06158 10.28678 A1 2.10585 0.00073 0.00000 -0.00515 -0.00593 2.09993 A2 2.12079 -0.00017 0.00000 0.00228 0.00372 2.12451 A3 2.05543 -0.00056 0.00000 0.00214 0.00138 2.05681 A4 2.20542 0.00078 0.00000 0.00344 0.00311 2.20854 A5 2.03394 -0.00077 0.00000 -0.00381 -0.00367 2.03027 A6 2.04376 -0.00001 0.00000 0.00047 0.00061 2.04437 A7 0.81669 0.00065 0.00000 0.00530 0.00604 0.82273 A8 2.11204 0.00036 0.00000 0.00144 0.00165 2.11370 A9 2.11667 -0.00040 0.00000 -0.00152 -0.00189 2.11478 A10 1.48996 0.00007 0.00000 -0.01643 -0.01644 1.47352 A11 2.50413 -0.00060 0.00000 0.03184 0.03151 2.53564 A12 2.05394 0.00004 0.00000 -0.00036 -0.00029 2.05364 A13 0.81669 0.00065 0.00000 0.00530 0.00604 0.82273 A14 2.50413 -0.00060 0.00000 0.03184 0.03151 2.53564 A15 1.48996 0.00007 0.00000 -0.01643 -0.01644 1.47352 A16 2.11667 -0.00040 0.00000 -0.00152 -0.00189 2.11478 A17 2.11204 0.00036 0.00000 0.00144 0.00165 2.11370 A18 2.05394 0.00004 0.00000 -0.00036 -0.00029 2.05364 A19 2.20542 0.00078 0.00000 0.00344 0.00311 2.20854 A20 2.04376 -0.00001 0.00000 0.00047 0.00061 2.04437 A21 2.03394 -0.00077 0.00000 -0.00381 -0.00367 2.03027 A22 2.12079 -0.00017 0.00000 0.00228 0.00372 2.12451 A23 2.10585 0.00073 0.00000 -0.00515 -0.00593 2.09993 A24 2.05543 -0.00056 0.00000 0.00214 0.00138 2.05681 A25 0.54446 0.00001 0.00000 -0.03017 -0.02973 0.51472 A26 1.69419 0.00110 0.00000 0.00259 0.00250 1.69669 A27 2.45468 -0.00079 0.00000 0.02115 0.01960 2.47428 A28 0.54446 0.00001 0.00000 -0.03017 -0.02973 0.51472 A29 2.45468 -0.00079 0.00000 0.02115 0.01960 2.47428 A30 1.69419 0.00110 0.00000 0.00259 0.00250 1.69669 D1 3.10084 -0.00003 0.00000 -0.00288 -0.00281 3.09804 D2 -0.02931 -0.00022 0.00000 -0.01376 -0.01361 -0.04292 D3 -0.09246 0.00003 0.00000 -0.01974 -0.01944 -0.11191 D4 3.06057 -0.00016 0.00000 -0.03062 -0.03025 3.03032 D5 -2.47638 0.00084 0.00000 -0.06178 -0.06103 -2.53741 D6 3.00290 0.00024 0.00000 -0.03188 -0.03175 2.97115 D7 -0.10262 0.00025 0.00000 -0.01742 -0.01711 -0.11973 D8 0.65371 0.00103 0.00000 -0.05087 -0.05017 0.60354 D9 -0.15019 0.00042 0.00000 -0.02097 -0.02090 -0.17109 D10 3.02748 0.00044 0.00000 -0.00650 -0.00625 3.02122 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.64237 0.00075 0.00000 -0.02853 -0.02817 -1.67053 D13 0.66769 0.00029 0.00000 -0.02235 -0.02203 0.64566 D14 -0.66769 -0.00029 0.00000 0.02235 0.02203 -0.64566 D15 0.83154 0.00046 0.00000 -0.00618 -0.00614 0.82540 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.64237 -0.00075 0.00000 0.02853 0.02817 1.67053 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.83154 -0.00046 0.00000 0.00618 0.00614 -0.82540 D20 2.47638 -0.00084 0.00000 0.06178 0.06103 2.53741 D21 -0.65371 -0.00103 0.00000 0.05087 0.05017 -0.60354 D22 0.10262 -0.00025 0.00000 0.01742 0.01711 0.11973 D23 -3.02748 -0.00044 0.00000 0.00650 0.00625 -3.02122 D24 -3.00290 -0.00024 0.00000 0.03188 0.03175 -2.97115 D25 0.15019 -0.00042 0.00000 0.02097 0.02090 0.17109 D26 0.09246 -0.00003 0.00000 0.01974 0.01944 0.11191 D27 -3.10084 0.00003 0.00000 0.00288 0.00281 -3.09804 D28 -3.06057 0.00016 0.00000 0.03062 0.03025 -3.03032 D29 0.02931 0.00022 0.00000 0.01376 0.01361 0.04292 D30 2.30918 -0.00136 0.00000 0.04841 0.04882 2.35800 D31 -0.82097 -0.00155 0.00000 0.03752 0.03801 -0.78296 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 2.00684 -0.00143 0.00000 0.10783 0.10864 2.11548 D34 -0.66463 -0.00080 0.00000 0.03704 0.03760 -0.62703 D35 0.66463 0.00080 0.00000 -0.03704 -0.03760 0.62703 D36 -0.47013 -0.00063 0.00000 0.07079 0.07105 -0.39908 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.00684 0.00143 0.00000 -0.10783 -0.10864 -2.11548 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.47013 0.00063 0.00000 -0.07079 -0.07105 0.39908 D41 -2.30918 0.00136 0.00000 -0.04841 -0.04882 -2.35800 D42 0.82097 0.00155 0.00000 -0.03752 -0.03801 0.78296 Item Value Threshold Converged? Maximum Force 0.004468 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.112932 0.001800 NO RMS Displacement 0.036366 0.001200 NO Predicted change in Energy= 7.053504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382689 0.118360 0.193604 2 6 0 0.741825 0.433459 1.474653 3 6 0 1.538932 1.487468 1.868085 4 6 0 1.006007 -2.739497 3.443431 5 6 0 1.803114 -1.685488 3.836862 6 6 0 2.162250 -1.370388 5.117912 7 1 0 -0.211549 -0.750693 -0.003040 8 1 0 0.361466 -0.209786 2.248783 9 1 0 2.183473 -1.042242 3.062733 10 1 0 1.917181 -2.006909 5.944727 11 1 0 2.756488 -0.501336 5.314555 12 1 0 0.627758 0.754881 -0.633211 13 1 0 1.641178 1.748099 2.901936 14 1 0 2.041290 2.103222 1.146995 15 1 0 0.503649 -3.355251 4.164521 16 1 0 0.903761 -3.000127 2.409580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367243 0.000000 3 C 2.452599 1.378805 0.000000 4 C 4.372327 3.743464 4.542351 0.000000 5 C 4.306368 3.346087 3.743464 1.378805 0.000000 6 C 5.443529 4.306368 4.372327 2.452599 1.367243 7 H 1.071000 2.120074 3.402154 4.161243 4.435939 8 H 2.081319 1.075972 2.100483 2.870897 2.603467 9 H 3.580743 2.603467 2.870897 2.100483 1.075972 10 H 6.320352 5.226702 5.382635 2.761051 2.135279 11 H 5.678300 4.435939 4.161243 3.402154 2.120074 12 H 1.071840 2.135279 2.761051 5.382635 5.226702 13 H 3.402191 2.138749 1.071089 4.564556 3.562278 14 H 2.756735 2.141046 1.073074 5.458695 4.652573 15 H 5.277194 4.652573 5.458695 1.073074 2.141046 16 H 3.860962 3.562278 4.564556 1.071089 2.138749 6 7 8 9 10 6 C 0.000000 7 H 5.678300 0.000000 8 H 3.580743 2.385714 0.000000 9 H 2.081319 3.901294 2.162223 0.000000 10 H 1.071840 6.440924 4.394303 3.050801 0.000000 11 H 1.071000 6.094936 3.901294 2.385714 1.835294 12 H 6.320352 1.835294 3.050801 4.394303 7.249784 13 H 3.860962 4.256223 2.428494 2.847094 4.840955 14 H 5.277194 3.813488 3.063618 3.685677 6.318767 15 H 2.756735 4.966265 3.685677 3.063618 2.642959 16 H 3.402191 3.482041 2.847094 2.428494 3.809300 11 12 13 14 15 11 H 0.000000 12 H 6.440924 0.000000 13 H 3.482041 3.809300 0.000000 14 H 4.966265 2.642959 1.834672 0.000000 15 H 3.813488 6.318767 5.378872 6.423763 0.000000 16 H 4.256223 4.840955 4.830305 5.378872 1.834672 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889780 0.744374 -2.462154 2 6 0 -0.530644 1.059473 -1.181105 3 6 0 0.266463 2.113482 -0.787673 4 6 0 -0.266463 -2.113482 0.787673 5 6 0 0.530644 -1.059473 1.181105 6 6 0 0.889780 -0.744374 2.462154 7 1 0 -1.484019 -0.124679 -2.658798 8 1 0 -0.911004 0.416228 -0.406975 9 1 0 0.911004 -0.416228 0.406975 10 1 0 0.644711 -1.380895 3.288969 11 1 0 1.484019 0.124679 2.658798 12 1 0 -0.644711 1.380895 -3.288969 13 1 0 0.368708 2.374113 0.246178 14 1 0 0.768821 2.729236 -1.508763 15 1 0 -0.768821 -2.729236 1.508763 16 1 0 -0.368708 -2.374113 -0.246178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2671723 1.4156351 1.1361639 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.4890005841 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.466591695 A.U. after 11 cycles Convg = 0.4285D-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 -0.000156913 0.000059218 0.003485375 2 6 -0.004296463 0.000533935 0.000199666 3 6 -0.001164489 -0.003929930 0.001163292 4 6 0.001164489 0.003929930 -0.001163292 5 6 0.004296463 -0.000533935 -0.000199666 6 6 0.000156913 -0.000059218 -0.003485375 7 1 -0.000081368 0.000097175 -0.001642434 8 1 -0.001875082 0.000874587 -0.000034884 9 1 0.001875082 -0.000874587 0.000034884 10 1 -0.001677497 0.000985698 0.001320842 11 1 0.000081368 -0.000097175 0.001642434 12 1 0.001677497 -0.000985698 -0.001320842 13 1 0.000637906 -0.000443066 -0.000027195 14 1 0.000761916 -0.000179294 0.000564929 15 1 -0.000761916 0.000179294 -0.000564929 16 1 -0.000637906 0.000443066 0.000027195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296463 RMS 0.001622445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004294273 RMS 0.000862759 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 31 32 33 Eigenvalues --- 0.00078 0.00389 0.00730 0.00996 0.01195 Eigenvalues --- 0.01720 0.01828 0.01849 0.02061 0.02233 Eigenvalues --- 0.02300 0.02353 0.02587 0.03013 0.04511 Eigenvalues --- 0.08350 0.09603 0.11775 0.13552 0.13749 Eigenvalues --- 0.14985 0.15079 0.15893 0.16000 0.16103 Eigenvalues --- 0.16373 0.17819 0.19979 0.34285 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34666 0.38653 0.45091 0.48336 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00686 -0.00090 0.00294 -0.00264 -0.00146 R6 R7 R8 R9 R10 1 0.42280 -0.00051 -0.00001 -0.00264 -0.00001 R11 R12 R13 R14 R15 1 -0.00051 0.00686 -0.00146 0.00294 -0.00090 R16 A1 A2 A3 A4 1 -0.33638 0.02027 -0.01719 -0.00065 -0.00719 A5 A6 A7 A8 A9 1 0.01020 -0.00302 -0.04360 -0.00447 0.00352 A10 A11 A12 A13 A14 1 0.07140 -0.09849 0.00263 -0.04360 -0.09849 A15 A16 A17 A18 A19 1 0.07140 0.00352 -0.00447 0.00263 -0.00719 A20 A21 A22 A23 A24 1 -0.00302 0.01020 -0.01719 0.02027 -0.00065 A25 A26 A27 A28 A29 1 0.10331 -0.01800 -0.04725 0.10331 -0.04725 A30 D1 D2 D3 D4 1 -0.01800 0.02322 0.04594 0.06591 0.08863 D5 D6 D7 D8 D9 1 0.19302 0.10141 0.06142 0.17015 0.07854 D10 D11 D12 D13 D14 1 0.03854 0.00000 0.04603 0.06730 -0.06730 D15 D16 D17 D18 D19 1 -0.02127 0.00000 -0.04603 0.00000 0.02127 D20 D21 D22 D23 D24 1 -0.19302 -0.17015 -0.06142 -0.03854 -0.10141 D25 D26 D27 D28 D29 1 -0.07854 -0.06591 -0.02322 -0.08863 -0.04594 D30 D31 D32 D33 D34 1 -0.13795 -0.11524 0.00000 -0.34184 -0.11765 D35 D36 D37 D38 D39 1 0.11765 -0.22419 0.00000 0.34184 0.00000 D40 D41 D42 1 0.22419 0.13795 0.11524 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03008 0.00686 0.00179 0.00078 2 R2 0.00067 -0.00090 0.00000 0.00389 3 R3 0.00022 0.00294 0.00000 0.00730 4 R4 -0.04333 -0.00264 0.00031 0.00996 5 R5 -0.00084 -0.00146 0.00000 0.01195 6 R6 0.68607 0.42280 0.00000 0.01720 7 R7 -0.00301 -0.00051 -0.00039 0.01828 8 R8 -0.00241 -0.00001 0.00000 0.01849 9 R9 -0.04333 -0.00264 0.00296 0.02061 10 R10 -0.00241 -0.00001 0.00000 0.02233 11 R11 -0.00301 -0.00051 -0.00106 0.02300 12 R12 0.03008 0.00686 0.00000 0.02353 13 R13 -0.00084 -0.00146 -0.00157 0.02587 14 R14 0.00022 0.00294 0.00151 0.03013 15 R15 0.00067 -0.00090 -0.00576 0.04511 16 R16 -0.55316 -0.33638 0.00000 0.08350 17 A1 0.03745 0.02027 0.00121 0.09603 18 A2 -0.04225 -0.01719 0.00000 0.11775 19 A3 0.00232 -0.00065 0.00022 0.13552 20 A4 0.02496 -0.00719 0.00000 0.13749 21 A5 -0.01691 0.01020 -0.00166 0.14985 22 A6 -0.00804 -0.00302 0.00000 0.15079 23 A7 -0.12010 -0.04360 0.00217 0.15893 24 A8 -0.05517 -0.00447 0.00000 0.16000 25 A9 0.06317 0.00352 0.00027 0.16103 26 A10 0.04124 0.07140 0.00000 0.16373 27 A11 -0.02172 -0.09849 0.00000 0.17819 28 A12 -0.00483 0.00263 0.00115 0.19979 29 A13 -0.12010 -0.04360 0.00021 0.34285 30 A14 -0.02172 -0.09849 0.00027 0.34431 31 A15 0.04124 0.07140 0.00000 0.34435 32 A16 0.06317 0.00352 0.00000 0.34435 33 A17 -0.05517 -0.00447 0.00000 0.34440 34 A18 -0.00483 0.00263 0.00000 0.34440 35 A19 0.02496 -0.00719 -0.00043 0.34484 36 A20 -0.00804 -0.00302 0.00000 0.34599 37 A21 -0.01691 0.01020 -0.00026 0.34666 38 A22 -0.04225 -0.01719 0.00086 0.38653 39 A23 0.03745 0.02027 -0.00163 0.45091 40 A24 0.00232 -0.00065 0.00031 0.48336 41 A25 0.11478 0.10331 0.00000 0.49094 42 A26 -0.08027 -0.01800 0.00000 0.49094 43 A27 0.07400 -0.04725 0.000001000.00000 44 A28 0.11478 0.10331 0.000001000.00000 45 A29 0.07400 -0.04725 0.000001000.00000 46 A30 -0.08027 -0.01800 0.000001000.00000 47 D1 0.03998 0.02322 0.000001000.00000 48 D2 0.03534 0.04594 0.000001000.00000 49 D3 -0.00339 0.06591 0.000001000.00000 50 D4 -0.00803 0.08863 0.000001000.00000 51 D5 0.04279 0.19302 0.000001000.00000 52 D6 0.05955 0.10141 0.000001000.00000 53 D7 -0.01588 0.06142 0.000001000.00000 54 D8 0.04745 0.17015 0.000001000.00000 55 D9 0.06422 0.07854 0.000001000.00000 56 D10 -0.01122 0.03854 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03183 0.04603 0.000001000.00000 59 D13 0.00914 0.06730 0.000001000.00000 60 D14 -0.00914 -0.06730 0.000001000.00000 61 D15 -0.04098 -0.02127 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03183 -0.04603 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04098 0.02127 0.000001000.00000 66 D20 -0.04279 -0.19302 0.000001000.00000 67 D21 -0.04745 -0.17015 0.000001000.00000 68 D22 0.01588 -0.06142 0.000001000.00000 69 D23 0.01122 -0.03854 0.000001000.00000 70 D24 -0.05955 -0.10141 0.000001000.00000 71 D25 -0.06422 -0.07854 0.000001000.00000 72 D26 0.00339 -0.06591 0.000001000.00000 73 D27 -0.03998 -0.02322 0.000001000.00000 74 D28 0.00803 -0.08863 0.000001000.00000 75 D29 -0.03534 -0.04594 0.000001000.00000 76 D30 0.11829 -0.13795 0.000001000.00000 77 D31 0.11365 -0.11524 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05450 -0.34184 0.000001000.00000 80 D34 0.08536 -0.11765 0.000001000.00000 81 D35 -0.08536 0.11765 0.000001000.00000 82 D36 -0.03086 -0.22419 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05450 0.34184 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03086 0.22419 0.000001000.00000 87 D41 -0.11829 0.13795 0.000001000.00000 88 D42 -0.11365 0.11524 0.000001000.00000 RFO step: Lambda0=2.225608676D-03 Lambda=-1.41553373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.04045951 RMS(Int)= 0.00066471 Iteration 2 RMS(Cart)= 0.00064817 RMS(Int)= 0.00038683 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00038683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58371 -0.00068 0.00000 -0.00222 -0.00213 2.58159 R2 2.02390 0.00027 0.00000 0.00028 0.00028 2.02417 R3 2.02548 0.00082 0.00000 -0.00066 -0.00066 2.02482 R4 2.60556 0.00061 0.00000 0.00053 0.00074 2.60631 R5 2.03329 0.00011 0.00000 0.00059 0.00059 2.03389 R6 8.58380 -0.00429 0.00000 -0.15402 -0.15395 8.42985 R7 2.02406 -0.00007 0.00000 0.00002 0.00002 2.02408 R8 2.02782 -0.00013 0.00000 0.00000 0.00000 2.02782 R9 2.60556 0.00061 0.00000 0.00053 0.00074 2.60631 R10 2.02782 -0.00013 0.00000 0.00000 0.00000 2.02782 R11 2.02406 -0.00007 0.00000 0.00002 0.00002 2.02408 R12 2.58371 -0.00068 0.00000 -0.00222 -0.00213 2.58159 R13 2.03329 0.00011 0.00000 0.00059 0.00059 2.03389 R14 2.02548 0.00082 0.00000 -0.00066 -0.00066 2.02482 R15 2.02390 0.00027 0.00000 0.00028 0.00028 2.02417 R16 10.28678 0.00012 0.00000 0.10744 0.10722 10.39400 A1 2.09993 0.00114 0.00000 -0.00368 -0.00429 2.09564 A2 2.12451 -0.00041 0.00000 0.00217 0.00317 2.12768 A3 2.05681 -0.00071 0.00000 0.00077 0.00030 2.05711 A4 2.20854 0.00075 0.00000 0.00309 0.00272 2.21126 A5 2.03027 -0.00080 0.00000 -0.00377 -0.00359 2.02669 A6 2.04437 0.00005 0.00000 0.00068 0.00086 2.04523 A7 0.82273 0.00085 0.00000 0.01776 0.01827 0.84100 A8 2.11370 0.00032 0.00000 0.00276 0.00308 2.11678 A9 2.11478 -0.00055 0.00000 -0.00279 -0.00344 2.11134 A10 1.47352 -0.00019 0.00000 -0.02109 -0.02109 1.45243 A11 2.53564 -0.00070 0.00000 0.02307 0.02291 2.55855 A12 2.05364 0.00024 0.00000 -0.00040 -0.00013 2.05352 A13 0.82273 0.00085 0.00000 0.01776 0.01827 0.84100 A14 2.53564 -0.00070 0.00000 0.02307 0.02291 2.55855 A15 1.47352 -0.00019 0.00000 -0.02109 -0.02109 1.45243 A16 2.11478 -0.00055 0.00000 -0.00279 -0.00344 2.11134 A17 2.11370 0.00032 0.00000 0.00276 0.00308 2.11678 A18 2.05364 0.00024 0.00000 -0.00040 -0.00013 2.05352 A19 2.20854 0.00075 0.00000 0.00309 0.00272 2.21126 A20 2.04437 0.00005 0.00000 0.00068 0.00086 2.04523 A21 2.03027 -0.00080 0.00000 -0.00377 -0.00359 2.02669 A22 2.12451 -0.00041 0.00000 0.00217 0.00317 2.12768 A23 2.09993 0.00114 0.00000 -0.00368 -0.00429 2.09564 A24 2.05681 -0.00071 0.00000 0.00077 0.00030 2.05711 A25 0.51472 -0.00002 0.00000 -0.03184 -0.03171 0.48301 A26 1.69669 0.00150 0.00000 0.01077 0.01078 1.70747 A27 2.47428 -0.00108 0.00000 0.00767 0.00631 2.48059 A28 0.51472 -0.00002 0.00000 -0.03184 -0.03171 0.48301 A29 2.47428 -0.00108 0.00000 0.00767 0.00631 2.48059 A30 1.69669 0.00150 0.00000 0.01077 0.01078 1.70747 D1 3.09804 -0.00020 0.00000 -0.01041 -0.01028 3.08776 D2 -0.04292 -0.00026 0.00000 -0.01709 -0.01690 -0.05982 D3 -0.11191 0.00008 0.00000 -0.02335 -0.02339 -0.13530 D4 3.03032 0.00002 0.00000 -0.03004 -0.03002 3.00030 D5 -2.53741 0.00092 0.00000 -0.05113 -0.05062 -2.58803 D6 2.97115 0.00043 0.00000 -0.03010 -0.03005 2.94110 D7 -0.11973 0.00023 0.00000 -0.01992 -0.01958 -0.13931 D8 0.60354 0.00097 0.00000 -0.04440 -0.04394 0.55960 D9 -0.17109 0.00049 0.00000 -0.02338 -0.02336 -0.19445 D10 3.02122 0.00029 0.00000 -0.01319 -0.01290 3.00833 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.67053 0.00093 0.00000 -0.00318 -0.00272 -1.67325 D13 0.64566 0.00024 0.00000 -0.01589 -0.01560 0.63006 D14 -0.64566 -0.00024 0.00000 0.01589 0.01560 -0.63006 D15 0.82540 0.00069 0.00000 0.01271 0.01288 0.83828 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.67053 -0.00093 0.00000 0.00318 0.00272 1.67325 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.82540 -0.00069 0.00000 -0.01271 -0.01288 -0.83828 D20 2.53741 -0.00092 0.00000 0.05113 0.05062 2.58803 D21 -0.60354 -0.00097 0.00000 0.04440 0.04394 -0.55960 D22 0.11973 -0.00023 0.00000 0.01992 0.01958 0.13931 D23 -3.02122 -0.00029 0.00000 0.01319 0.01290 -3.00833 D24 -2.97115 -0.00043 0.00000 0.03010 0.03005 -2.94110 D25 0.17109 -0.00049 0.00000 0.02338 0.02336 0.19445 D26 0.11191 -0.00008 0.00000 0.02335 0.02339 0.13530 D27 -3.09804 0.00020 0.00000 0.01041 0.01028 -3.08776 D28 -3.03032 -0.00002 0.00000 0.03004 0.03002 -3.00030 D29 0.04292 0.00026 0.00000 0.01709 0.01690 0.05982 D30 2.35800 -0.00162 0.00000 0.02957 0.03008 2.38807 D31 -0.78296 -0.00168 0.00000 0.02288 0.02345 -0.75950 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.11548 -0.00169 0.00000 0.09603 0.09641 2.21189 D34 -0.62703 -0.00079 0.00000 0.02917 0.02957 -0.59746 D35 0.62703 0.00079 0.00000 -0.02917 -0.02957 0.59746 D36 -0.39908 -0.00090 0.00000 0.06685 0.06684 -0.33224 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.11548 0.00169 0.00000 -0.09603 -0.09641 -2.21189 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.39908 0.00090 0.00000 -0.06685 -0.06684 0.33224 D41 -2.35800 0.00162 0.00000 -0.02957 -0.03008 -2.38807 D42 0.78296 0.00168 0.00000 -0.02288 -0.02345 0.75950 Item Value Threshold Converged? Maximum Force 0.004294 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.112577 0.001800 NO RMS Displacement 0.040620 0.001200 NO Predicted change in Energy= 2.672814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372004 0.122828 0.167458 2 6 0 0.749006 0.398758 1.451206 3 6 0 1.546841 1.443126 1.869467 4 6 0 0.998098 -2.695154 3.442049 5 6 0 1.795932 -1.650786 3.860309 6 6 0 2.172935 -1.374857 5.144058 7 1 0 -0.213086 -0.749010 -0.044486 8 1 0 0.376650 -0.269360 2.208413 9 1 0 2.168289 -0.982669 3.103103 10 1 0 1.963863 -2.046334 5.952449 11 1 0 2.758025 -0.503019 5.356002 12 1 0 0.581075 0.794306 -0.640933 13 1 0 1.642733 1.688581 2.907641 14 1 0 2.049119 2.072667 1.160325 15 1 0 0.495820 -3.324696 4.151190 16 1 0 0.902206 -2.940609 2.403875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366118 0.000000 3 C 2.453622 1.379198 0.000000 4 C 4.365314 3.687518 4.460885 0.000000 5 C 4.337100 3.331735 3.687518 1.379198 0.000000 6 C 5.500269 4.337100 4.365314 2.453622 1.366118 7 H 1.071146 2.116622 3.400885 4.172574 4.482944 8 H 2.078300 1.076286 2.101627 2.791512 2.579043 9 H 3.614800 2.579043 2.791512 2.101627 1.076286 10 H 6.380079 5.264555 5.387113 2.766908 2.135816 11 H 5.745065 4.482944 4.172574 3.400885 2.116622 12 H 1.071489 2.135816 2.766908 5.387113 5.264555 13 H 3.402196 2.140933 1.071098 4.462990 3.475977 14 H 2.756877 2.139364 1.073074 5.389158 4.606313 15 H 5.269808 4.606313 5.389158 1.073074 2.139364 16 H 3.829794 3.475977 4.462990 1.071098 2.140933 6 7 8 9 10 6 C 0.000000 7 H 5.745065 0.000000 8 H 3.614800 2.377689 0.000000 9 H 2.078300 3.953842 2.125853 0.000000 10 H 1.071489 6.510407 4.437871 3.048269 0.000000 11 H 1.071146 6.168735 3.953842 2.377689 1.835283 12 H 6.380079 1.835283 3.048269 4.437871 7.311227 13 H 3.829794 4.254524 2.434218 2.729467 4.829448 14 H 5.269808 3.811955 3.062797 3.622660 6.319643 15 H 2.756877 4.973973 3.622660 3.062797 2.652149 16 H 3.402196 3.470080 2.729467 2.434218 3.810410 11 12 13 14 15 11 H 0.000000 12 H 6.510407 0.000000 13 H 3.470080 3.810410 0.000000 14 H 4.973973 2.652149 1.834607 0.000000 15 H 3.811955 6.319643 5.291008 6.363139 0.000000 16 H 4.254524 4.829448 4.715036 5.291008 1.834607 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900465 0.748843 -2.488300 2 6 0 -0.523463 1.024772 -1.204551 3 6 0 0.274371 2.069140 -0.786291 4 6 0 -0.274371 -2.069140 0.786291 5 6 0 0.523463 -1.024772 1.204551 6 6 0 0.900465 -0.748843 2.488300 7 1 0 -1.485556 -0.122996 -2.700244 8 1 0 -0.895820 0.356655 -0.447345 9 1 0 0.895820 -0.356655 0.447345 10 1 0 0.691394 -1.420320 3.296691 11 1 0 1.485556 0.122996 2.700244 12 1 0 -0.691394 1.420320 -3.296691 13 1 0 0.370264 2.314595 0.251883 14 1 0 0.776649 2.698681 -1.495432 15 1 0 -0.776649 -2.698681 1.495432 16 1 0 -0.370264 -2.314595 -0.251883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3871382 1.4144548 1.1384545 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.8307531924 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.466408678 A.U. after 11 cycles Convg = 0.3331D-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 -0.000754649 0.000047069 0.003741869 2 6 -0.004993678 0.000617659 -0.000102283 3 6 -0.001390230 -0.003449687 0.000776014 4 6 0.001390230 0.003449687 -0.000776014 5 6 0.004993678 -0.000617659 0.000102283 6 6 0.000754649 -0.000047069 -0.003741869 7 1 -0.000048242 0.000193821 -0.001988836 8 1 -0.001703456 0.000432397 0.000443470 9 1 0.001703456 -0.000432397 -0.000443470 10 1 -0.002224688 0.000959115 0.001584132 11 1 0.000048242 -0.000193821 0.001988836 12 1 0.002224688 -0.000959115 -0.001584132 13 1 0.000600122 -0.000738146 0.000002196 14 1 0.001066124 -0.000176511 0.000709106 15 1 -0.001066124 0.000176511 -0.000709106 16 1 -0.000600122 0.000738146 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993678 RMS 0.001738921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004321417 RMS 0.000918006 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 32 33 34 Eigenvalues --- -0.00045 0.00390 0.00702 0.00966 0.01126 Eigenvalues --- 0.01643 0.01811 0.01819 0.02077 0.02198 Eigenvalues --- 0.02299 0.02353 0.02604 0.02999 0.04502 Eigenvalues --- 0.08246 0.09383 0.12188 0.13852 0.13997 Eigenvalues --- 0.15024 0.15270 0.15932 0.16000 0.16117 Eigenvalues --- 0.16448 0.18063 0.19779 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34484 Eigenvalues --- 0.34599 0.34665 0.38637 0.45103 0.48303 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00659 -0.00100 0.00125 -0.00415 -0.00648 R6 R7 R8 R9 R10 1 0.51616 0.00003 -0.00021 -0.00415 -0.00021 R11 R12 R13 R14 R15 1 0.00003 0.00659 -0.00648 0.00125 -0.00100 R16 A1 A2 A3 A4 1 -0.39470 0.01357 -0.01501 0.00343 -0.00598 A5 A6 A7 A8 A9 1 0.00676 -0.00073 -0.06770 -0.00632 0.00639 A10 A11 A12 A13 A14 1 0.07992 -0.07277 0.00111 -0.06770 -0.07277 A15 A16 A17 A18 A19 1 0.07992 0.00639 -0.00632 0.00111 -0.00598 A20 A21 A22 A23 A24 1 -0.00073 0.00676 -0.01501 0.01357 0.00343 A25 A26 A27 A28 A29 1 0.10811 -0.04210 -0.00876 0.10811 -0.00876 A30 D1 D2 D3 D4 1 -0.04210 0.03421 0.04448 0.06376 0.07403 D5 D6 D7 D8 D9 1 0.16756 0.09778 0.07443 0.15717 0.08739 D10 D11 D12 D13 D14 1 0.06403 0.00000 -0.01921 0.05005 -0.05005 D15 D16 D17 D18 D19 1 -0.06926 0.00000 0.01921 0.00000 0.06926 D20 D21 D22 D23 D24 1 -0.16756 -0.15717 -0.07443 -0.06403 -0.09778 D25 D26 D27 D28 D29 1 -0.08739 -0.06376 -0.03421 -0.07403 -0.04448 D30 D31 D32 D33 D34 1 -0.09724 -0.08696 0.00000 -0.30077 -0.09697 D35 D36 D37 D38 D39 1 0.09697 -0.20380 0.00000 0.30077 0.00000 D40 D41 D42 1 0.20380 0.09724 0.08696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02699 0.00659 0.00030 -0.00045 2 R2 0.00054 -0.00100 0.00000 0.00390 3 R3 0.00007 0.00125 0.00000 0.00702 4 R4 -0.04344 -0.00415 0.00048 0.00966 5 R5 -0.00092 -0.00648 0.00000 0.01126 6 R6 0.68832 0.51616 0.00000 0.01643 7 R7 -0.00317 0.00003 -0.00037 0.01811 8 R8 -0.00255 -0.00021 0.00000 0.01819 9 R9 -0.04344 -0.00415 0.00321 0.02077 10 R10 -0.00255 -0.00021 0.00000 0.02198 11 R11 -0.00317 0.00003 -0.00049 0.02299 12 R12 0.02699 0.00659 0.00000 0.02353 13 R13 -0.00092 -0.00648 -0.00162 0.02604 14 R14 0.00007 0.00125 0.00144 0.02999 15 R15 0.00054 -0.00100 -0.00622 0.04502 16 R16 -0.54011 -0.39470 0.00000 0.08246 17 A1 0.03606 0.01357 0.00134 0.09383 18 A2 -0.04049 -0.01501 0.00000 0.12188 19 A3 0.00180 0.00343 -0.00049 0.13852 20 A4 0.02773 -0.00598 0.00000 0.13997 21 A5 -0.01866 0.00676 -0.00205 0.15024 22 A6 -0.00911 -0.00073 0.00000 0.15270 23 A7 -0.12047 -0.06770 0.00230 0.15932 24 A8 -0.05674 -0.00632 0.00000 0.16000 25 A9 0.06585 0.00639 0.00114 0.16117 26 A10 0.03892 0.07992 0.00000 0.16448 27 A11 -0.01962 -0.07277 0.00000 0.18063 28 A12 -0.00522 0.00111 0.00068 0.19779 29 A13 -0.12047 -0.06770 0.00019 0.34284 30 A14 -0.01962 -0.07277 0.00030 0.34431 31 A15 0.03892 0.07992 0.00000 0.34435 32 A16 0.06585 0.00639 0.00000 0.34435 33 A17 -0.05674 -0.00632 0.00000 0.34440 34 A18 -0.00522 0.00111 0.00000 0.34440 35 A19 0.02773 -0.00598 -0.00063 0.34484 36 A20 -0.00911 -0.00073 0.00000 0.34599 37 A21 -0.01866 0.00676 0.00038 0.34665 38 A22 -0.04049 -0.01501 0.00131 0.38637 39 A23 0.03606 0.01357 -0.00196 0.45103 40 A24 0.00180 0.00343 0.00056 0.48303 41 A25 0.11485 0.10811 0.00000 0.49094 42 A26 -0.08325 -0.04210 0.00000 0.49094 43 A27 0.07901 -0.00876 0.000001000.00000 44 A28 0.11485 0.10811 0.000001000.00000 45 A29 0.07901 -0.00876 0.000001000.00000 46 A30 -0.08325 -0.04210 0.000001000.00000 47 D1 0.03781 0.03421 0.000001000.00000 48 D2 0.03207 0.04448 0.000001000.00000 49 D3 -0.00089 0.06376 0.000001000.00000 50 D4 -0.00662 0.07403 0.000001000.00000 51 D5 0.03729 0.16756 0.000001000.00000 52 D6 0.05947 0.09778 0.000001000.00000 53 D7 -0.01717 0.07443 0.000001000.00000 54 D8 0.04310 0.15717 0.000001000.00000 55 D9 0.06529 0.08739 0.000001000.00000 56 D10 -0.01135 0.06403 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03569 -0.01921 0.000001000.00000 59 D13 0.00454 0.05005 0.000001000.00000 60 D14 -0.00454 -0.05005 0.000001000.00000 61 D15 -0.04023 -0.06926 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03569 0.01921 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04023 0.06926 0.000001000.00000 66 D20 -0.03729 -0.16756 0.000001000.00000 67 D21 -0.04310 -0.15717 0.000001000.00000 68 D22 0.01717 -0.07443 0.000001000.00000 69 D23 0.01135 -0.06403 0.000001000.00000 70 D24 -0.05947 -0.09778 0.000001000.00000 71 D25 -0.06529 -0.08739 0.000001000.00000 72 D26 0.00089 -0.06376 0.000001000.00000 73 D27 -0.03781 -0.03421 0.000001000.00000 74 D28 0.00662 -0.07403 0.000001000.00000 75 D29 -0.03207 -0.04448 0.000001000.00000 76 D30 0.12460 -0.09724 0.000001000.00000 77 D31 0.11887 -0.08696 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.06653 -0.30077 0.000001000.00000 80 D34 0.09216 -0.09697 0.000001000.00000 81 D35 -0.09216 0.09697 0.000001000.00000 82 D36 -0.02563 -0.20380 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.06653 0.30077 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02563 0.20380 0.000001000.00000 87 D41 -0.12460 0.09724 0.000001000.00000 88 D42 -0.11887 0.08696 0.000001000.00000 RFO step: Lambda0=1.513042938D-04 Lambda=-1.59429264D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.04564741 RMS(Int)= 0.00049983 Iteration 2 RMS(Cart)= 0.00061538 RMS(Int)= 0.00020894 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58159 -0.00076 0.00000 -0.00201 -0.00178 2.57981 R2 2.02417 0.00026 0.00000 0.00029 0.00029 2.02446 R3 2.02482 0.00103 0.00000 0.00022 0.00022 2.02505 R4 2.60631 0.00087 0.00000 0.00080 0.00086 2.60717 R5 2.03389 0.00063 0.00000 0.00279 0.00279 2.03668 R6 8.42985 -0.00432 0.00000 -0.19739 -0.19727 8.23258 R7 2.02408 -0.00011 0.00000 -0.00031 -0.00031 2.02377 R8 2.02782 -0.00007 0.00000 0.00007 0.00007 2.02788 R9 2.60631 0.00087 0.00000 0.00080 0.00086 2.60717 R10 2.02782 -0.00007 0.00000 0.00007 0.00007 2.02788 R11 2.02408 -0.00011 0.00000 -0.00031 -0.00031 2.02377 R12 2.58159 -0.00076 0.00000 -0.00201 -0.00178 2.57981 R13 2.03389 0.00063 0.00000 0.00279 0.00279 2.03668 R14 2.02482 0.00103 0.00000 0.00022 0.00022 2.02505 R15 2.02417 0.00026 0.00000 0.00029 0.00029 2.02446 R16 10.39400 0.00047 0.00000 0.12794 0.12771 10.52171 A1 2.09564 0.00137 0.00000 0.00217 0.00202 2.09766 A2 2.12768 -0.00052 0.00000 -0.00265 -0.00247 2.12521 A3 2.05711 -0.00082 0.00000 0.00003 -0.00005 2.05706 A4 2.21126 0.00058 0.00000 0.00346 0.00334 2.21459 A5 2.02669 -0.00056 0.00000 -0.00263 -0.00257 2.02411 A6 2.04523 -0.00002 0.00000 -0.00083 -0.00077 2.04446 A7 0.84100 0.00083 0.00000 0.02941 0.02970 0.87070 A8 2.11678 0.00010 0.00000 0.00415 0.00432 2.12110 A9 2.11134 -0.00047 0.00000 -0.00456 -0.00477 2.10657 A10 1.45243 -0.00044 0.00000 -0.02214 -0.02236 1.43007 A11 2.55855 -0.00065 0.00000 0.00389 0.00373 2.56228 A12 2.05352 0.00038 0.00000 0.00042 0.00045 2.05397 A13 0.84100 0.00083 0.00000 0.02941 0.02970 0.87070 A14 2.55855 -0.00065 0.00000 0.00389 0.00373 2.56228 A15 1.45243 -0.00044 0.00000 -0.02214 -0.02236 1.43007 A16 2.11134 -0.00047 0.00000 -0.00456 -0.00477 2.10657 A17 2.11678 0.00010 0.00000 0.00415 0.00432 2.12110 A18 2.05352 0.00038 0.00000 0.00042 0.00045 2.05397 A19 2.21126 0.00058 0.00000 0.00346 0.00334 2.21459 A20 2.04523 -0.00002 0.00000 -0.00083 -0.00077 2.04446 A21 2.02669 -0.00056 0.00000 -0.00263 -0.00257 2.02411 A22 2.12768 -0.00052 0.00000 -0.00265 -0.00247 2.12521 A23 2.09564 0.00137 0.00000 0.00217 0.00202 2.09766 A24 2.05711 -0.00082 0.00000 0.00003 -0.00005 2.05706 A25 0.48301 -0.00015 0.00000 -0.03116 -0.03115 0.45186 A26 1.70747 0.00181 0.00000 0.02436 0.02436 1.73183 A27 2.48059 -0.00127 0.00000 -0.01363 -0.01431 2.46628 A28 0.48301 -0.00015 0.00000 -0.03116 -0.03115 0.45186 A29 2.48059 -0.00127 0.00000 -0.01363 -0.01431 2.46628 A30 1.70747 0.00181 0.00000 0.02436 0.02436 1.73183 D1 3.08776 -0.00026 0.00000 -0.01577 -0.01565 3.07211 D2 -0.05982 -0.00024 0.00000 -0.01678 -0.01669 -0.07652 D3 -0.13530 0.00023 0.00000 -0.02230 -0.02277 -0.15807 D4 3.00030 0.00025 0.00000 -0.02332 -0.02382 2.97649 D5 -2.58803 0.00082 0.00000 -0.02928 -0.02952 -2.61755 D6 2.94110 0.00050 0.00000 -0.02487 -0.02497 2.91613 D7 -0.13931 0.00015 0.00000 -0.02499 -0.02487 -0.16418 D8 0.55960 0.00080 0.00000 -0.02825 -0.02845 0.53115 D9 -0.19445 0.00048 0.00000 -0.02384 -0.02391 -0.21836 D10 3.00833 0.00012 0.00000 -0.02397 -0.02381 2.98451 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.67325 0.00105 0.00000 0.03384 0.03394 -1.63931 D13 0.63006 0.00024 0.00000 -0.00334 -0.00333 0.62673 D14 -0.63006 -0.00024 0.00000 0.00334 0.00333 -0.62673 D15 0.83828 0.00081 0.00000 0.03718 0.03727 0.87556 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.67325 -0.00105 0.00000 -0.03384 -0.03394 1.63931 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.83828 -0.00081 0.00000 -0.03718 -0.03727 -0.87556 D20 2.58803 -0.00082 0.00000 0.02928 0.02952 2.61755 D21 -0.55960 -0.00080 0.00000 0.02825 0.02845 -0.53115 D22 0.13931 -0.00015 0.00000 0.02499 0.02487 0.16418 D23 -3.00833 -0.00012 0.00000 0.02397 0.02381 -2.98451 D24 -2.94110 -0.00050 0.00000 0.02487 0.02497 -2.91613 D25 0.19445 -0.00048 0.00000 0.02384 0.02391 0.21836 D26 0.13530 -0.00023 0.00000 0.02230 0.02277 0.15807 D27 -3.08776 0.00026 0.00000 0.01577 0.01565 -3.07211 D28 -3.00030 -0.00025 0.00000 0.02332 0.02382 -2.97649 D29 0.05982 0.00024 0.00000 0.01678 0.01669 0.07652 D30 2.38807 -0.00169 0.00000 -0.00246 -0.00212 2.38596 D31 -0.75950 -0.00167 0.00000 -0.00347 -0.00316 -0.76267 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.21189 -0.00185 0.00000 0.05867 0.05836 2.27025 D34 -0.59746 -0.00078 0.00000 0.00934 0.00931 -0.58815 D35 0.59746 0.00078 0.00000 -0.00934 -0.00931 0.58815 D36 -0.33224 -0.00107 0.00000 0.04933 0.04905 -0.28319 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.21189 0.00185 0.00000 -0.05867 -0.05836 -2.27025 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.33224 0.00107 0.00000 -0.04933 -0.04905 0.28319 D41 -2.38807 0.00169 0.00000 0.00246 0.00212 -2.38596 D42 0.75950 0.00167 0.00000 0.00347 0.00316 0.76267 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.131639 0.001800 NO RMS Displacement 0.045712 0.001200 NO Predicted change in Energy=-5.795310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353800 0.127123 0.138008 2 6 0 0.738847 0.363564 1.426237 3 6 0 1.546028 1.388779 1.874389 4 6 0 0.998911 -2.640808 3.437127 5 6 0 1.806092 -1.615593 3.885279 6 6 0 2.191139 -1.379151 5.173508 7 1 0 -0.226491 -0.741383 -0.099986 8 1 0 0.362836 -0.324999 2.165202 9 1 0 2.182103 -0.927030 3.146314 10 1 0 1.998202 -2.082989 5.958194 11 1 0 2.771430 -0.510646 5.411501 12 1 0 0.546737 0.830961 -0.646678 13 1 0 1.632233 1.618920 2.916743 14 1 0 2.066832 2.019574 1.179820 15 1 0 0.478107 -3.271603 4.131696 16 1 0 0.912705 -2.870949 2.394773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365174 0.000000 3 C 2.455240 1.379655 0.000000 4 C 4.354514 3.624577 4.356496 0.000000 5 C 4.380440 3.332110 3.624577 1.379655 0.000000 6 C 5.567849 4.380440 4.354514 2.455240 1.365174 7 H 1.071298 2.117106 3.402583 4.197688 4.558286 8 H 2.077020 1.077763 2.102748 2.717601 2.589842 9 H 3.674756 2.589842 2.717601 2.102748 1.077763 10 H 6.439194 5.301908 5.379135 2.768668 2.133622 11 H 5.836216 4.558286 4.197688 3.402583 2.117106 12 H 1.071608 2.133622 2.768668 5.379135 5.301908 13 H 3.403119 2.143750 1.070933 4.337877 3.380882 14 H 2.757031 2.136968 1.073110 5.287254 4.538935 15 H 5.245602 4.538935 5.287254 1.073110 2.136968 16 H 3.793916 3.380882 4.337877 1.070933 2.143750 6 7 8 9 10 6 C 0.000000 7 H 5.836216 0.000000 8 H 3.674756 2.377343 0.000000 9 H 2.077020 4.046510 2.152847 0.000000 10 H 1.071608 6.591715 4.489069 3.045773 0.000000 11 H 1.071298 6.278316 4.046510 2.377343 1.835488 12 H 6.439194 1.835488 3.045773 4.489069 7.363571 13 H 3.793916 4.257527 2.440288 2.614751 4.805049 14 H 5.245602 3.810527 3.061307 3.544413 6.298301 15 H 2.757031 4.980522 3.544413 3.061307 2.656988 16 H 3.403119 3.472268 2.614751 2.440288 3.807512 11 12 13 14 15 11 H 0.000000 12 H 6.591715 0.000000 13 H 3.472268 3.807512 0.000000 14 H 4.980522 2.656988 1.834748 0.000000 15 H 3.810527 6.298301 5.169655 6.263719 0.000000 16 H 4.257527 4.805049 4.577018 5.169655 1.834748 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918669 0.753137 -2.517750 2 6 0 -0.533622 0.989578 -1.229521 3 6 0 0.273559 2.014793 -0.781369 4 6 0 -0.273559 -2.014793 0.781369 5 6 0 0.533622 -0.989578 1.229521 6 6 0 0.918669 -0.753137 2.517750 7 1 0 -1.498960 -0.115368 -2.755743 8 1 0 -0.909633 0.301016 -0.490556 9 1 0 0.909633 -0.301016 0.490556 10 1 0 0.725733 -1.456975 3.302436 11 1 0 1.498960 0.115368 2.755743 12 1 0 -0.725733 1.456975 -3.302436 13 1 0 0.359764 2.244935 0.260985 14 1 0 0.794362 2.645589 -1.475938 15 1 0 -0.794362 -2.645589 1.475938 16 1 0 -0.359764 -2.244935 -0.260985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5383716 1.4097246 1.1409454 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.1255376877 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.467181839 A.U. after 11 cycles Convg = 0.5207D-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 -0.000457761 0.000868078 0.004015804 2 6 -0.005800019 -0.000511349 0.000135046 3 6 -0.000945888 -0.003165691 -0.000000305 4 6 0.000945888 0.003165691 0.000000305 5 6 0.005800019 0.000511349 -0.000135046 6 6 0.000457761 -0.000868078 -0.004015804 7 1 0.000018505 0.000320148 -0.001800745 8 1 -0.001186604 0.000002582 0.000983729 9 1 0.001186604 -0.000002582 -0.000983729 10 1 -0.002325200 0.001162926 0.001848074 11 1 -0.000018505 -0.000320148 0.001800745 12 1 0.002325200 -0.001162926 -0.001848074 13 1 0.000211523 -0.000857259 0.000051119 14 1 0.001202119 0.000038756 0.000948454 15 1 -0.001202119 -0.000038756 -0.000948454 16 1 -0.000211523 0.000857259 -0.000051119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005800019 RMS 0.001836551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004436765 RMS 0.000889155 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 33 34 35 Eigenvalues --- -0.00021 0.00390 0.00699 0.00939 0.01102 Eigenvalues --- 0.01607 0.01845 0.01880 0.02061 0.02224 Eigenvalues --- 0.02317 0.02353 0.02599 0.03018 0.04333 Eigenvalues --- 0.07972 0.09043 0.12275 0.14049 0.14196 Eigenvalues --- 0.14992 0.15376 0.15944 0.16000 0.16117 Eigenvalues --- 0.16406 0.18253 0.19475 0.34282 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34483 Eigenvalues --- 0.34599 0.34664 0.38606 0.45035 0.48253 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00691 -0.00043 -0.00235 -0.00564 -0.01347 R6 R7 R8 R9 R10 1 0.67217 0.00102 -0.00043 -0.00564 -0.00043 R11 R12 R13 R14 R15 1 0.00102 0.00691 -0.01347 -0.00235 -0.00043 R16 A1 A2 A3 A4 1 -0.36292 -0.00241 -0.00639 0.00838 -0.00201 A5 A6 A7 A8 A9 1 -0.00297 0.00493 -0.08617 -0.00652 0.00652 A10 A11 A12 A13 A14 1 0.07758 -0.02420 -0.00008 -0.08617 -0.02420 A15 A16 A17 A18 A19 1 0.07758 0.00652 -0.00652 -0.00008 -0.00201 A20 A21 A22 A23 A24 1 0.00493 -0.00297 -0.00639 -0.00241 0.00838 A25 A26 A27 A28 A29 1 0.11142 -0.07411 0.03877 0.11142 0.03877 A30 D1 D2 D3 D4 1 -0.07411 0.06350 0.05383 0.05832 0.04865 D5 D6 D7 D8 D9 1 0.12148 0.09174 0.09355 0.13127 0.10153 D10 D11 D12 D13 D14 1 0.10335 0.00000 -0.10061 0.01808 -0.01808 D15 D16 D17 D18 D19 1 -0.11869 0.00000 0.10061 0.00000 0.11869 D20 D21 D22 D23 D24 1 -0.12148 -0.13127 -0.09355 -0.10335 -0.09174 D25 D26 D27 D28 D29 1 -0.10153 -0.05832 -0.06350 -0.04865 -0.05383 D30 D31 D32 D33 D34 1 -0.02277 -0.03244 0.00000 -0.20385 -0.06316 D35 D36 D37 D38 D39 1 0.06316 -0.14069 0.00000 0.20385 0.00000 D40 D41 D42 1 0.14069 0.02277 0.03244 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02351 0.00691 -0.00219 -0.00021 2 R2 0.00036 -0.00043 0.00000 0.00390 3 R3 -0.00012 -0.00235 0.00000 0.00699 4 R4 -0.04322 -0.00564 0.00053 0.00939 5 R5 -0.00097 -0.01347 0.00000 0.01102 6 R6 0.69022 0.67217 0.00000 0.01607 7 R7 -0.00340 0.00102 0.00024 0.01845 8 R8 -0.00275 -0.00043 0.00000 0.01880 9 R9 -0.04322 -0.00564 0.00309 0.02061 10 R10 -0.00275 -0.00043 0.00000 0.02224 11 R11 -0.00340 0.00102 0.00013 0.02317 12 R12 0.02351 0.00691 0.00000 0.02353 13 R13 -0.00097 -0.01347 -0.00181 0.02599 14 R14 -0.00012 -0.00235 0.00076 0.03018 15 R15 0.00036 -0.00043 -0.00544 0.04333 16 R16 -0.52094 -0.36292 0.00000 0.07972 17 A1 0.03376 -0.00241 0.00171 0.09043 18 A2 -0.03764 -0.00639 0.00000 0.12275 19 A3 0.00135 0.00838 -0.00027 0.14049 20 A4 0.02943 -0.00201 0.00000 0.14196 21 A5 -0.01963 -0.00297 -0.00223 0.14992 22 A6 -0.00984 0.00493 0.00000 0.15376 23 A7 -0.12053 -0.08617 0.00125 0.15944 24 A8 -0.05789 -0.00652 0.00000 0.16000 25 A9 0.06672 0.00652 0.00146 0.16117 26 A10 0.03596 0.07758 0.00000 0.16406 27 A11 -0.01660 -0.02420 0.00000 0.18253 28 A12 -0.00482 -0.00008 -0.00094 0.19475 29 A13 -0.12053 -0.08617 0.00007 0.34282 30 A14 -0.01660 -0.02420 0.00018 0.34431 31 A15 0.03596 0.07758 0.00000 0.34435 32 A16 0.06672 0.00652 0.00000 0.34435 33 A17 -0.05789 -0.00652 0.00000 0.34440 34 A18 -0.00482 -0.00008 0.00000 0.34440 35 A19 0.02943 -0.00201 -0.00070 0.34483 36 A20 -0.00984 0.00493 0.00000 0.34599 37 A21 -0.01963 -0.00297 0.00105 0.34664 38 A22 -0.03764 -0.00639 0.00157 0.38606 39 A23 0.03376 -0.00241 -0.00197 0.45035 40 A24 0.00135 0.00838 0.00097 0.48253 41 A25 0.11305 0.11142 0.00000 0.49094 42 A26 -0.08555 -0.07411 0.00000 0.49094 43 A27 0.08257 0.03877 0.000001000.00000 44 A28 0.11305 0.11142 0.000001000.00000 45 A29 0.08257 0.03877 0.000001000.00000 46 A30 -0.08555 -0.07411 0.000001000.00000 47 D1 0.03572 0.06350 0.000001000.00000 48 D2 0.02951 0.05383 0.000001000.00000 49 D3 0.00147 0.05832 0.000001000.00000 50 D4 -0.00474 0.04865 0.000001000.00000 51 D5 0.03380 0.12148 0.000001000.00000 52 D6 0.06152 0.09174 0.000001000.00000 53 D7 -0.01746 0.09355 0.000001000.00000 54 D8 0.04011 0.13127 0.000001000.00000 55 D9 0.06783 0.10153 0.000001000.00000 56 D10 -0.01116 0.10335 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03853 -0.10061 0.000001000.00000 59 D13 0.00046 0.01808 0.000001000.00000 60 D14 -0.00046 -0.01808 0.000001000.00000 61 D15 -0.03899 -0.11869 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03853 0.10061 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03899 0.11869 0.000001000.00000 66 D20 -0.03380 -0.12148 0.000001000.00000 67 D21 -0.04011 -0.13127 0.000001000.00000 68 D22 0.01746 -0.09355 0.000001000.00000 69 D23 0.01116 -0.10335 0.000001000.00000 70 D24 -0.06152 -0.09174 0.000001000.00000 71 D25 -0.06783 -0.10153 0.000001000.00000 72 D26 -0.00147 -0.05832 0.000001000.00000 73 D27 -0.03572 -0.06350 0.000001000.00000 74 D28 0.00474 -0.04865 0.000001000.00000 75 D29 -0.02951 -0.05383 0.000001000.00000 76 D30 0.13438 -0.02277 0.000001000.00000 77 D31 0.12817 -0.03244 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.08188 -0.20385 0.000001000.00000 80 D34 0.10271 -0.06316 0.000001000.00000 81 D35 -0.10271 0.06316 0.000001000.00000 82 D36 -0.02083 -0.14069 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.08188 0.20385 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02083 0.14069 0.000001000.00000 87 D41 -0.13438 0.02277 0.000001000.00000 88 D42 -0.12817 0.03244 0.000001000.00000 RFO step: Lambda0=2.089098241D-03 Lambda=-1.37754411D-03. 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)= 0.04368097 RMS(Int)= 0.00059249 Iteration 2 RMS(Cart)= 0.00069324 RMS(Int)= 0.00032010 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00032010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57981 -0.00068 0.00000 0.00208 0.00226 2.58207 R2 2.02446 0.00013 0.00000 -0.00020 -0.00020 2.02426 R3 2.02505 0.00101 0.00000 -0.00036 -0.00036 2.02469 R4 2.60717 0.00119 0.00000 -0.00161 -0.00141 2.60576 R5 2.03668 0.00109 0.00000 -0.00317 -0.00317 2.03351 R6 8.23258 -0.00444 0.00000 0.17798 0.17808 8.41066 R7 2.02377 -0.00012 0.00000 0.00017 0.00017 2.02394 R8 2.02788 -0.00001 0.00000 -0.00011 -0.00011 2.02778 R9 2.60717 0.00119 0.00000 -0.00161 -0.00141 2.60576 R10 2.02788 -0.00001 0.00000 -0.00011 -0.00011 2.02778 R11 2.02377 -0.00012 0.00000 0.00017 0.00017 2.02394 R12 2.57981 -0.00068 0.00000 0.00208 0.00226 2.58207 R13 2.03668 0.00109 0.00000 -0.00317 -0.00317 2.03351 R14 2.02505 0.00101 0.00000 -0.00036 -0.00036 2.02469 R15 2.02446 0.00013 0.00000 -0.00020 -0.00020 2.02426 R16 10.52171 -0.00019 0.00000 -0.10593 -0.10620 10.41551 A1 2.09766 0.00106 0.00000 0.00232 0.00179 2.09944 A2 2.12521 -0.00009 0.00000 -0.00494 -0.00428 2.12093 A3 2.05706 -0.00091 0.00000 0.00267 0.00251 2.05957 A4 2.21459 -0.00004 0.00000 -0.00039 -0.00075 2.21385 A5 2.02411 0.00015 0.00000 -0.00014 0.00004 2.02416 A6 2.04446 -0.00012 0.00000 0.00052 0.00069 2.04515 A7 0.87070 0.00048 0.00000 -0.02171 -0.02126 0.84944 A8 2.12110 -0.00035 0.00000 -0.00166 -0.00133 2.11976 A9 2.10657 0.00000 0.00000 0.00159 0.00095 2.10751 A10 1.43007 -0.00062 0.00000 0.02396 0.02390 1.45397 A11 2.56228 -0.00033 0.00000 -0.01649 -0.01667 2.54561 A12 2.05397 0.00037 0.00000 0.00023 0.00053 2.05450 A13 0.87070 0.00048 0.00000 -0.02171 -0.02126 0.84944 A14 2.56228 -0.00033 0.00000 -0.01649 -0.01667 2.54561 A15 1.43007 -0.00062 0.00000 0.02396 0.02390 1.45397 A16 2.10657 0.00000 0.00000 0.00159 0.00095 2.10751 A17 2.12110 -0.00035 0.00000 -0.00166 -0.00133 2.11976 A18 2.05397 0.00037 0.00000 0.00023 0.00053 2.05450 A19 2.21459 -0.00004 0.00000 -0.00039 -0.00075 2.21385 A20 2.04446 -0.00012 0.00000 0.00052 0.00069 2.04515 A21 2.02411 0.00015 0.00000 -0.00014 0.00004 2.02416 A22 2.12521 -0.00009 0.00000 -0.00494 -0.00428 2.12093 A23 2.09766 0.00106 0.00000 0.00232 0.00179 2.09944 A24 2.05706 -0.00091 0.00000 0.00267 0.00251 2.05957 A25 0.45186 -0.00045 0.00000 0.03356 0.03358 0.48544 A26 1.73183 0.00171 0.00000 -0.01602 -0.01581 1.71602 A27 2.46628 -0.00103 0.00000 0.00343 0.00241 2.46869 A28 0.45186 -0.00045 0.00000 0.03356 0.03358 0.48544 A29 2.46628 -0.00103 0.00000 0.00343 0.00241 2.46869 A30 1.73183 0.00171 0.00000 -0.01602 -0.01581 1.71602 D1 3.07211 -0.00026 0.00000 0.01699 0.01717 3.08928 D2 -0.07652 -0.00021 0.00000 0.01540 0.01559 -0.06093 D3 -0.15807 0.00039 0.00000 0.01788 0.01761 -0.14046 D4 2.97649 0.00044 0.00000 0.01629 0.01603 2.99252 D5 -2.61755 0.00050 0.00000 0.04628 0.04650 -2.57105 D6 2.91613 0.00034 0.00000 0.02893 0.02889 2.94502 D7 -0.16418 0.00002 0.00000 0.02566 0.02599 -0.13819 D8 0.53115 0.00044 0.00000 0.04790 0.04810 0.57925 D9 -0.21836 0.00029 0.00000 0.03054 0.03049 -0.18787 D10 2.98451 -0.00004 0.00000 0.02727 0.02759 3.01210 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.63931 0.00109 0.00000 -0.01559 -0.01517 -1.65448 D13 0.62673 0.00034 0.00000 0.01178 0.01196 0.63869 D14 -0.62673 -0.00034 0.00000 -0.01178 -0.01196 -0.63869 D15 0.87556 0.00075 0.00000 -0.02737 -0.02713 0.84843 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.63931 -0.00109 0.00000 0.01559 0.01517 1.65448 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.87556 -0.00075 0.00000 0.02737 0.02713 -0.84843 D20 2.61755 -0.00050 0.00000 -0.04628 -0.04650 2.57105 D21 -0.53115 -0.00044 0.00000 -0.04790 -0.04810 -0.57925 D22 0.16418 -0.00002 0.00000 -0.02566 -0.02599 0.13819 D23 -2.98451 0.00004 0.00000 -0.02727 -0.02759 -3.01210 D24 -2.91613 -0.00034 0.00000 -0.02893 -0.02889 -2.94502 D25 0.21836 -0.00029 0.00000 -0.03054 -0.03049 0.18787 D26 0.15807 -0.00039 0.00000 -0.01788 -0.01761 0.14046 D27 -3.07211 0.00026 0.00000 -0.01699 -0.01717 -3.08928 D28 -2.97649 -0.00044 0.00000 -0.01629 -0.01603 -2.99252 D29 0.07652 0.00021 0.00000 -0.01540 -0.01559 0.06093 D30 2.38596 -0.00158 0.00000 -0.02293 -0.02239 2.36356 D31 -0.76267 -0.00152 0.00000 -0.02452 -0.02398 -0.78664 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.27025 -0.00197 0.00000 -0.07999 -0.07989 2.19035 D34 -0.58815 -0.00085 0.00000 -0.02987 -0.02956 -0.61771 D35 0.58815 0.00085 0.00000 0.02987 0.02956 0.61771 D36 -0.28319 -0.00112 0.00000 -0.05012 -0.05034 -0.33353 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.27025 0.00197 0.00000 0.07999 0.07989 -2.19035 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.28319 0.00112 0.00000 0.05012 0.05034 0.33353 D41 -2.38596 0.00158 0.00000 0.02293 0.02239 -2.36356 D42 0.76267 0.00152 0.00000 0.02452 0.02398 0.78664 Item Value Threshold Converged? Maximum Force 0.004437 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.128481 0.001800 NO RMS Displacement 0.043631 0.001200 NO Predicted change in Energy= 2.693331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368906 0.122143 0.162084 2 6 0 0.737342 0.401288 1.447894 3 6 0 1.540653 1.439074 1.871067 4 6 0 1.004286 -2.691102 3.440449 5 6 0 1.807597 -1.653316 3.863622 6 6 0 2.176032 -1.374172 5.149432 7 1 0 -0.223558 -0.743660 -0.054314 8 1 0 0.348958 -0.259239 2.203423 9 1 0 2.195981 -0.992789 3.108093 10 1 0 1.954602 -2.046164 5.954003 11 1 0 2.768496 -0.508368 5.365829 12 1 0 0.590337 0.794136 -0.642487 13 1 0 1.633065 1.686909 2.908915 14 1 0 2.053715 2.060038 1.162115 15 1 0 0.491224 -3.312066 4.149401 16 1 0 0.911874 -2.938938 2.402601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366372 0.000000 3 C 2.455182 1.378907 0.000000 4 C 4.366433 3.688416 4.450730 0.000000 5 C 4.350112 3.347027 3.688416 1.378907 0.000000 6 C 5.511652 4.350112 4.366433 2.455182 1.366372 7 H 1.071194 2.119165 3.403507 4.184913 4.505917 8 H 2.076756 1.076087 2.101158 2.806002 2.612918 9 H 3.641462 2.612918 2.806002 2.101158 1.076087 10 H 6.384537 5.270367 5.384106 2.763512 2.132049 11 H 5.764941 4.505917 4.184913 3.403507 2.119165 12 H 1.071419 2.132049 2.763512 5.384106 5.270367 13 H 3.404654 2.142365 1.071023 4.454759 3.478367 14 H 2.755735 2.136811 1.073053 5.372657 4.598664 15 H 5.263787 4.598664 5.372657 1.073053 2.136811 16 H 3.832095 3.478367 4.454759 1.071023 2.142365 6 7 8 9 10 6 C 0.000000 7 H 5.764941 0.000000 8 H 3.641462 2.379036 0.000000 9 H 2.076756 3.989617 2.183579 0.000000 10 H 1.071419 6.522328 4.453992 3.044186 0.000000 11 H 1.071194 6.195619 3.989617 2.379036 1.836624 12 H 6.384537 1.836624 3.044186 4.453992 7.310417 13 H 3.832095 4.258572 2.436010 2.745420 4.828228 14 H 5.263787 3.811351 3.060975 3.623096 6.311332 15 H 2.755735 4.977835 3.623096 3.060975 2.645859 16 H 3.404654 3.484950 2.745420 2.436010 3.807464 11 12 13 14 15 11 H 0.000000 12 H 6.522328 0.000000 13 H 3.484950 3.807464 0.000000 14 H 4.977835 2.645859 1.835070 0.000000 15 H 3.811351 6.311332 5.275639 6.342299 0.000000 16 H 4.258572 4.828228 4.709027 5.275639 1.835070 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903563 0.748157 -2.493674 2 6 0 -0.535128 1.027302 -1.207864 3 6 0 0.268183 2.065088 -0.784691 4 6 0 -0.268183 -2.065088 0.784691 5 6 0 0.535128 -1.027302 1.207864 6 6 0 0.903563 -0.748157 2.493674 7 1 0 -1.496027 -0.117646 -2.710071 8 1 0 -0.923512 0.366775 -0.452335 9 1 0 0.923512 -0.366775 0.452335 10 1 0 0.682133 -1.420150 3.298245 11 1 0 1.496027 0.117646 2.710071 12 1 0 -0.682133 1.420150 -3.298245 13 1 0 0.360595 2.312924 0.253157 14 1 0 0.781245 2.686052 -1.493643 15 1 0 -0.781245 -2.686052 1.493643 16 1 0 -0.360595 -2.312924 -0.253157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3872618 1.4098816 1.1365679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.6976151490 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.466958895 A.U. after 11 cycles Convg = 0.6007D-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 -0.000367462 0.001358388 0.003984689 2 6 -0.005687686 -0.000345746 0.000674736 3 6 -0.001041446 -0.003377582 -0.000149719 4 6 0.001041446 0.003377582 0.000149719 5 6 0.005687686 0.000345746 -0.000674736 6 6 0.000367462 -0.001358388 -0.003984689 7 1 0.000167626 0.000250754 -0.001774532 8 1 -0.001035917 -0.000188777 0.001149495 9 1 0.001035917 0.000188777 -0.001149495 10 1 -0.002139402 0.001365896 0.002159777 11 1 -0.000167626 -0.000250754 0.001774532 12 1 0.002139402 -0.001365896 -0.002159777 13 1 0.000334085 -0.000825020 -0.000028199 14 1 0.001262150 0.000061069 0.000904045 15 1 -0.001262150 -0.000061069 -0.000904045 16 1 -0.000334085 0.000825020 0.000028199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687686 RMS 0.001862818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004456475 RMS 0.000880815 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 32 33 34 35 36 Eigenvalues --- -0.00026 0.00389 0.00484 0.00715 0.01144 Eigenvalues --- 0.01185 0.01675 0.01845 0.01874 0.02239 Eigenvalues --- 0.02353 0.02508 0.02590 0.02881 0.03740 Eigenvalues --- 0.08163 0.09308 0.12020 0.13855 0.13919 Eigenvalues --- 0.14888 0.15207 0.15874 0.15999 0.16095 Eigenvalues --- 0.16365 0.18010 0.19818 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34475 Eigenvalues --- 0.34599 0.34648 0.38558 0.45057 0.48287 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00871 -0.00110 0.00206 -0.00678 -0.00910 R6 R7 R8 R9 R10 1 0.59308 -0.00045 0.00009 -0.00678 0.00009 R11 R12 R13 R14 R15 1 -0.00045 0.00871 -0.00910 0.00206 -0.00110 R16 A1 A2 A3 A4 1 -0.39746 0.00523 -0.00742 0.00341 -0.00911 A5 A6 A7 A8 A9 1 0.00392 0.00529 -0.07615 -0.00047 0.00278 A10 A11 A12 A13 A14 1 0.08005 -0.05283 -0.00130 -0.07615 -0.05283 A15 A16 A17 A18 A19 1 0.08005 0.00278 -0.00047 -0.00130 -0.00911 A20 A21 A22 A23 A24 1 0.00529 0.00392 -0.00742 0.00523 0.00341 A25 A26 A27 A28 A29 1 0.11317 -0.06088 0.01558 0.11317 0.01558 A30 D1 D2 D3 D4 1 -0.06088 0.02376 0.03829 0.04057 0.05510 D5 D6 D7 D8 D9 1 0.15905 0.11592 0.09513 0.14436 0.10123 D10 D11 D12 D13 D14 1 0.08044 0.00000 -0.05944 0.02646 -0.02646 D15 D16 D17 D18 D19 1 -0.08590 0.00000 0.05944 0.00000 0.08590 D20 D21 D22 D23 D24 1 -0.15905 -0.14436 -0.09513 -0.08044 -0.11592 D25 D26 D27 D28 D29 1 -0.10123 -0.04057 -0.02376 -0.05510 -0.03829 D30 D31 D32 D33 D34 1 -0.07393 -0.05940 0.00000 -0.25049 -0.06973 D35 D36 D37 D38 D39 1 0.06973 -0.18077 0.00000 0.25049 0.00000 D40 D41 D42 1 0.18077 0.07393 0.05940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02707 0.00871 -0.00084 -0.00026 2 R2 0.00050 -0.00110 0.00000 0.00389 3 R3 0.00002 0.00206 -0.00627 0.00484 4 R4 -0.04329 -0.00678 0.00000 0.00715 5 R5 -0.00097 -0.00910 0.00000 0.01144 6 R6 0.68960 0.59308 -0.00047 0.01185 7 R7 -0.00322 -0.00045 0.00000 0.01675 8 R8 -0.00260 0.00009 0.00018 0.01845 9 R9 -0.04329 -0.00678 0.00000 0.01874 10 R10 -0.00260 0.00009 0.00000 0.02239 11 R11 -0.00322 -0.00045 0.00000 0.02353 12 R12 0.02707 0.00871 -0.00103 0.02508 13 R13 -0.00097 -0.00910 -0.00036 0.02590 14 R14 0.00002 0.00206 0.00052 0.02881 15 R15 0.00050 -0.00110 -0.00305 0.03740 16 R16 -0.53622 -0.39746 0.00000 0.08163 17 A1 0.03545 0.00523 0.00130 0.09308 18 A2 -0.03996 -0.00742 0.00000 0.12020 19 A3 0.00162 0.00341 0.00020 0.13855 20 A4 0.02763 -0.00911 0.00000 0.13919 21 A5 -0.01874 0.00392 -0.00210 0.14888 22 A6 -0.00894 0.00529 0.00000 0.15207 23 A7 -0.12020 -0.07615 0.00112 0.15874 24 A8 -0.05630 -0.00047 0.00000 0.15999 25 A9 0.06455 0.00278 0.00086 0.16095 26 A10 0.03839 0.08005 0.00000 0.16365 27 A11 -0.01915 -0.05283 0.00000 0.18010 28 A12 -0.00451 -0.00130 -0.00125 0.19818 29 A13 -0.12020 -0.07615 -0.00002 0.34284 30 A14 -0.01915 -0.05283 0.00021 0.34431 31 A15 0.03839 0.08005 0.00000 0.34435 32 A16 0.06455 0.00278 0.00000 0.34435 33 A17 -0.05630 -0.00047 0.00000 0.34440 34 A18 -0.00451 -0.00130 0.00000 0.34440 35 A19 0.02763 -0.00911 -0.00076 0.34475 36 A20 -0.00894 0.00529 0.00000 0.34599 37 A21 -0.01874 0.00392 0.00115 0.34648 38 A22 -0.03996 -0.00742 0.00184 0.38558 39 A23 0.03545 0.00523 -0.00134 0.45057 40 A24 0.00162 0.00341 0.00063 0.48287 41 A25 0.11375 0.11317 0.00000 0.49094 42 A26 -0.08295 -0.06088 0.00000 0.49094 43 A27 0.07870 0.01558 0.000001000.00000 44 A28 0.11375 0.11317 0.000001000.00000 45 A29 0.07870 0.01558 0.000001000.00000 46 A30 -0.08295 -0.06088 0.000001000.00000 47 D1 0.03796 0.02376 0.000001000.00000 48 D2 0.03244 0.03829 0.000001000.00000 49 D3 -0.00108 0.04057 0.000001000.00000 50 D4 -0.00660 0.05510 0.000001000.00000 51 D5 0.03826 0.15905 0.000001000.00000 52 D6 0.06102 0.11592 0.000001000.00000 53 D7 -0.01633 0.09513 0.000001000.00000 54 D8 0.04388 0.14436 0.000001000.00000 55 D9 0.06664 0.10123 0.000001000.00000 56 D10 -0.01071 0.08044 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03536 -0.05944 0.000001000.00000 59 D13 0.00470 0.02646 0.000001000.00000 60 D14 -0.00470 -0.02646 0.000001000.00000 61 D15 -0.04006 -0.08590 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03536 0.05944 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04006 0.08590 0.000001000.00000 66 D20 -0.03826 -0.15905 0.000001000.00000 67 D21 -0.04388 -0.14436 0.000001000.00000 68 D22 0.01633 -0.09513 0.000001000.00000 69 D23 0.01071 -0.08044 0.000001000.00000 70 D24 -0.06102 -0.11592 0.000001000.00000 71 D25 -0.06664 -0.10123 0.000001000.00000 72 D26 0.00108 -0.04057 0.000001000.00000 73 D27 -0.03796 -0.02376 0.000001000.00000 74 D28 0.00660 -0.05510 0.000001000.00000 75 D29 -0.03244 -0.03829 0.000001000.00000 76 D30 0.12637 -0.07393 0.000001000.00000 77 D31 0.12085 -0.05940 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.06841 -0.25049 0.000001000.00000 80 D34 0.09413 -0.06973 0.000001000.00000 81 D35 -0.09413 0.06973 0.000001000.00000 82 D36 -0.02571 -0.18077 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.06841 0.25049 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02571 0.18077 0.000001000.00000 87 D41 -0.12637 0.07393 0.000001000.00000 88 D42 -0.12085 0.05940 0.000001000.00000 RFO step: Lambda0=7.232934809D-04 Lambda=-4.55694313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03256608 RMS(Int)= 0.00095274 Iteration 2 RMS(Cart)= 0.00079089 RMS(Int)= 0.00050389 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00050389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58207 -0.00028 0.00000 0.00374 0.00364 2.58571 R2 2.02426 0.00006 0.00000 -0.00079 -0.00079 2.02347 R3 2.02469 0.00121 0.00000 0.00312 0.00312 2.02781 R4 2.60576 0.00095 0.00000 -0.00201 -0.00156 2.60419 R5 2.03351 0.00130 0.00000 0.00171 0.00171 2.03522 R6 8.41066 -0.00446 0.00000 0.06416 0.06392 8.47458 R7 2.02394 -0.00019 0.00000 -0.00099 -0.00099 2.02295 R8 2.02778 0.00004 0.00000 0.00043 0.00043 2.02821 R9 2.60576 0.00095 0.00000 -0.00201 -0.00156 2.60419 R10 2.02778 0.00004 0.00000 0.00043 0.00043 2.02821 R11 2.02394 -0.00019 0.00000 -0.00099 -0.00099 2.02295 R12 2.58207 -0.00028 0.00000 0.00374 0.00364 2.58571 R13 2.03351 0.00130 0.00000 0.00171 0.00171 2.03522 R14 2.02469 0.00121 0.00000 0.00312 0.00312 2.02781 R15 2.02426 0.00006 0.00000 -0.00079 -0.00079 2.02347 R16 10.41551 -0.00031 0.00000 -0.08055 -0.08053 10.33499 A1 2.09944 0.00091 0.00000 0.00769 0.00701 2.10645 A2 2.12093 0.00017 0.00000 -0.00570 -0.00451 2.11642 A3 2.05957 -0.00103 0.00000 -0.00084 -0.00145 2.05813 A4 2.21385 -0.00042 0.00000 -0.00678 -0.00752 2.20632 A5 2.02416 0.00044 0.00000 0.00662 0.00692 2.03107 A6 2.04515 -0.00001 0.00000 0.00029 0.00060 2.04576 A7 0.84944 0.00030 0.00000 -0.00560 -0.00469 0.84475 A8 2.11976 -0.00036 0.00000 0.00264 0.00290 2.12266 A9 2.10751 0.00012 0.00000 -0.00054 -0.00102 2.10649 A10 1.45397 -0.00051 0.00000 0.01937 0.01932 1.47330 A11 2.54561 -0.00031 0.00000 -0.03768 -0.03815 2.50746 A12 2.05450 0.00026 0.00000 -0.00108 -0.00104 2.05345 A13 0.84944 0.00030 0.00000 -0.00560 -0.00469 0.84475 A14 2.54561 -0.00031 0.00000 -0.03768 -0.03815 2.50746 A15 1.45397 -0.00051 0.00000 0.01937 0.01932 1.47330 A16 2.10751 0.00012 0.00000 -0.00054 -0.00102 2.10649 A17 2.11976 -0.00036 0.00000 0.00264 0.00290 2.12266 A18 2.05450 0.00026 0.00000 -0.00108 -0.00104 2.05345 A19 2.21385 -0.00042 0.00000 -0.00678 -0.00752 2.20632 A20 2.04515 -0.00001 0.00000 0.00029 0.00060 2.04576 A21 2.02416 0.00044 0.00000 0.00662 0.00692 2.03107 A22 2.12093 0.00017 0.00000 -0.00570 -0.00451 2.11642 A23 2.09944 0.00091 0.00000 0.00769 0.00701 2.10645 A24 2.05957 -0.00103 0.00000 -0.00084 -0.00145 2.05813 A25 0.48544 -0.00053 0.00000 0.02538 0.02592 0.51136 A26 1.71602 0.00163 0.00000 0.00133 0.00117 1.71719 A27 2.46869 -0.00089 0.00000 -0.01696 -0.01819 2.45050 A28 0.48544 -0.00053 0.00000 0.02538 0.02592 0.51136 A29 2.46869 -0.00089 0.00000 -0.01696 -0.01819 2.45050 A30 1.71602 0.00163 0.00000 0.00133 0.00117 1.71719 D1 3.08928 -0.00039 0.00000 -0.01416 -0.01394 3.07534 D2 -0.06093 -0.00018 0.00000 0.00353 0.00383 -0.05709 D3 -0.14046 0.00030 0.00000 0.00141 0.00167 -0.13879 D4 2.99252 0.00051 0.00000 0.01910 0.01945 3.01197 D5 -2.57105 0.00056 0.00000 0.06886 0.06979 -2.50126 D6 2.94502 0.00048 0.00000 0.04067 0.04079 2.98581 D7 -0.13819 0.00004 0.00000 0.01949 0.01987 -0.11832 D8 0.57925 0.00035 0.00000 0.05096 0.05186 0.63111 D9 -0.18787 0.00027 0.00000 0.02276 0.02285 -0.16502 D10 3.01210 -0.00017 0.00000 0.00159 0.00194 3.01404 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.65448 0.00102 0.00000 0.02811 0.02856 -1.62591 D13 0.63869 0.00027 0.00000 0.01883 0.01922 0.65791 D14 -0.63869 -0.00027 0.00000 -0.01883 -0.01922 -0.65791 D15 0.84843 0.00075 0.00000 0.00928 0.00934 0.85777 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.65448 -0.00102 0.00000 -0.02811 -0.02856 1.62591 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.84843 -0.00075 0.00000 -0.00928 -0.00934 -0.85777 D20 2.57105 -0.00056 0.00000 -0.06886 -0.06979 2.50126 D21 -0.57925 -0.00035 0.00000 -0.05096 -0.05186 -0.63111 D22 0.13819 -0.00004 0.00000 -0.01949 -0.01987 0.11832 D23 -3.01210 0.00017 0.00000 -0.00159 -0.00194 -3.01404 D24 -2.94502 -0.00048 0.00000 -0.04067 -0.04079 -2.98581 D25 0.18787 -0.00027 0.00000 -0.02276 -0.02285 0.16502 D26 0.14046 -0.00030 0.00000 -0.00141 -0.00167 0.13879 D27 -3.08928 0.00039 0.00000 0.01416 0.01394 -3.07534 D28 -2.99252 -0.00051 0.00000 -0.01910 -0.01945 -3.01197 D29 0.06093 0.00018 0.00000 -0.00353 -0.00383 0.05709 D30 2.36356 -0.00162 0.00000 -0.06861 -0.06799 2.29558 D31 -0.78664 -0.00141 0.00000 -0.05092 -0.05021 -0.83685 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.19035 -0.00194 0.00000 -0.10758 -0.10675 2.08361 D34 -0.61771 -0.00077 0.00000 -0.04055 -0.03982 -0.65753 D35 0.61771 0.00077 0.00000 0.04055 0.03982 0.65753 D36 -0.33353 -0.00116 0.00000 -0.06703 -0.06693 -0.40045 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.19035 0.00194 0.00000 0.10758 0.10675 -2.08361 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.33353 0.00116 0.00000 0.06703 0.06693 0.40045 D41 -2.36356 0.00162 0.00000 0.06861 0.06799 -2.29558 D42 0.78664 0.00141 0.00000 0.05092 0.05021 0.83685 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.092540 0.001800 NO RMS Displacement 0.032911 0.001200 NO Predicted change in Energy=-9.667973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372775 0.116901 0.182657 2 6 0 0.711967 0.426357 1.471619 3 6 0 1.526465 1.461353 1.877177 4 6 0 1.018474 -2.713382 3.434338 5 6 0 1.832972 -1.678385 3.839897 6 6 0 2.172163 -1.368929 5.128858 7 1 0 -0.220931 -0.747532 -0.033740 8 1 0 0.305397 -0.210269 2.239292 9 1 0 2.239541 -1.041759 3.072224 10 1 0 1.910194 -2.015537 5.944182 11 1 0 2.765870 -0.504496 5.345256 12 1 0 0.634745 0.763509 -0.632666 13 1 0 1.630332 1.722096 2.910226 14 1 0 2.054271 2.057459 1.157448 15 1 0 0.490667 -3.309488 4.154068 16 1 0 0.914607 -2.974124 2.401290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368297 0.000000 3 C 2.451520 1.378079 0.000000 4 C 4.358997 3.715397 4.484553 0.000000 5 C 4.327889 3.360853 3.715397 1.378079 0.000000 6 C 5.469039 4.327889 4.358997 2.451520 1.368297 7 H 1.070775 2.124716 3.403553 4.174716 4.482194 8 H 2.083585 1.076993 2.101536 2.863946 2.655331 9 H 3.630000 2.655331 2.863946 2.101536 1.076993 10 H 6.332939 5.234732 5.364377 2.753446 2.132522 11 H 5.724112 4.482194 4.174716 3.403553 2.124716 12 H 1.073071 2.132522 2.753446 5.364377 5.234732 13 H 3.405544 2.142877 1.070497 4.508051 3.531093 14 H 2.746527 2.135645 1.073281 5.386839 4.604459 15 H 5.246536 4.604459 5.386839 1.073281 2.135645 16 H 3.843221 3.531093 4.508051 1.070497 2.142877 6 7 8 9 10 6 C 0.000000 7 H 5.724112 0.000000 8 H 3.630000 2.394232 0.000000 9 H 2.083585 3.973349 2.264082 0.000000 10 H 1.073071 6.471868 4.422734 3.050386 0.000000 11 H 1.070775 6.157405 3.973349 2.394232 1.836883 12 H 6.332939 1.836883 3.050386 4.422734 7.252916 13 H 3.843221 4.265345 2.437137 2.834832 4.822148 14 H 5.246536 3.803085 3.061297 3.647718 6.286723 15 H 2.746527 4.960617 3.647718 3.061297 2.625618 16 H 3.405544 3.489488 2.834832 2.437137 3.802915 11 12 13 14 15 11 H 0.000000 12 H 6.471868 0.000000 13 H 3.489488 3.802915 0.000000 14 H 4.960617 2.625618 1.834237 0.000000 15 H 3.803085 6.286723 5.306864 6.342611 0.000000 16 H 4.265345 4.822148 4.777631 5.306864 1.834237 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899694 0.742915 -2.473100 2 6 0 -0.560502 1.052371 -1.184139 3 6 0 0.253996 2.087367 -0.778581 4 6 0 -0.253996 -2.087367 0.778581 5 6 0 0.560502 -1.052371 1.184139 6 6 0 0.899694 -0.742915 2.473100 7 1 0 -1.493400 -0.121518 -2.689498 8 1 0 -0.967072 0.415745 -0.416466 9 1 0 0.967072 -0.415745 0.416466 10 1 0 0.637725 -1.389523 3.288424 11 1 0 1.493400 0.121518 2.689498 12 1 0 -0.637725 1.389523 -3.288424 13 1 0 0.357862 2.348110 0.254468 14 1 0 0.781802 2.683474 -1.498310 15 1 0 -0.781802 -2.683474 1.498310 16 1 0 -0.357862 -2.348110 -0.254468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3072512 1.4150095 1.1398740 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.5332875751 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.467914973 A.U. after 11 cycles Convg = 0.5028D-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 0.000387495 0.002102861 0.004019140 2 6 -0.004847330 -0.001413542 0.000291549 3 6 -0.000101844 -0.003433202 -0.000178065 4 6 0.000101844 0.003433202 0.000178065 5 6 0.004847330 0.001413542 -0.000291549 6 6 -0.000387495 -0.002102861 -0.004019140 7 1 -0.000324626 0.000185334 -0.001203197 8 1 -0.000779468 0.000223572 0.000196412 9 1 0.000779468 -0.000223572 -0.000196412 10 1 -0.001590987 0.002051979 0.001149398 11 1 0.000324626 -0.000185334 0.001203197 12 1 0.001590987 -0.002051979 -0.001149398 13 1 -0.000236620 -0.000491291 0.000313830 14 1 0.000921418 0.000190660 0.000970058 15 1 -0.000921418 -0.000190660 -0.000970058 16 1 0.000236620 0.000491291 -0.000313830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847330 RMS 0.001716380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004533512 RMS 0.000805945 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 31 32 33 34 35 36 37 Eigenvalues --- -0.00055 0.00311 0.00389 0.00754 0.01230 Eigenvalues --- 0.01254 0.01776 0.01857 0.01986 0.02332 Eigenvalues --- 0.02353 0.02394 0.02671 0.02957 0.03781 Eigenvalues --- 0.08106 0.09447 0.11474 0.13511 0.13588 Eigenvalues --- 0.14767 0.14981 0.15827 0.15999 0.16076 Eigenvalues --- 0.16172 0.17710 0.19863 0.34284 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34473 Eigenvalues --- 0.34599 0.34635 0.38563 0.44895 0.48284 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00496 -0.00068 0.00103 -0.00447 -0.00854 R6 R7 R8 R9 R10 1 0.56980 0.00011 -0.00035 -0.00447 -0.00035 R11 R12 R13 R14 R15 1 0.00011 0.00496 -0.00854 0.00103 -0.00068 R16 A1 A2 A3 A4 1 -0.43230 0.01073 -0.01089 0.00178 -0.00315 A5 A6 A7 A8 A9 1 0.00249 0.00065 -0.07326 -0.00609 0.00385 A10 A11 A12 A13 A14 1 0.08086 -0.06027 0.00275 -0.07326 -0.06027 A15 A16 A17 A18 A19 1 0.08086 0.00385 -0.00609 0.00275 -0.00315 A20 A21 A22 A23 A24 1 0.00065 0.00249 -0.01089 0.01073 0.00178 A25 A26 A27 A28 A29 1 0.11472 -0.05230 -0.00521 0.11472 -0.00521 A30 D1 D2 D3 D4 1 -0.05230 0.03688 0.03976 0.06388 0.06676 D5 D6 D7 D8 D9 1 0.15793 0.09664 0.08007 0.15504 0.09374 D10 D11 D12 D13 D14 1 0.07718 0.00000 -0.03776 0.04315 -0.04315 D15 D16 D17 D18 D19 1 -0.08091 0.00000 0.03776 0.00000 0.08091 D20 D21 D22 D23 D24 1 -0.15793 -0.15504 -0.08007 -0.07718 -0.09664 D25 D26 D27 D28 D29 1 -0.09374 -0.06388 -0.03688 -0.06676 -0.03976 D30 D31 D32 D33 D34 1 -0.05822 -0.05534 0.00000 -0.25425 -0.06339 D35 D36 D37 D38 D39 1 0.06339 -0.19086 0.00000 0.25425 0.00000 D40 D41 D42 1 0.19086 0.05822 0.05534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02915 0.00496 -0.00050 -0.00055 2 R2 0.00050 -0.00068 -0.00573 0.00311 3 R3 0.00015 0.00103 0.00000 0.00389 4 R4 -0.04276 -0.00447 0.00000 0.00754 5 R5 -0.00088 -0.00854 0.00000 0.01230 6 R6 0.68860 0.56980 -0.00115 0.01254 7 R7 -0.00320 0.00011 0.00000 0.01776 8 R8 -0.00254 -0.00035 0.00019 0.01857 9 R9 -0.04276 -0.00447 0.00000 0.01986 10 R10 -0.00254 -0.00035 0.00000 0.02332 11 R11 -0.00320 0.00011 0.00000 0.02353 12 R12 0.02915 0.00496 0.00016 0.02394 13 R13 -0.00088 -0.00854 -0.00040 0.02671 14 R14 0.00015 0.00103 0.00008 0.02957 15 R15 0.00050 -0.00068 -0.00263 0.03781 16 R16 -0.54100 -0.43230 0.00000 0.08106 17 A1 0.03548 0.01073 0.00187 0.09447 18 A2 -0.03977 -0.01089 0.00000 0.11474 19 A3 0.00175 0.00178 0.00054 0.13511 20 A4 0.02472 -0.00315 0.00000 0.13588 21 A5 -0.01657 0.00249 -0.00214 0.14767 22 A6 -0.00812 0.00065 0.00000 0.14981 23 A7 -0.11955 -0.07326 0.00019 0.15827 24 A8 -0.05446 -0.00609 0.00000 0.15999 25 A9 0.06028 0.00385 -0.00019 0.16076 26 A10 0.04015 0.08086 0.00000 0.16172 27 A11 -0.02075 -0.06027 0.00000 0.17710 28 A12 -0.00341 0.00275 -0.00045 0.19863 29 A13 -0.11955 -0.07326 0.00036 0.34284 30 A14 -0.02075 -0.06027 0.00020 0.34431 31 A15 0.04015 0.08086 0.00000 0.34435 32 A16 0.06028 0.00385 0.00000 0.34435 33 A17 -0.05446 -0.00609 0.00000 0.34440 34 A18 -0.00341 0.00275 0.00000 0.34440 35 A19 0.02472 -0.00315 -0.00037 0.34473 36 A20 -0.00812 0.00065 0.00000 0.34599 37 A21 -0.01657 0.00249 0.00025 0.34635 38 A22 -0.03977 -0.01089 0.00003 0.38563 39 A23 0.03548 0.01073 -0.00226 0.44895 40 A24 0.00175 0.00178 0.00123 0.48284 41 A25 0.11163 0.11472 0.00000 0.49094 42 A26 -0.08078 -0.05230 0.00000 0.49094 43 A27 0.07484 -0.00521 0.000001000.00000 44 A28 0.11163 0.11472 0.000001000.00000 45 A29 0.07484 -0.00521 0.000001000.00000 46 A30 -0.08078 -0.05230 0.000001000.00000 47 D1 0.03903 0.03688 0.000001000.00000 48 D2 0.03519 0.03976 0.000001000.00000 49 D3 -0.00300 0.06388 0.000001000.00000 50 D4 -0.00684 0.06676 0.000001000.00000 51 D5 0.04535 0.15793 0.000001000.00000 52 D6 0.06395 0.09664 0.000001000.00000 53 D7 -0.01366 0.08007 0.000001000.00000 54 D8 0.04918 0.15504 0.000001000.00000 55 D9 0.06778 0.09374 0.000001000.00000 56 D10 -0.00983 0.07718 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03148 -0.03776 0.000001000.00000 59 D13 0.00881 0.04315 0.000001000.00000 60 D14 -0.00881 -0.04315 0.000001000.00000 61 D15 -0.04029 -0.08091 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03148 0.03776 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04029 0.08091 0.000001000.00000 66 D20 -0.04535 -0.15793 0.000001000.00000 67 D21 -0.04918 -0.15504 0.000001000.00000 68 D22 0.01366 -0.08007 0.000001000.00000 69 D23 0.00983 -0.07718 0.000001000.00000 70 D24 -0.06395 -0.09664 0.000001000.00000 71 D25 -0.06778 -0.09374 0.000001000.00000 72 D26 0.00300 -0.06388 0.000001000.00000 73 D27 -0.03903 -0.03688 0.000001000.00000 74 D28 0.00684 -0.06676 0.000001000.00000 75 D29 -0.03519 -0.03976 0.000001000.00000 76 D30 0.12490 -0.05822 0.000001000.00000 77 D31 0.12106 -0.05534 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.06219 -0.25425 0.000001000.00000 80 D34 0.09251 -0.06339 0.000001000.00000 81 D35 -0.09251 0.06339 0.000001000.00000 82 D36 -0.03033 -0.19086 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.06219 0.25425 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03033 0.19086 0.000001000.00000 87 D41 -0.12490 0.05822 0.000001000.00000 88 D42 -0.12106 0.05534 0.000001000.00000 RFO step: Lambda0=2.918931793D-04 Lambda=-4.59080081D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03427630 RMS(Int)= 0.00102215 Iteration 2 RMS(Cart)= 0.00092374 RMS(Int)= 0.00046135 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00046135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58571 -0.00088 0.00000 0.00233 0.00214 2.58785 R2 2.02347 0.00027 0.00000 0.00000 0.00000 2.02347 R3 2.02781 0.00003 0.00000 -0.00080 -0.00080 2.02702 R4 2.60419 0.00144 0.00000 0.00054 0.00077 2.60496 R5 2.03522 0.00030 0.00000 -0.00009 -0.00009 2.03513 R6 8.47458 -0.00453 0.00000 -0.00894 -0.00907 8.46551 R7 2.02295 0.00016 0.00000 0.00026 0.00026 2.02321 R8 2.02821 -0.00009 0.00000 0.00003 0.00003 2.02824 R9 2.60419 0.00144 0.00000 0.00054 0.00077 2.60496 R10 2.02821 -0.00009 0.00000 0.00003 0.00003 2.02824 R11 2.02295 0.00016 0.00000 0.00026 0.00026 2.02321 R12 2.58571 -0.00088 0.00000 0.00233 0.00214 2.58785 R13 2.03522 0.00030 0.00000 -0.00009 -0.00009 2.03513 R14 2.02781 0.00003 0.00000 -0.00080 -0.00080 2.02702 R15 2.02347 0.00027 0.00000 0.00000 0.00000 2.02347 R16 10.33499 -0.00118 0.00000 -0.08045 -0.08037 10.25462 A1 2.10645 0.00053 0.00000 0.00680 0.00594 2.11239 A2 2.11642 0.00030 0.00000 -0.00626 -0.00486 2.11156 A3 2.05813 -0.00080 0.00000 -0.00027 -0.00081 2.05732 A4 2.20632 0.00030 0.00000 -0.00140 -0.00173 2.20459 A5 2.03107 -0.00026 0.00000 0.00192 0.00206 2.03314 A6 2.04576 -0.00004 0.00000 -0.00058 -0.00042 2.04533 A7 0.84475 0.00044 0.00000 0.00250 0.00339 0.84814 A8 2.12266 -0.00047 0.00000 0.00071 0.00065 2.12332 A9 2.10649 0.00022 0.00000 -0.00011 0.00002 2.10651 A10 1.47330 -0.00057 0.00000 0.01993 0.02000 1.49329 A11 2.50746 -0.00009 0.00000 -0.04404 -0.04454 2.46292 A12 2.05345 0.00025 0.00000 -0.00022 -0.00036 2.05310 A13 0.84475 0.00044 0.00000 0.00250 0.00339 0.84814 A14 2.50746 -0.00009 0.00000 -0.04404 -0.04454 2.46292 A15 1.47330 -0.00057 0.00000 0.01993 0.02000 1.49329 A16 2.10649 0.00022 0.00000 -0.00011 0.00002 2.10651 A17 2.12266 -0.00047 0.00000 0.00071 0.00065 2.12332 A18 2.05345 0.00025 0.00000 -0.00022 -0.00036 2.05310 A19 2.20632 0.00030 0.00000 -0.00140 -0.00173 2.20459 A20 2.04576 -0.00004 0.00000 -0.00058 -0.00042 2.04533 A21 2.03107 -0.00026 0.00000 0.00192 0.00206 2.03314 A22 2.11642 0.00030 0.00000 -0.00626 -0.00486 2.11156 A23 2.10645 0.00053 0.00000 0.00680 0.00594 2.11239 A24 2.05813 -0.00080 0.00000 -0.00027 -0.00081 2.05732 A25 0.51136 -0.00035 0.00000 0.02002 0.02068 0.53205 A26 1.71719 0.00116 0.00000 0.01276 0.01293 1.73012 A27 2.45050 -0.00064 0.00000 -0.02916 -0.03022 2.42029 A28 0.51136 -0.00035 0.00000 0.02002 0.02068 0.53205 A29 2.45050 -0.00064 0.00000 -0.02916 -0.03022 2.42029 A30 1.71719 0.00116 0.00000 0.01276 0.01293 1.73012 D1 3.07534 0.00009 0.00000 0.00549 0.00557 3.08091 D2 -0.05709 0.00002 0.00000 0.01362 0.01378 -0.04332 D3 -0.13879 0.00049 0.00000 0.00983 0.01026 -0.12853 D4 3.01197 0.00042 0.00000 0.01796 0.01846 3.03043 D5 -2.50126 0.00034 0.00000 0.06535 0.06614 -2.43512 D6 2.98581 -0.00004 0.00000 0.01876 0.01890 3.00470 D7 -0.11832 0.00005 0.00000 0.00626 0.00647 -0.11185 D8 0.63111 0.00041 0.00000 0.05717 0.05790 0.68900 D9 -0.16502 0.00003 0.00000 0.01058 0.01066 -0.15436 D10 3.01404 0.00012 0.00000 -0.00192 -0.00177 3.01227 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.62591 0.00112 0.00000 0.04578 0.04585 -1.58007 D13 0.65791 0.00055 0.00000 0.03340 0.03356 0.69146 D14 -0.65791 -0.00055 0.00000 -0.03340 -0.03356 -0.69146 D15 0.85777 0.00057 0.00000 0.01238 0.01229 0.87006 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.62591 -0.00112 0.00000 -0.04578 -0.04585 1.58007 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.85777 -0.00057 0.00000 -0.01238 -0.01229 -0.87006 D20 2.50126 -0.00034 0.00000 -0.06535 -0.06614 2.43512 D21 -0.63111 -0.00041 0.00000 -0.05717 -0.05790 -0.68900 D22 0.11832 -0.00005 0.00000 -0.00626 -0.00647 0.11185 D23 -3.01404 -0.00012 0.00000 0.00192 0.00177 -3.01227 D24 -2.98581 0.00004 0.00000 -0.01876 -0.01890 -3.00470 D25 0.16502 -0.00003 0.00000 -0.01058 -0.01066 0.15436 D26 0.13879 -0.00049 0.00000 -0.00983 -0.01026 0.12853 D27 -3.07534 -0.00009 0.00000 -0.00549 -0.00557 -3.08091 D28 -3.01197 -0.00042 0.00000 -0.01796 -0.01846 -3.03043 D29 0.05709 -0.00002 0.00000 -0.01362 -0.01378 0.04332 D30 2.29558 -0.00120 0.00000 -0.06885 -0.06862 2.22695 D31 -0.83685 -0.00127 0.00000 -0.06072 -0.06042 -0.89727 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.08361 -0.00183 0.00000 -0.10765 -0.10666 1.97694 D34 -0.65753 -0.00089 0.00000 -0.05640 -0.05570 -0.71323 D35 0.65753 0.00089 0.00000 0.05640 0.05570 0.71323 D36 -0.40045 -0.00093 0.00000 -0.05126 -0.05096 -0.45142 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.08361 0.00183 0.00000 0.10765 0.10666 -1.97694 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.40045 0.00093 0.00000 0.05126 0.05096 0.45142 D41 -2.29558 0.00120 0.00000 0.06885 0.06862 -2.22695 D42 0.83685 0.00127 0.00000 0.06072 0.06042 0.89727 Item Value Threshold Converged? Maximum Force 0.004534 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.107036 0.001800 NO RMS Displacement 0.034788 0.001200 NO Predicted change in Energy=-1.266636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373137 0.104771 0.202412 2 6 0 0.684382 0.439729 1.493251 3 6 0 1.512948 1.466268 1.893145 4 6 0 1.031991 -2.718296 3.418371 5 6 0 1.860557 -1.691757 3.818265 6 6 0 2.171802 -1.356799 5.109104 7 1 0 -0.238934 -0.746578 -0.014689 8 1 0 0.248756 -0.170584 2.266269 9 1 0 2.296182 -1.081444 3.045247 10 1 0 1.861636 -1.973880 5.929828 11 1 0 2.783872 -0.505450 5.326205 12 1 0 0.683302 0.721851 -0.618313 13 1 0 1.609136 1.741916 2.923206 14 1 0 2.069392 2.033820 1.171880 15 1 0 0.475547 -3.285849 4.139636 16 1 0 0.935803 -2.993945 2.388310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369429 0.000000 3 C 2.451820 1.378484 0.000000 4 C 4.329687 3.714840 4.479755 0.000000 5 C 4.302827 3.366349 3.714840 1.378484 0.000000 6 C 5.426510 4.302827 4.329687 2.451820 1.369429 7 H 1.070775 2.129253 3.406700 4.157983 4.471326 8 H 2.085857 1.076944 2.101591 2.903727 2.705653 9 H 3.631380 2.705653 2.903727 2.101591 1.076944 10 H 6.272138 5.186005 5.315168 2.747706 2.130328 11 H 5.695373 4.471326 4.157983 3.406700 2.129253 12 H 1.072651 2.130328 2.747706 5.315168 5.186005 13 H 3.407442 2.143743 1.070635 4.524575 3.557310 14 H 2.745611 2.136038 1.073299 5.357754 4.574592 15 H 5.196973 4.574592 5.357754 1.073299 2.136038 16 H 3.833638 3.557310 4.524575 1.070635 2.143743 6 7 8 9 10 6 C 0.000000 7 H 5.695373 0.000000 8 H 3.631380 2.402578 0.000000 9 H 2.085857 3.987751 2.372430 0.000000 10 H 1.072651 6.423079 4.390321 3.050587 0.000000 11 H 1.070775 6.141714 3.987751 2.402578 1.836073 12 H 6.272138 1.836073 3.050587 4.390321 7.178690 13 H 3.833638 4.270737 2.437182 2.908314 4.786510 14 H 5.196973 3.803541 3.061340 3.642226 6.224379 15 H 2.745611 4.921056 3.642226 3.061340 2.616733 16 H 3.407442 3.493575 2.908314 2.437182 3.800007 11 12 13 14 15 11 H 0.000000 12 H 6.423079 0.000000 13 H 3.493575 3.800007 0.000000 14 H 4.921056 2.616733 1.834172 0.000000 15 H 3.803541 6.224379 5.295578 6.296570 0.000000 16 H 4.270737 4.786510 4.813301 5.295578 1.834172 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899332 0.730785 -2.453346 2 6 0 -0.588088 1.065743 -1.162507 3 6 0 0.240478 2.092282 -0.762613 4 6 0 -0.240478 -2.092282 0.762613 5 6 0 0.588088 -1.065743 1.162507 6 6 0 0.899332 -0.730785 2.453346 7 1 0 -1.511403 -0.120564 -2.670447 8 1 0 -1.023713 0.455430 -0.389489 9 1 0 1.023713 -0.455430 0.389489 10 1 0 0.589167 -1.347866 3.274070 11 1 0 1.511403 0.120564 2.670447 12 1 0 -0.589167 1.347866 -3.274070 13 1 0 0.336666 2.367930 0.267448 14 1 0 0.796922 2.659834 -1.483878 15 1 0 -0.796922 -2.659834 1.483878 16 1 0 -0.336666 -2.367930 -0.267448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2392317 1.4299298 1.1506498 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.6035031314 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.469220997 A.U. after 11 cycles Convg = 0.4598D-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 0.000996781 0.002324342 0.004987856 2 6 -0.004373340 -0.001670986 0.000293035 3 6 0.000367746 -0.004221918 -0.000226944 4 6 -0.000367746 0.004221918 0.000226944 5 6 0.004373340 0.001670986 -0.000293035 6 6 -0.000996781 -0.002324342 -0.004987856 7 1 -0.000207372 0.000121064 -0.000664670 8 1 -0.000648455 0.000233888 0.000166678 9 1 0.000648455 -0.000233888 -0.000166678 10 1 -0.001282365 0.001835298 0.001494489 11 1 0.000207372 -0.000121064 0.000664670 12 1 0.001282365 -0.001835298 -0.001494489 13 1 -0.000603799 -0.000386904 0.000143186 14 1 0.000687691 0.000362447 0.000921018 15 1 -0.000687691 -0.000362447 -0.000921018 16 1 0.000603799 0.000386904 -0.000143186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987856 RMS 0.001843077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004718784 RMS 0.000797822 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 30 31 32 33 36 37 38 Eigenvalues --- -0.00055 0.00020 0.00390 0.00802 0.01149 Eigenvalues --- 0.01330 0.01789 0.01895 0.02132 0.02353 Eigenvalues --- 0.02409 0.02479 0.02639 0.03052 0.03798 Eigenvalues --- 0.07947 0.09466 0.10983 0.13030 0.13206 Eigenvalues --- 0.14606 0.14704 0.15652 0.15969 0.16000 Eigenvalues --- 0.16061 0.17493 0.19870 0.34284 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34472 Eigenvalues --- 0.34599 0.34633 0.38557 0.44826 0.48232 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00473 -0.00045 0.00149 -0.00468 -0.00688 R6 R7 R8 R9 R10 1 0.73212 0.00026 -0.00038 -0.00468 -0.00038 R11 R12 R13 R14 R15 1 0.00026 0.00473 -0.00688 0.00149 -0.00045 R16 A1 A2 A3 A4 1 -0.28906 0.00992 -0.01015 0.00197 -0.00179 A5 A6 A7 A8 A9 1 0.00273 -0.00089 -0.06837 -0.00794 0.00345 A10 A11 A12 A13 A14 1 0.05808 -0.03089 0.00485 -0.06837 -0.03089 A15 A16 A17 A18 A19 1 0.05808 0.00345 -0.00794 0.00485 -0.00179 A20 A21 A22 A23 A24 1 -0.00089 0.00273 -0.01015 0.00992 0.00197 A25 A26 A27 A28 A29 1 0.11612 -0.06207 -0.00042 0.11612 -0.00042 A30 D1 D2 D3 D4 1 -0.06207 0.04274 0.03950 0.07378 0.07055 D5 D6 D7 D8 D9 1 0.12671 0.10166 0.08413 0.13000 0.10495 D10 D11 D12 D13 D14 1 0.08741 0.00000 -0.05145 0.01878 -0.01878 D15 D16 D17 D18 D19 1 -0.07023 0.00000 0.05145 0.00000 0.07023 D20 D21 D22 D23 D24 1 -0.12671 -0.13000 -0.08413 -0.08741 -0.10166 D25 D26 D27 D28 D29 1 -0.10495 -0.07378 -0.04274 -0.07055 -0.03950 D30 D31 D32 D33 D34 1 -0.00728 -0.01051 0.00000 -0.20128 -0.02391 D35 D36 D37 D38 D39 1 0.02391 -0.17736 0.00000 0.20128 0.00000 D40 D41 D42 1 0.17736 0.00728 0.01051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03077 0.00473 -0.00195 -0.00055 2 R2 0.00048 -0.00045 -0.00577 0.00020 3 R3 0.00011 0.00149 0.00000 0.00390 4 R4 -0.04218 -0.00468 0.00000 0.00802 5 R5 -0.00090 -0.00688 0.00037 0.01149 6 R6 0.68845 0.73212 0.00000 0.01330 7 R7 -0.00320 0.00026 0.00044 0.01789 8 R8 -0.00255 -0.00038 0.00000 0.01895 9 R9 -0.04218 -0.00468 0.00000 0.02132 10 R10 -0.00255 -0.00038 0.00000 0.02353 11 R11 -0.00320 0.00026 0.00006 0.02409 12 R12 0.03077 0.00473 0.00000 0.02479 13 R13 -0.00090 -0.00688 0.00005 0.02639 14 R14 0.00011 0.00149 0.00014 0.03052 15 R15 0.00048 -0.00045 0.00193 0.03798 16 R16 -0.54290 -0.28906 0.00000 0.07947 17 A1 0.03458 0.00992 0.00191 0.09466 18 A2 -0.03869 -0.01015 0.00000 0.10983 19 A3 0.00159 0.00197 0.00092 0.13030 20 A4 0.02253 -0.00179 0.00000 0.13206 21 A5 -0.01522 0.00273 -0.00188 0.14606 22 A6 -0.00726 -0.00089 0.00000 0.14704 23 A7 -0.11872 -0.06837 -0.00064 0.15652 24 A8 -0.05240 -0.00794 0.00000 0.15969 25 A9 0.05576 0.00345 0.00000 0.16000 26 A10 0.04032 0.05808 -0.00027 0.16061 27 A11 -0.02056 -0.03089 0.00000 0.17493 28 A12 -0.00174 0.00485 -0.00059 0.19870 29 A13 -0.11872 -0.06837 0.00009 0.34284 30 A14 -0.02056 -0.03089 0.00015 0.34430 31 A15 0.04032 0.05808 0.00000 0.34435 32 A16 0.05576 0.00345 0.00000 0.34435 33 A17 -0.05240 -0.00794 0.00000 0.34440 34 A18 -0.00174 0.00485 0.00000 0.34440 35 A19 0.02253 -0.00179 -0.00030 0.34472 36 A20 -0.00726 -0.00089 0.00000 0.34599 37 A21 -0.01522 0.00273 0.00011 0.34633 38 A22 -0.03869 -0.01015 0.00043 0.38557 39 A23 0.03458 0.00992 -0.00239 0.44826 40 A24 0.00159 0.00197 0.00014 0.48232 41 A25 0.10891 0.11612 0.00000 0.49094 42 A26 -0.07859 -0.06207 0.00000 0.49094 43 A27 0.07079 -0.00042 0.000001000.00000 44 A28 0.10891 0.11612 0.000001000.00000 45 A29 0.07079 -0.00042 0.000001000.00000 46 A30 -0.07859 -0.06207 0.000001000.00000 47 D1 0.04043 0.04274 0.000001000.00000 48 D2 0.03768 0.03950 0.000001000.00000 49 D3 -0.00414 0.07378 0.000001000.00000 50 D4 -0.00689 0.07055 0.000001000.00000 51 D5 0.05044 0.12671 0.000001000.00000 52 D6 0.06671 0.10166 0.000001000.00000 53 D7 -0.01187 0.08413 0.000001000.00000 54 D8 0.05314 0.13000 0.000001000.00000 55 D9 0.06941 0.10495 0.000001000.00000 56 D10 -0.00917 0.08741 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02798 -0.05145 0.000001000.00000 59 D13 0.01216 0.01878 0.000001000.00000 60 D14 -0.01216 -0.01878 0.000001000.00000 61 D15 -0.04014 -0.07023 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02798 0.05145 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04014 0.07023 0.000001000.00000 66 D20 -0.05044 -0.12671 0.000001000.00000 67 D21 -0.05314 -0.13000 0.000001000.00000 68 D22 0.01187 -0.08413 0.000001000.00000 69 D23 0.00917 -0.08741 0.000001000.00000 70 D24 -0.06671 -0.10166 0.000001000.00000 71 D25 -0.06941 -0.10495 0.000001000.00000 72 D26 0.00414 -0.07378 0.000001000.00000 73 D27 -0.04043 -0.04274 0.000001000.00000 74 D28 0.00689 -0.07055 0.000001000.00000 75 D29 -0.03768 -0.03950 0.000001000.00000 76 D30 0.12511 -0.00728 0.000001000.00000 77 D31 0.12236 -0.01051 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05891 -0.20128 0.000001000.00000 80 D34 0.09277 -0.02391 0.000001000.00000 81 D35 -0.09277 0.02391 0.000001000.00000 82 D36 -0.03386 -0.17736 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05891 0.20128 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03386 0.17736 0.000001000.00000 87 D41 -0.12511 0.00728 0.000001000.00000 88 D42 -0.12236 0.01051 0.000001000.00000 RFO step: Lambda0=1.689442100D-03 Lambda=-5.76368305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.03885678 RMS(Int)= 0.00091478 Iteration 2 RMS(Cart)= 0.00080046 RMS(Int)= 0.00047575 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00047575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58785 -0.00122 0.00000 0.00031 0.00024 2.58809 R2 2.02347 0.00016 0.00000 -0.00019 -0.00019 2.02328 R3 2.02702 0.00046 0.00000 0.00128 0.00128 2.02829 R4 2.60496 0.00094 0.00000 -0.00069 -0.00040 2.60455 R5 2.03513 0.00025 0.00000 -0.00093 -0.00093 2.03420 R6 8.46551 -0.00472 0.00000 0.04591 0.04589 8.51140 R7 2.02321 -0.00002 0.00000 -0.00035 -0.00035 2.02286 R8 2.02824 -0.00007 0.00000 -0.00002 -0.00002 2.02822 R9 2.60496 0.00094 0.00000 -0.00069 -0.00040 2.60455 R10 2.02824 -0.00007 0.00000 -0.00002 -0.00002 2.02822 R11 2.02321 -0.00002 0.00000 -0.00035 -0.00035 2.02286 R12 2.58785 -0.00122 0.00000 0.00031 0.00024 2.58809 R13 2.03513 0.00025 0.00000 -0.00093 -0.00093 2.03420 R14 2.02702 0.00046 0.00000 0.00128 0.00128 2.02829 R15 2.02347 0.00016 0.00000 -0.00019 -0.00019 2.02328 R16 10.25462 -0.00219 0.00000 -0.13491 -0.13500 10.11962 A1 2.11239 0.00007 0.00000 0.00603 0.00520 2.11760 A2 2.11156 0.00060 0.00000 -0.00403 -0.00256 2.10900 A3 2.05732 -0.00065 0.00000 -0.00129 -0.00199 2.05532 A4 2.20459 0.00015 0.00000 -0.00090 -0.00128 2.20331 A5 2.03314 -0.00013 0.00000 0.00122 0.00139 2.03453 A6 2.04533 -0.00002 0.00000 -0.00040 -0.00020 2.04513 A7 0.84814 0.00036 0.00000 -0.00740 -0.00658 0.84157 A8 2.12332 -0.00061 0.00000 -0.00093 -0.00075 2.12257 A9 2.10651 0.00040 0.00000 0.00025 -0.00022 2.10629 A10 1.49329 -0.00056 0.00000 0.02510 0.02518 1.51847 A11 2.46292 0.00011 0.00000 -0.03862 -0.03891 2.42402 A12 2.05310 0.00020 0.00000 0.00088 0.00112 2.05422 A13 0.84814 0.00036 0.00000 -0.00740 -0.00658 0.84157 A14 2.46292 0.00011 0.00000 -0.03862 -0.03891 2.42402 A15 1.49329 -0.00056 0.00000 0.02510 0.02518 1.51847 A16 2.10651 0.00040 0.00000 0.00025 -0.00022 2.10629 A17 2.12332 -0.00061 0.00000 -0.00093 -0.00075 2.12257 A18 2.05310 0.00020 0.00000 0.00088 0.00112 2.05422 A19 2.20459 0.00015 0.00000 -0.00090 -0.00128 2.20331 A20 2.04533 -0.00002 0.00000 -0.00040 -0.00020 2.04513 A21 2.03314 -0.00013 0.00000 0.00122 0.00139 2.03453 A22 2.11156 0.00060 0.00000 -0.00403 -0.00256 2.10900 A23 2.11239 0.00007 0.00000 0.00603 0.00520 2.11760 A24 2.05732 -0.00065 0.00000 -0.00129 -0.00199 2.05532 A25 0.53205 -0.00032 0.00000 0.02861 0.02897 0.56101 A26 1.73012 0.00067 0.00000 0.00194 0.00195 1.73207 A27 2.42029 -0.00030 0.00000 -0.02318 -0.02445 2.39584 A28 0.53205 -0.00032 0.00000 0.02861 0.02897 0.56101 A29 2.42029 -0.00030 0.00000 -0.02318 -0.02445 2.39584 A30 1.73012 0.00067 0.00000 0.00194 0.00195 1.73207 D1 3.08091 0.00010 0.00000 0.00203 0.00210 3.08302 D2 -0.04332 -0.00002 0.00000 0.00746 0.00757 -0.03574 D3 -0.12853 0.00046 0.00000 0.01446 0.01481 -0.11372 D4 3.03043 0.00034 0.00000 0.01989 0.02028 3.05070 D5 -2.43512 0.00021 0.00000 0.06552 0.06621 -2.36891 D6 3.00470 -0.00026 0.00000 0.02335 0.02339 3.02809 D7 -0.11185 0.00009 0.00000 0.01396 0.01430 -0.09755 D8 0.68900 0.00033 0.00000 0.06007 0.06072 0.74973 D9 -0.15436 -0.00014 0.00000 0.01790 0.01790 -0.13646 D10 3.01227 0.00021 0.00000 0.00851 0.00881 3.02108 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.58007 0.00109 0.00000 0.02572 0.02616 -1.55391 D13 0.69146 0.00069 0.00000 0.02994 0.03016 0.72163 D14 -0.69146 -0.00069 0.00000 -0.02994 -0.03016 -0.72163 D15 0.87006 0.00040 0.00000 -0.00422 -0.00401 0.86605 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.58007 -0.00109 0.00000 -0.02572 -0.02616 1.55391 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.87006 -0.00040 0.00000 0.00422 0.00401 -0.86605 D20 2.43512 -0.00021 0.00000 -0.06552 -0.06621 2.36891 D21 -0.68900 -0.00033 0.00000 -0.06007 -0.06072 -0.74973 D22 0.11185 -0.00009 0.00000 -0.01396 -0.01430 0.09755 D23 -3.01227 -0.00021 0.00000 -0.00851 -0.00881 -3.02108 D24 -3.00470 0.00026 0.00000 -0.02335 -0.02339 -3.02809 D25 0.15436 0.00014 0.00000 -0.01790 -0.01790 0.13646 D26 0.12853 -0.00046 0.00000 -0.01446 -0.01481 0.11372 D27 -3.08091 -0.00010 0.00000 -0.00203 -0.00210 -3.08302 D28 -3.03043 -0.00034 0.00000 -0.01989 -0.02028 -3.05070 D29 0.04332 0.00002 0.00000 -0.00746 -0.00757 0.03574 D30 2.22695 -0.00100 0.00000 -0.05226 -0.05183 2.17512 D31 -0.89727 -0.00112 0.00000 -0.04683 -0.04636 -0.94364 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.97694 -0.00175 0.00000 -0.09927 -0.09831 1.87864 D34 -0.71323 -0.00089 0.00000 -0.03807 -0.03744 -0.75068 D35 0.71323 0.00089 0.00000 0.03807 0.03744 0.75068 D36 -0.45142 -0.00086 0.00000 -0.06121 -0.06086 -0.51228 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.97694 0.00175 0.00000 0.09927 0.09831 -1.87864 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.45142 0.00086 0.00000 0.06121 0.06086 0.51228 D41 -2.22695 0.00100 0.00000 0.05226 0.05183 -2.17512 D42 0.89727 0.00112 0.00000 0.04683 0.04636 0.94364 Item Value Threshold Converged? Maximum Force 0.004719 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.098466 0.001800 NO RMS Displacement 0.039099 0.001200 NO Predicted change in Energy=-9.457087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380145 0.090832 0.235203 2 6 0 0.665899 0.461383 1.522340 3 6 0 1.503130 1.485858 1.908508 4 6 0 1.041809 -2.737886 3.403008 5 6 0 1.879039 -1.713411 3.789176 6 6 0 2.164794 -1.342860 5.076313 7 1 0 -0.242664 -0.754155 0.024380 8 1 0 0.205611 -0.118479 2.303781 9 1 0 2.339327 -1.133550 3.007735 10 1 0 1.810755 -1.922706 5.907255 11 1 0 2.787602 -0.497874 5.287136 12 1 0 0.734183 0.670677 -0.595739 13 1 0 1.595301 1.778914 2.933927 14 1 0 2.076603 2.028152 1.181191 15 1 0 0.468336 -3.280180 4.130325 16 1 0 0.949638 -3.030943 2.377589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369557 0.000000 3 C 2.450947 1.378271 0.000000 4 C 4.298190 3.730086 4.504038 0.000000 5 C 4.258251 3.367489 3.730086 1.378271 0.000000 6 C 5.355072 4.258251 4.298190 2.450947 1.369557 7 H 1.070672 2.132347 3.408136 4.123129 4.426679 8 H 2.086454 1.076454 2.100879 2.961220 2.747830 9 H 3.608939 2.747830 2.961220 2.100879 1.076454 10 H 6.186530 5.120747 5.263356 2.743547 2.129490 11 H 5.627118 4.426679 4.123129 3.408136 2.132347 12 H 1.073326 2.129490 2.743547 5.263356 5.120747 13 H 3.407248 2.142955 1.070450 4.574700 3.606701 14 H 2.743369 2.135704 1.073286 5.359327 4.565075 15 H 5.152036 4.565075 5.359327 1.073286 2.135704 16 H 3.828788 3.606701 4.574700 1.070450 2.142955 6 7 8 9 10 6 C 0.000000 7 H 5.627118 0.000000 8 H 3.608939 2.408465 0.000000 9 H 2.086454 3.963714 2.465495 0.000000 10 H 1.073326 6.339579 4.337828 3.051126 0.000000 11 H 1.070672 6.078223 3.963714 2.408465 1.835463 12 H 6.186530 1.835463 3.051126 4.337828 7.083331 13 H 3.828788 4.273174 2.434835 3.006904 4.752798 14 H 5.152036 3.802425 3.060856 3.660825 6.165682 15 H 2.743369 4.872895 3.660825 3.060856 2.608124 16 H 3.407248 3.484672 3.006904 2.434835 3.798454 11 12 13 14 15 11 H 0.000000 12 H 6.339579 0.000000 13 H 3.484672 3.798454 0.000000 14 H 4.872895 2.608124 1.834626 0.000000 15 H 3.802425 6.165682 5.319385 6.281902 0.000000 16 H 4.273174 4.752798 4.884785 5.319385 1.834626 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892324 0.716846 -2.420555 2 6 0 -0.606570 1.087397 -1.133418 3 6 0 0.230661 2.111872 -0.747250 4 6 0 -0.230661 -2.111872 0.747250 5 6 0 0.606570 -1.087397 1.133418 6 6 0 0.892324 -0.716846 2.420555 7 1 0 -1.515133 -0.128140 -2.631378 8 1 0 -1.066858 0.507536 -0.351977 9 1 0 1.066858 -0.507536 0.351977 10 1 0 0.538286 -1.296691 3.251497 11 1 0 1.515133 0.128140 2.631378 12 1 0 -0.538286 1.296691 -3.251497 13 1 0 0.322832 2.404929 0.278169 14 1 0 0.804134 2.654166 -1.474567 15 1 0 -0.804134 -2.654166 1.474567 16 1 0 -0.322832 -2.404929 -0.278169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1420206 1.4499227 1.1630129 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.7331892469 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.470194659 A.U. after 11 cycles Convg = 0.5180D-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 0.001862511 0.002174175 0.003981095 2 6 -0.004113271 -0.001620125 0.001147199 3 6 0.000563608 -0.004812082 -0.000238559 4 6 -0.000563608 0.004812082 0.000238559 5 6 0.004113271 0.001620125 -0.001147199 6 6 -0.001862511 -0.002174175 -0.003981095 7 1 -0.000464210 0.000192282 -0.000181160 8 1 -0.000599885 0.000304883 0.000109364 9 1 0.000599885 -0.000304883 -0.000109364 10 1 -0.000851540 0.001966985 0.001083069 11 1 0.000464210 -0.000192282 0.000181160 12 1 0.000851540 -0.001966985 -0.001083069 13 1 -0.000758835 -0.000069480 0.000158401 14 1 0.000631611 0.000510918 0.000951828 15 1 -0.000631611 -0.000510918 -0.000951828 16 1 0.000758835 0.000069480 -0.000158401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004812082 RMS 0.001792631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004874826 RMS 0.000802095 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 37 38 39 Eigenvalues --- -0.00021 -0.00163 0.00392 0.00843 0.01102 Eigenvalues --- 0.01451 0.01714 0.02017 0.02229 0.02353 Eigenvalues --- 0.02423 0.02554 0.02600 0.03097 0.03783 Eigenvalues --- 0.07886 0.09589 0.10659 0.12534 0.12816 Eigenvalues --- 0.14425 0.14470 0.15440 0.15806 0.15996 Eigenvalues --- 0.16055 0.17301 0.20044 0.34285 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34472 Eigenvalues --- 0.34599 0.34636 0.38556 0.44803 0.48194 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00124 -0.00037 0.00472 -0.00622 -0.00580 R6 R7 R8 R9 R10 1 0.84304 -0.00054 -0.00060 -0.00622 -0.00060 R11 R12 R13 R14 R15 1 -0.00054 0.00124 -0.00580 0.00472 -0.00037 R16 A1 A2 A3 A4 1 -0.12556 0.00950 -0.00478 -0.00249 -0.00312 A5 A6 A7 A8 A9 1 0.00260 0.00064 -0.06514 -0.00635 0.00043 A10 A11 A12 A13 A14 1 0.02457 0.01771 0.00614 -0.06514 0.01771 A15 A16 A17 A18 A19 1 0.02457 0.00043 -0.00635 0.00614 -0.00312 A20 A21 A22 A23 A24 1 0.00064 0.00260 -0.00478 0.00950 -0.00249 A25 A26 A27 A28 A29 1 0.10155 -0.08106 0.02382 0.10155 0.02382 A30 D1 D2 D3 D4 1 -0.08106 0.01850 0.01236 0.06703 0.06089 D5 D6 D7 D8 D9 1 0.06464 0.10353 0.08663 0.07083 0.10972 D10 D11 D12 D13 D14 1 0.09282 0.00000 -0.08840 -0.02563 0.02563 D15 D16 D17 D18 D19 1 -0.06277 0.00000 0.08840 0.00000 0.06277 D20 D21 D22 D23 D24 1 -0.06464 -0.07083 -0.08663 -0.09282 -0.10353 D25 D26 D27 D28 D29 1 -0.10972 -0.06703 -0.01850 -0.06089 -0.01236 D30 D31 D32 D33 D34 1 0.06092 0.05478 0.00000 -0.10685 0.04859 D35 D36 D37 D38 D39 1 -0.04859 -0.15544 0.00000 0.10685 0.00000 D40 D41 D42 1 0.15544 -0.06092 -0.05478 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7914 Tangent TS vect // Eig F Eigenval 1 R1 0.03286 0.00124 -0.00378 -0.00021 2 R2 0.00056 -0.00037 -0.00521 -0.00163 3 R3 0.00022 0.00472 0.00000 0.00392 4 R4 -0.04185 -0.00622 0.00000 0.00843 5 R5 -0.00087 -0.00580 0.00028 0.01102 6 R6 0.68576 0.84304 0.00000 0.01451 7 R7 -0.00312 -0.00054 0.00061 0.01714 8 R8 -0.00247 -0.00060 0.00000 0.02017 9 R9 -0.04185 -0.00622 0.00000 0.02229 10 R10 -0.00247 -0.00060 0.00000 0.02353 11 R11 -0.00312 -0.00054 0.00010 0.02423 12 R12 0.03286 0.00124 -0.00003 0.02554 13 R13 -0.00087 -0.00580 0.00000 0.02600 14 R14 0.00022 0.00472 0.00006 0.03097 15 R15 0.00056 -0.00037 0.00163 0.03783 16 R16 -0.55281 -0.12556 0.00000 0.07886 17 A1 0.03481 0.00950 0.00204 0.09589 18 A2 -0.03841 -0.00478 0.00000 0.10659 19 A3 0.00145 -0.00249 0.00133 0.12534 20 A4 0.01995 -0.00312 0.00000 0.12816 21 A5 -0.01375 0.00260 0.00000 0.14425 22 A6 -0.00616 0.00064 -0.00141 0.14470 23 A7 -0.11780 -0.06514 -0.00116 0.15440 24 A8 -0.05027 -0.00635 0.00000 0.15806 25 A9 0.05176 0.00043 0.00000 0.15996 26 A10 0.04160 0.02457 -0.00029 0.16055 27 A11 -0.02154 0.01771 0.00000 0.17301 28 A12 -0.00046 0.00614 -0.00026 0.20044 29 A13 -0.11780 -0.06514 0.00015 0.34285 30 A14 -0.02154 0.01771 0.00013 0.34430 31 A15 0.04160 0.02457 0.00000 0.34435 32 A16 0.05176 0.00043 0.00000 0.34435 33 A17 -0.05027 -0.00635 0.00000 0.34440 34 A18 -0.00046 0.00614 0.00000 0.34440 35 A19 0.01995 -0.00312 -0.00021 0.34472 36 A20 -0.00616 0.00064 0.00000 0.34599 37 A21 -0.01375 0.00260 0.00017 0.34636 38 A22 -0.03841 -0.00478 0.00017 0.38556 39 A23 0.03481 0.00950 -0.00146 0.44803 40 A24 0.00145 -0.00249 0.00052 0.48194 41 A25 0.10747 0.10155 0.00000 0.49094 42 A26 -0.07592 -0.08106 0.00000 0.49094 43 A27 0.06568 0.02382 0.000001000.00000 44 A28 0.10747 0.10155 0.000001000.00000 45 A29 0.06568 0.02382 0.000001000.00000 46 A30 -0.07592 -0.08106 0.000001000.00000 47 D1 0.04201 0.01850 0.000001000.00000 48 D2 0.04006 0.01236 0.000001000.00000 49 D3 -0.00497 0.06703 0.000001000.00000 50 D4 -0.00692 0.06089 0.000001000.00000 51 D5 0.05577 0.06464 0.000001000.00000 52 D6 0.06761 0.10353 0.000001000.00000 53 D7 -0.01039 0.08663 0.000001000.00000 54 D8 0.05765 0.07083 0.000001000.00000 55 D9 0.06949 0.10972 0.000001000.00000 56 D10 -0.00851 0.09282 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02358 -0.08840 0.000001000.00000 59 D13 0.01681 -0.02563 0.000001000.00000 60 D14 -0.01681 0.02563 0.000001000.00000 61 D15 -0.04038 -0.06277 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02358 0.08840 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04038 0.06277 0.000001000.00000 66 D20 -0.05577 -0.06464 0.000001000.00000 67 D21 -0.05765 -0.07083 0.000001000.00000 68 D22 0.01039 -0.08663 0.000001000.00000 69 D23 0.00851 -0.09282 0.000001000.00000 70 D24 -0.06761 -0.10353 0.000001000.00000 71 D25 -0.06949 -0.10972 0.000001000.00000 72 D26 0.00497 -0.06703 0.000001000.00000 73 D27 -0.04201 -0.01850 0.000001000.00000 74 D28 0.00692 -0.06089 0.000001000.00000 75 D29 -0.04006 -0.01236 0.000001000.00000 76 D30 0.12148 0.06092 0.000001000.00000 77 D31 0.11953 0.05478 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05169 -0.10685 0.000001000.00000 80 D34 0.08917 0.04859 0.000001000.00000 81 D35 -0.08917 -0.04859 0.000001000.00000 82 D36 -0.03748 -0.15544 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05169 0.10685 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03748 0.15544 0.000001000.00000 87 D41 -0.12148 -0.06092 0.000001000.00000 88 D42 -0.11953 -0.05478 0.000001000.00000 RFO step: Lambda0=3.677929146D-03 Lambda=-6.16154944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.199 Iteration 1 RMS(Cart)= 0.04311577 RMS(Int)= 0.00075419 Iteration 2 RMS(Cart)= 0.00072434 RMS(Int)= 0.00039518 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00039518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58809 -0.00055 0.00000 0.00126 0.00135 2.58944 R2 2.02328 0.00015 0.00000 -0.00015 -0.00015 2.02313 R3 2.02829 0.00006 0.00000 0.00062 0.00062 2.02891 R4 2.60455 0.00086 0.00000 -0.00090 -0.00074 2.60381 R5 2.03420 0.00017 0.00000 -0.00156 -0.00156 2.03264 R6 8.51140 -0.00487 0.00000 0.11814 0.11830 8.62970 R7 2.02286 0.00007 0.00000 -0.00010 -0.00010 2.02275 R8 2.02822 -0.00005 0.00000 -0.00003 -0.00003 2.02819 R9 2.60455 0.00086 0.00000 -0.00090 -0.00074 2.60381 R10 2.02822 -0.00005 0.00000 -0.00003 -0.00003 2.02819 R11 2.02286 0.00007 0.00000 -0.00010 -0.00010 2.02275 R12 2.58809 -0.00055 0.00000 0.00126 0.00135 2.58944 R13 2.03420 0.00017 0.00000 -0.00156 -0.00156 2.03264 R14 2.02829 0.00006 0.00000 0.00062 0.00062 2.02891 R15 2.02328 0.00015 0.00000 -0.00015 -0.00015 2.02313 R16 10.11962 -0.00281 0.00000 -0.14775 -0.14801 9.97161 A1 2.11760 -0.00028 0.00000 0.00343 0.00277 2.12036 A2 2.10900 0.00075 0.00000 -0.00193 -0.00067 2.10833 A3 2.05532 -0.00046 0.00000 -0.00104 -0.00167 2.05365 A4 2.20331 0.00031 0.00000 0.00057 0.00035 2.20366 A5 2.03453 -0.00018 0.00000 0.00035 0.00045 2.03498 A6 2.04513 -0.00013 0.00000 -0.00094 -0.00082 2.04431 A7 0.84157 0.00018 0.00000 -0.01487 -0.01421 0.82735 A8 2.12257 -0.00061 0.00000 -0.00188 -0.00159 2.12097 A9 2.10629 0.00059 0.00000 0.00093 0.00031 2.10660 A10 1.51847 -0.00029 0.00000 0.02582 0.02576 1.54423 A11 2.42402 0.00013 0.00000 -0.02825 -0.02832 2.39569 A12 2.05422 0.00001 0.00000 0.00103 0.00134 2.05556 A13 0.84157 0.00018 0.00000 -0.01487 -0.01421 0.82735 A14 2.42402 0.00013 0.00000 -0.02825 -0.02832 2.39569 A15 1.51847 -0.00029 0.00000 0.02582 0.02576 1.54423 A16 2.10629 0.00059 0.00000 0.00093 0.00031 2.10660 A17 2.12257 -0.00061 0.00000 -0.00188 -0.00159 2.12097 A18 2.05422 0.00001 0.00000 0.00103 0.00134 2.05556 A19 2.20331 0.00031 0.00000 0.00057 0.00035 2.20366 A20 2.04513 -0.00013 0.00000 -0.00094 -0.00082 2.04431 A21 2.03453 -0.00018 0.00000 0.00035 0.00045 2.03498 A22 2.10900 0.00075 0.00000 -0.00193 -0.00067 2.10833 A23 2.11760 -0.00028 0.00000 0.00343 0.00277 2.12036 A24 2.05532 -0.00046 0.00000 -0.00104 -0.00167 2.05365 A25 0.56101 -0.00025 0.00000 0.03448 0.03464 0.59565 A26 1.73207 0.00034 0.00000 -0.00765 -0.00763 1.72444 A27 2.39584 -0.00013 0.00000 -0.01640 -0.01764 2.37820 A28 0.56101 -0.00025 0.00000 0.03448 0.03464 0.59565 A29 2.39584 -0.00013 0.00000 -0.01640 -0.01764 2.37820 A30 1.73207 0.00034 0.00000 -0.00765 -0.00763 1.72444 D1 3.08302 0.00028 0.00000 0.00986 0.00985 3.09287 D2 -0.03574 0.00012 0.00000 0.01067 0.01067 -0.02507 D3 -0.11372 0.00043 0.00000 0.01989 0.02005 -0.09367 D4 3.05070 0.00026 0.00000 0.02071 0.02087 3.07157 D5 -2.36891 0.00032 0.00000 0.05887 0.05918 -2.30973 D6 3.02809 -0.00039 0.00000 0.02599 0.02592 3.05402 D7 -0.09755 0.00011 0.00000 0.02002 0.02031 -0.07724 D8 0.74973 0.00049 0.00000 0.05806 0.05837 0.80810 D9 -0.13646 -0.00022 0.00000 0.02519 0.02512 -0.11134 D10 3.02108 0.00028 0.00000 0.01922 0.01950 3.04058 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.55391 0.00113 0.00000 0.00952 0.00998 -1.54393 D13 0.72163 0.00085 0.00000 0.02344 0.02361 0.74523 D14 -0.72163 -0.00085 0.00000 -0.02344 -0.02361 -0.74523 D15 0.86605 0.00027 0.00000 -0.01393 -0.01362 0.85243 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.55391 -0.00113 0.00000 -0.00952 -0.00998 1.54393 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.86605 -0.00027 0.00000 0.01393 0.01362 -0.85243 D20 2.36891 -0.00032 0.00000 -0.05887 -0.05918 2.30973 D21 -0.74973 -0.00049 0.00000 -0.05806 -0.05837 -0.80810 D22 0.09755 -0.00011 0.00000 -0.02002 -0.02031 0.07724 D23 -3.02108 -0.00028 0.00000 -0.01922 -0.01950 -3.04058 D24 -3.02809 0.00039 0.00000 -0.02599 -0.02592 -3.05402 D25 0.13646 0.00022 0.00000 -0.02519 -0.02512 0.11134 D26 0.11372 -0.00043 0.00000 -0.01989 -0.02005 0.09367 D27 -3.08302 -0.00028 0.00000 -0.00986 -0.00985 -3.09287 D28 -3.05070 -0.00026 0.00000 -0.02071 -0.02087 -3.07157 D29 0.03574 -0.00012 0.00000 -0.01067 -0.01067 0.02507 D30 2.17512 -0.00086 0.00000 -0.02998 -0.02962 2.14550 D31 -0.94364 -0.00103 0.00000 -0.02917 -0.02880 -0.97244 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.87864 -0.00171 0.00000 -0.08483 -0.08414 1.79450 D34 -0.75068 -0.00105 0.00000 -0.02591 -0.02554 -0.77622 D35 0.75068 0.00105 0.00000 0.02591 0.02554 0.77622 D36 -0.51228 -0.00067 0.00000 -0.05892 -0.05860 -0.57088 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.87864 0.00171 0.00000 0.08483 0.08414 -1.79450 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.51228 0.00067 0.00000 0.05892 0.05860 0.57088 D41 -2.17512 0.00086 0.00000 0.02998 0.02962 -2.14550 D42 0.94364 0.00103 0.00000 0.02917 0.02880 0.97244 Item Value Threshold Converged? Maximum Force 0.004875 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.119404 0.001800 NO RMS Displacement 0.043143 0.001200 NO Predicted change in Energy=-5.400811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392981 0.079536 0.270446 2 6 0 0.657116 0.492824 1.549927 3 6 0 1.495412 1.522932 1.916920 4 6 0 1.049527 -2.774960 3.394595 5 6 0 1.887823 -1.744852 3.761589 6 6 0 2.151957 -1.331565 5.041070 7 1 0 -0.239836 -0.761329 0.073822 8 1 0 0.177817 -0.055293 2.341645 9 1 0 2.367122 -1.196736 2.969871 10 1 0 1.761037 -1.869223 5.884181 11 1 0 2.784775 -0.490699 5.237694 12 1 0 0.783902 0.617194 -0.572665 13 1 0 1.586415 1.834013 2.937063 14 1 0 2.073993 2.047340 1.180612 15 1 0 0.470946 -3.299368 4.130904 16 1 0 0.958523 -3.086042 2.374453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370272 0.000000 3 C 2.451453 1.377877 0.000000 4 C 4.282465 3.772956 4.566641 0.000000 5 C 4.213196 3.378355 3.772956 1.377877 0.000000 6 C 5.276746 4.213196 4.282465 2.451453 1.370272 7 H 1.070595 2.134551 3.409684 4.092029 4.369654 8 H 2.086706 1.075629 2.099343 3.043875 2.791948 9 H 3.579524 2.791948 3.043875 2.099343 1.075629 10 H 6.097808 5.058030 5.226512 2.743108 2.130010 11 H 5.542508 4.369654 4.092029 3.409684 2.134551 12 H 1.073653 2.130010 2.743108 5.226512 5.058030 13 H 3.407832 2.141619 1.070394 4.662641 3.684965 14 H 2.743438 2.135522 1.073271 5.404242 4.590950 15 H 5.130907 4.590950 5.404242 1.073271 2.135522 16 H 3.842859 3.684965 4.662641 1.070394 2.141619 6 7 8 9 10 6 C 0.000000 7 H 5.542508 0.000000 8 H 3.579524 2.411627 0.000000 9 H 2.086706 3.920830 2.547669 0.000000 10 H 1.073653 6.244293 4.283280 3.051685 0.000000 11 H 1.070595 5.990584 3.920830 2.411627 1.834751 12 H 6.097808 1.834751 3.051685 4.283280 6.987698 13 H 3.842859 4.274242 2.430669 3.129859 4.736027 14 H 5.130907 3.803605 3.060155 3.716369 6.128700 15 H 2.743438 4.838054 3.716369 3.060155 2.604541 16 H 3.407832 3.483283 3.129859 2.430669 3.800377 11 12 13 14 15 11 H 0.000000 12 H 6.244293 0.000000 13 H 3.483283 3.800377 0.000000 14 H 4.838054 2.604541 1.835309 0.000000 15 H 3.803605 6.128700 5.387127 6.313578 0.000000 16 H 4.274242 4.736027 4.991765 5.387127 1.835309 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879488 0.705550 -2.385312 2 6 0 -0.615354 1.118838 -1.105831 3 6 0 0.222942 2.148946 -0.738838 4 6 0 -0.222942 -2.148946 0.738838 5 6 0 0.615354 -1.118838 1.105831 6 6 0 0.879488 -0.705550 2.385312 7 1 0 -1.512306 -0.135315 -2.581936 8 1 0 -1.094653 0.570721 -0.314113 9 1 0 1.094653 -0.570721 0.314113 10 1 0 0.488567 -1.243208 3.228423 11 1 0 1.512306 0.135315 2.581936 12 1 0 -0.488567 1.243208 -3.228423 13 1 0 0.313946 2.460028 0.281305 14 1 0 0.801523 2.673354 -1.475146 15 1 0 -0.801523 -2.673354 1.475146 16 1 0 -0.313946 -2.460028 -0.281305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0287726 1.4622725 1.1686842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.6234231217 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.470751653 A.U. after 11 cycles Convg = 0.5329D-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 0.002595190 0.001801922 0.003468107 2 6 -0.003982226 -0.001298984 0.001801591 3 6 0.000478530 -0.005459398 -0.000314123 4 6 -0.000478530 0.005459398 0.000314123 5 6 0.003982226 0.001298984 -0.001801591 6 6 -0.002595190 -0.001801922 -0.003468107 7 1 -0.000662084 0.000285200 0.000119849 8 1 -0.000640598 0.000347208 0.000157718 9 1 0.000640598 -0.000347208 -0.000157718 10 1 -0.000601674 0.001918516 0.000774277 11 1 0.000662084 -0.000285200 -0.000119849 12 1 0.000601674 -0.001918516 -0.000774277 13 1 -0.000815889 0.000226797 0.000079277 14 1 0.000668570 0.000575828 0.000987832 15 1 -0.000668570 -0.000575828 -0.000987832 16 1 0.000815889 -0.000226797 -0.000079277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005459398 RMS 0.001838743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004945737 RMS 0.000830332 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 38 39 40 Eigenvalues --- -0.00282 -0.00007 0.00393 0.00717 0.00875 Eigenvalues --- 0.01582 0.01655 0.02124 0.02284 0.02353 Eigenvalues --- 0.02383 0.02481 0.02673 0.03104 0.03755 Eigenvalues --- 0.07898 0.09734 0.10455 0.11923 0.12473 Eigenvalues --- 0.14162 0.14368 0.15197 0.15685 0.15996 Eigenvalues --- 0.16053 0.17161 0.20302 0.34286 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34472 Eigenvalues --- 0.34599 0.34633 0.38566 0.44807 0.48174 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00751 0.00072 0.00347 0.00098 0.00233 R6 R7 R8 R9 R10 1 0.17294 0.00008 -0.00063 0.00098 -0.00063 R11 R12 R13 R14 R15 1 0.00008 -0.00751 0.00233 0.00347 0.00072 R16 A1 A2 A3 A4 1 0.67036 -0.00016 0.00359 -0.00266 -0.00537 A5 A6 A7 A8 A9 1 0.00048 0.00495 0.03007 0.00057 -0.00330 A10 A11 A12 A13 A14 1 -0.10908 0.12838 0.00270 0.03007 0.12838 A15 A16 A17 A18 A19 1 -0.10908 -0.00330 0.00057 0.00270 -0.00537 A20 A21 A22 A23 A24 1 0.00495 0.00048 0.00359 -0.00016 -0.00266 A25 A26 A27 A28 A29 1 -0.06835 -0.02469 0.07839 -0.06835 0.07839 A30 D1 D2 D3 D4 1 -0.02469 -0.04212 -0.04544 -0.02155 -0.02487 D5 D6 D7 D8 D9 1 -0.19189 -0.01673 -0.01401 -0.18860 -0.01344 D10 D11 D12 D13 D14 1 -0.01073 0.00000 -0.08820 -0.12086 0.12086 D15 D16 D17 D18 D19 1 0.03266 0.00000 0.08820 0.00000 -0.03266 D20 D21 D22 D23 D24 1 0.19189 0.18860 0.01401 0.01073 0.01673 D25 D26 D27 D28 D29 1 0.01344 0.02155 0.04212 0.02487 0.04544 D30 D31 D32 D33 D34 1 0.14441 0.14108 0.00000 0.22531 0.13535 D35 D36 D37 D38 D39 1 -0.13535 0.08996 0.00000 -0.22531 0.00000 D40 D41 D42 1 -0.08996 -0.14441 -0.14108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03517 -0.00751 -0.00574 -0.00282 2 R2 0.00072 0.00072 -0.00400 -0.00007 3 R3 0.00039 0.00347 0.00000 0.00393 4 R4 -0.04182 0.00098 0.00051 0.00717 5 R5 -0.00078 0.00233 0.00000 0.00875 6 R6 0.68083 0.17294 0.00000 0.01582 7 R7 -0.00292 0.00008 -0.00031 0.01655 8 R8 -0.00230 -0.00063 0.00000 0.02124 9 R9 -0.04182 0.00098 0.00000 0.02284 10 R10 -0.00230 -0.00063 0.00000 0.02353 11 R11 -0.00292 0.00008 -0.00018 0.02383 12 R12 0.03517 -0.00751 -0.00010 0.02481 13 R13 -0.00078 0.00233 0.00000 0.02673 14 R14 0.00039 0.00347 0.00003 0.03104 15 R15 0.00072 0.00072 0.00138 0.03755 16 R16 -0.56802 0.67036 0.00000 0.07898 17 A1 0.03583 -0.00016 0.00209 0.09734 18 A2 -0.03898 0.00359 0.00000 0.10455 19 A3 0.00129 -0.00266 0.00139 0.11923 20 A4 0.01708 -0.00537 0.00000 0.12473 21 A5 -0.01222 0.00048 0.00000 0.14162 22 A6 -0.00483 0.00495 -0.00080 0.14368 23 A7 -0.11672 0.03007 -0.00124 0.15197 24 A8 -0.04836 0.00057 0.00000 0.15685 25 A9 0.04882 -0.00330 0.00000 0.15996 26 A10 0.04376 -0.10908 -0.00022 0.16053 27 A11 -0.02332 0.12838 0.00000 0.17161 28 A12 0.00019 0.00270 -0.00012 0.20302 29 A13 -0.11672 0.03007 0.00014 0.34286 30 A14 -0.02332 0.12838 0.00014 0.34430 31 A15 0.04376 -0.10908 0.00000 0.34435 32 A16 0.04882 -0.00330 0.00000 0.34435 33 A17 -0.04836 0.00057 0.00000 0.34440 34 A18 0.00019 0.00270 0.00000 0.34440 35 A19 0.01708 -0.00537 -0.00020 0.34472 36 A20 -0.00483 0.00495 0.00000 0.34599 37 A21 -0.01222 0.00048 0.00030 0.34633 38 A22 -0.03898 0.00359 0.00002 0.38566 39 A23 0.03583 -0.00016 -0.00073 0.44807 40 A24 0.00129 -0.00266 0.00042 0.48174 41 A25 0.10742 -0.06835 0.00000 0.49094 42 A26 -0.07259 -0.02469 0.00000 0.49094 43 A27 0.05970 0.07839 0.000001000.00000 44 A28 0.10742 -0.06835 0.000001000.00000 45 A29 0.05970 0.07839 0.000001000.00000 46 A30 -0.07259 -0.02469 0.000001000.00000 47 D1 0.04429 -0.04212 0.000001000.00000 48 D2 0.04282 -0.04544 0.000001000.00000 49 D3 -0.00565 -0.02155 0.000001000.00000 50 D4 -0.00711 -0.02487 0.000001000.00000 51 D5 0.06099 -0.19189 0.000001000.00000 52 D6 0.06664 -0.01673 0.000001000.00000 53 D7 -0.00928 -0.01401 0.000001000.00000 54 D8 0.06238 -0.18860 0.000001000.00000 55 D9 0.06803 -0.01344 0.000001000.00000 56 D10 -0.00789 -0.01073 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01866 -0.08820 0.000001000.00000 59 D13 0.02232 -0.12086 0.000001000.00000 60 D14 -0.02232 0.12086 0.000001000.00000 61 D15 -0.04098 0.03266 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01866 0.08820 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04098 -0.03266 0.000001000.00000 66 D20 -0.06099 0.19189 0.000001000.00000 67 D21 -0.06238 0.18860 0.000001000.00000 68 D22 0.00928 0.01401 0.000001000.00000 69 D23 0.00789 0.01073 0.000001000.00000 70 D24 -0.06664 0.01673 0.000001000.00000 71 D25 -0.06803 0.01344 0.000001000.00000 72 D26 0.00565 0.02155 0.000001000.00000 73 D27 -0.04429 0.04212 0.000001000.00000 74 D28 0.00711 0.02487 0.000001000.00000 75 D29 -0.04282 0.04544 0.000001000.00000 76 D30 0.11485 0.14441 0.000001000.00000 77 D31 0.11339 0.14108 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04186 0.22531 0.000001000.00000 80 D34 0.08240 0.13535 0.000001000.00000 81 D35 -0.08240 -0.13535 0.000001000.00000 82 D36 -0.04054 0.08996 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04186 -0.22531 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04054 -0.08996 0.000001000.00000 87 D41 -0.11485 -0.14441 0.000001000.00000 88 D42 -0.11339 -0.14108 0.000001000.00000 RFO step: Lambda0=4.500636830D-03 Lambda=-4.11050228D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.04583078 RMS(Int)= 0.00051420 Iteration 2 RMS(Cart)= 0.00069390 RMS(Int)= 0.00025768 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58944 -0.00016 0.00000 -0.00191 -0.00168 2.58776 R2 2.02313 0.00015 0.00000 0.00037 0.00037 2.02350 R3 2.02891 -0.00013 0.00000 -0.00035 -0.00035 2.02856 R4 2.60381 0.00054 0.00000 0.00188 0.00198 2.60579 R5 2.03264 0.00022 0.00000 0.00187 0.00187 2.03452 R6 8.62970 -0.00495 0.00000 -0.16991 -0.16970 8.46000 R7 2.02275 0.00007 0.00000 0.00024 0.00024 2.02299 R8 2.02819 -0.00004 0.00000 -0.00005 -0.00005 2.02814 R9 2.60381 0.00054 0.00000 0.00188 0.00198 2.60579 R10 2.02819 -0.00004 0.00000 -0.00005 -0.00005 2.02814 R11 2.02275 0.00007 0.00000 0.00024 0.00024 2.02299 R12 2.58944 -0.00016 0.00000 -0.00191 -0.00168 2.58776 R13 2.03264 0.00022 0.00000 0.00187 0.00187 2.03452 R14 2.02891 -0.00013 0.00000 -0.00035 -0.00035 2.02856 R15 2.02313 0.00015 0.00000 0.00037 0.00037 2.02350 R16 9.97161 -0.00338 0.00000 0.15752 0.15717 10.12878 A1 2.12036 -0.00048 0.00000 -0.00338 -0.00371 2.11665 A2 2.10833 0.00076 0.00000 0.00403 0.00471 2.11304 A3 2.05365 -0.00028 0.00000 -0.00077 -0.00112 2.05254 A4 2.20366 0.00024 0.00000 -0.00040 -0.00058 2.20309 A5 2.03498 -0.00009 0.00000 -0.00032 -0.00023 2.03475 A6 2.04431 -0.00014 0.00000 0.00071 0.00080 2.04511 A7 0.82735 0.00007 0.00000 0.02143 0.02190 0.84925 A8 2.12097 -0.00053 0.00000 0.00027 0.00058 2.12155 A9 2.10660 0.00068 0.00000 0.00099 0.00038 2.10699 A10 1.54423 0.00000 0.00000 -0.02625 -0.02642 1.51781 A11 2.39569 0.00008 0.00000 0.02046 0.02043 2.41613 A12 2.05556 -0.00016 0.00000 -0.00132 -0.00103 2.05453 A13 0.82735 0.00007 0.00000 0.02143 0.02190 0.84925 A14 2.39569 0.00008 0.00000 0.02046 0.02043 2.41613 A15 1.54423 0.00000 0.00000 -0.02625 -0.02642 1.51781 A16 2.10660 0.00068 0.00000 0.00099 0.00038 2.10699 A17 2.12097 -0.00053 0.00000 0.00027 0.00058 2.12155 A18 2.05556 -0.00016 0.00000 -0.00132 -0.00103 2.05453 A19 2.20366 0.00024 0.00000 -0.00040 -0.00058 2.20309 A20 2.04431 -0.00014 0.00000 0.00071 0.00080 2.04511 A21 2.03498 -0.00009 0.00000 -0.00032 -0.00023 2.03475 A22 2.10833 0.00076 0.00000 0.00403 0.00471 2.11304 A23 2.12036 -0.00048 0.00000 -0.00338 -0.00371 2.11665 A24 2.05365 -0.00028 0.00000 -0.00077 -0.00112 2.05254 A25 0.59565 -0.00019 0.00000 -0.03686 -0.03680 0.55885 A26 1.72444 0.00019 0.00000 0.01450 0.01450 1.73894 A27 2.37820 -0.00013 0.00000 0.00889 0.00808 2.38628 A28 0.59565 -0.00019 0.00000 -0.03686 -0.03680 0.55885 A29 2.37820 -0.00013 0.00000 0.00889 0.00808 2.38628 A30 1.72444 0.00019 0.00000 0.01450 0.01450 1.73894 D1 3.09287 0.00039 0.00000 -0.01199 -0.01200 3.08087 D2 -0.02507 0.00021 0.00000 -0.01176 -0.01179 -0.03687 D3 -0.09367 0.00038 0.00000 -0.01513 -0.01510 -0.10877 D4 3.07157 0.00021 0.00000 -0.01490 -0.01489 3.05669 D5 -2.30973 0.00049 0.00000 -0.04974 -0.04975 -2.35948 D6 3.05402 -0.00047 0.00000 -0.02828 -0.02840 3.02562 D7 -0.07724 0.00012 0.00000 -0.02185 -0.02163 -0.09888 D8 0.80810 0.00067 0.00000 -0.04999 -0.04997 0.75812 D9 -0.11134 -0.00029 0.00000 -0.02852 -0.02862 -0.13996 D10 3.04058 0.00030 0.00000 -0.02210 -0.02185 3.01873 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.54393 0.00118 0.00000 0.00616 0.00656 -1.53736 D13 0.74523 0.00097 0.00000 -0.01461 -0.01450 0.73073 D14 -0.74523 -0.00097 0.00000 0.01461 0.01450 -0.73073 D15 0.85243 0.00021 0.00000 0.02077 0.02106 0.87349 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.54393 -0.00118 0.00000 -0.00616 -0.00656 1.53736 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.85243 -0.00021 0.00000 -0.02077 -0.02106 -0.87349 D20 2.30973 -0.00049 0.00000 0.04974 0.04975 2.35948 D21 -0.80810 -0.00067 0.00000 0.04999 0.04997 -0.75812 D22 0.07724 -0.00012 0.00000 0.02185 0.02163 0.09888 D23 -3.04058 -0.00030 0.00000 0.02210 0.02185 -3.01873 D24 -3.05402 0.00047 0.00000 0.02828 0.02840 -3.02562 D25 0.11134 0.00029 0.00000 0.02852 0.02862 0.13996 D26 0.09367 -0.00038 0.00000 0.01513 0.01510 0.10877 D27 -3.09287 -0.00039 0.00000 0.01199 0.01200 -3.08087 D28 -3.07157 -0.00021 0.00000 0.01490 0.01489 -3.05669 D29 0.02507 -0.00021 0.00000 0.01176 0.01179 0.03687 D30 2.14550 -0.00085 0.00000 0.01038 0.01059 2.15609 D31 -0.97244 -0.00102 0.00000 0.01061 0.01080 -0.96164 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.79450 -0.00169 0.00000 0.05827 0.05855 1.85305 D34 -0.77622 -0.00119 0.00000 0.01155 0.01167 -0.76455 D35 0.77622 0.00119 0.00000 -0.01155 -0.01167 0.76455 D36 -0.57088 -0.00050 0.00000 0.04672 0.04688 -0.52399 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.79450 0.00169 0.00000 -0.05827 -0.05855 -1.85305 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.57088 0.00050 0.00000 -0.04672 -0.04688 0.52399 D41 -2.14550 0.00085 0.00000 -0.01038 -0.01059 -2.15609 D42 0.97244 0.00102 0.00000 -0.01061 -0.01080 0.96164 Item Value Threshold Converged? Maximum Force 0.004946 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.128528 0.001800 NO RMS Displacement 0.045961 0.001200 NO Predicted change in Energy= 4.768880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374812 0.089889 0.234213 2 6 0 0.656629 0.456635 1.523122 3 6 0 1.501234 1.473803 1.914845 4 6 0 1.043705 -2.725832 3.396671 5 6 0 1.888310 -1.708663 3.788394 6 6 0 2.170127 -1.341917 5.077302 7 1 0 -0.252916 -0.750760 0.020054 8 1 0 0.187655 -0.120403 2.301710 9 1 0 2.357283 -1.131625 3.009805 10 1 0 1.804408 -1.914141 5.908652 11 1 0 2.797855 -0.501269 5.291462 12 1 0 0.740531 0.662113 -0.597136 13 1 0 1.588046 1.765999 2.941051 14 1 0 2.084633 2.011115 1.191796 15 1 0 0.460306 -3.263144 4.119720 16 1 0 0.956893 -3.018028 2.370465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369383 0.000000 3 C 2.451238 1.378926 0.000000 4 C 4.286821 3.713234 4.476837 0.000000 5 C 4.261181 3.367048 3.713234 1.378926 0.000000 6 C 5.359919 4.261181 4.286821 2.451238 1.369383 7 H 1.070793 2.131734 3.408219 4.121126 4.438785 8 H 2.086575 1.076620 2.101582 2.952967 2.761344 9 H 3.623010 2.761344 2.952967 2.101582 1.076620 10 H 6.185397 5.115745 5.246005 2.747282 2.131843 11 H 5.638827 4.438785 4.121126 3.408219 2.131734 12 H 1.073467 2.131843 2.747282 5.246005 5.115745 13 H 3.407088 2.143010 1.070519 4.547575 3.589071 14 H 2.744369 2.136675 1.073247 5.327633 4.540663 15 H 5.132962 4.540663 5.327633 1.073247 2.136675 16 H 3.815958 3.589071 4.547575 1.070519 2.143010 6 7 8 9 10 6 C 0.000000 7 H 5.638827 0.000000 8 H 3.623010 2.407781 0.000000 9 H 2.086575 3.987081 2.496248 0.000000 10 H 1.073467 6.345205 4.340669 3.053082 0.000000 11 H 1.070793 6.095670 3.987081 2.407781 1.834139 12 H 6.185397 1.834139 3.053082 4.340669 7.077725 13 H 3.815958 4.272638 2.434823 2.998780 4.732537 14 H 5.132962 3.803297 3.061667 3.640922 6.142873 15 H 2.744369 4.860866 3.640922 3.061667 2.612794 16 H 3.407088 3.482611 2.998780 2.434823 3.802053 11 12 13 14 15 11 H 0.000000 12 H 6.345205 0.000000 13 H 3.482611 3.802053 0.000000 14 H 4.860866 2.612794 1.834822 0.000000 15 H 3.803297 6.142873 5.287091 6.247318 0.000000 16 H 4.272638 4.732537 4.859098 5.287091 1.834822 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897658 0.715903 -2.421544 2 6 0 -0.615840 1.082649 -1.132636 3 6 0 0.228765 2.099817 -0.740913 4 6 0 -0.228765 -2.099817 0.740913 5 6 0 0.615840 -1.082649 1.132636 6 6 0 0.897658 -0.715903 2.421544 7 1 0 -1.525386 -0.124745 -2.635704 8 1 0 -1.084814 0.505611 -0.354047 9 1 0 1.084814 -0.505611 0.354047 10 1 0 0.531939 -1.288127 3.252894 11 1 0 1.525386 0.124745 2.635704 12 1 0 -0.531939 1.288127 -3.252894 13 1 0 0.315576 2.392013 0.285293 14 1 0 0.812163 2.637129 -1.463962 15 1 0 -0.812163 -2.637129 1.463962 16 1 0 -0.315576 -2.392013 -0.285293 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1515333 1.4540878 1.1672167 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.8280493587 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.470709826 A.U. after 11 cycles Convg = 0.5159D-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 0.002008525 0.001351096 0.003913391 2 6 -0.003671012 -0.001001289 0.000926071 3 6 0.000297530 -0.005139467 -0.000075547 4 6 -0.000297530 0.005139467 0.000075547 5 6 0.003671012 0.001001289 -0.000926071 6 6 -0.002008525 -0.001351096 -0.003913391 7 1 -0.000528461 0.000226157 -0.000102023 8 1 -0.000535776 0.000328906 0.000079566 9 1 0.000535776 -0.000328906 -0.000079566 10 1 -0.000753989 0.001591801 0.000659102 11 1 0.000528461 -0.000226157 0.000102023 12 1 0.000753989 -0.001591801 -0.000659102 13 1 -0.000731406 -0.000023911 0.000081093 14 1 0.000619406 0.000459176 0.000915061 15 1 -0.000619406 -0.000459176 -0.000915061 16 1 0.000731406 0.000023911 -0.000081093 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139467 RMS 0.001698924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004869186 RMS 0.000779409 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 38 39 40 41 Eigenvalues --- -0.00221 -0.00004 0.00392 0.00762 0.00854 Eigenvalues --- 0.01478 0.01592 0.02042 0.02270 0.02332 Eigenvalues --- 0.02353 0.02494 0.02650 0.03111 0.03628 Eigenvalues --- 0.07781 0.09326 0.10540 0.12182 0.12742 Eigenvalues --- 0.14381 0.14384 0.15226 0.15752 0.15996 Eigenvalues --- 0.16052 0.17288 0.19897 0.34284 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34472 Eigenvalues --- 0.34599 0.34631 0.38552 0.44759 0.48148 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00154 0.00019 0.00020 0.00248 0.00398 R6 R7 R8 R9 R10 1 0.04161 0.00109 -0.00036 0.00248 -0.00036 R11 R12 R13 R14 R15 1 0.00109 -0.00154 0.00398 0.00020 0.00019 R16 A1 A2 A3 A4 1 0.66619 -0.00991 0.00890 0.00067 -0.00879 A5 A6 A7 A8 A9 1 0.00341 0.00553 0.03897 0.00408 -0.00112 A10 A11 A12 A13 A14 1 -0.09969 0.11989 -0.00317 0.03897 0.11989 A15 A16 A17 A18 A19 1 -0.09969 -0.00112 0.00408 -0.00317 -0.00879 A20 A21 A22 A23 A24 1 0.00553 0.00341 0.00890 -0.00991 0.00067 A25 A26 A27 A28 A29 1 -0.08411 -0.00975 0.07337 -0.08411 0.07337 A30 D1 D2 D3 D4 1 -0.00975 -0.02843 -0.03632 -0.03687 -0.04476 D5 D6 D7 D8 D9 1 -0.19886 -0.05123 -0.03662 -0.19095 -0.04333 D10 D11 D12 D13 D14 1 -0.02871 0.00000 -0.06012 -0.10292 0.10292 D15 D16 D17 D18 D19 1 0.04279 0.00000 0.06012 0.00000 -0.04279 D20 D21 D22 D23 D24 1 0.19886 0.19095 0.03662 0.02871 0.05123 D25 D26 D27 D28 D29 1 0.04333 0.03687 0.02843 0.04476 0.03632 D30 D31 D32 D33 D34 1 0.13915 0.13126 0.00000 0.25493 0.11700 D35 D36 D37 D38 D39 1 -0.11700 0.13792 0.00000 -0.25493 0.00000 D40 D41 D42 1 -0.13792 -0.13915 -0.13126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00154 -0.00449 -0.00221 2 R2 0.00050 0.00019 -0.00496 -0.00004 3 R3 0.00017 0.00020 0.00000 0.00392 4 R4 -0.04164 0.00248 0.00059 0.00762 5 R5 -0.00090 0.00398 0.00000 0.00854 6 R6 0.68701 0.04161 0.00000 0.01478 7 R7 -0.00318 0.00109 0.00026 0.01592 8 R8 -0.00253 -0.00036 0.00000 0.02042 9 R9 -0.04164 0.00248 0.00000 0.02270 10 R10 -0.00253 -0.00036 -0.00046 0.02332 11 R11 -0.00318 0.00109 0.00000 0.02353 12 R12 0.03257 -0.00154 0.00006 0.02494 13 R13 -0.00090 0.00398 0.00000 0.02650 14 R14 0.00017 0.00020 -0.00024 0.03111 15 R15 0.00050 0.00019 0.00083 0.03628 16 R16 -0.54883 0.66619 0.00000 0.07781 17 A1 0.03400 -0.00991 0.00187 0.09326 18 A2 -0.03728 0.00890 0.00000 0.10540 19 A3 0.00142 0.00067 0.00084 0.12182 20 A4 0.02009 -0.00879 0.00000 0.12742 21 A5 -0.01383 0.00341 0.00000 0.14381 22 A6 -0.00622 0.00553 -0.00098 0.14384 23 A7 -0.11769 0.03897 -0.00083 0.15226 24 A8 -0.05005 0.00408 0.00000 0.15752 25 A9 0.05111 -0.00112 0.00000 0.15996 26 A10 0.04066 -0.09969 -0.00019 0.16052 27 A11 -0.02063 0.11989 0.00000 0.17288 28 A12 0.00006 -0.00317 0.00009 0.19897 29 A13 -0.11769 0.03897 0.00008 0.34284 30 A14 -0.02063 0.11989 0.00016 0.34430 31 A15 0.04066 -0.09969 0.00000 0.34435 32 A16 0.05111 -0.00112 0.00000 0.34435 33 A17 -0.05005 0.00408 0.00000 0.34440 34 A18 0.00006 -0.00317 0.00000 0.34440 35 A19 0.02009 -0.00879 -0.00015 0.34472 36 A20 -0.00622 0.00553 0.00000 0.34599 37 A21 -0.01383 0.00341 0.00014 0.34631 38 A22 -0.03728 0.00890 -0.00013 0.38552 39 A23 0.03400 -0.00991 -0.00113 0.44759 40 A24 0.00142 0.00067 0.00012 0.48148 41 A25 0.10633 -0.08411 0.00000 0.49094 42 A26 -0.07613 -0.00975 0.00000 0.49094 43 A27 0.06524 0.07337 0.000001000.00000 44 A28 0.10633 -0.08411 0.000001000.00000 45 A29 0.06524 0.07337 0.000001000.00000 46 A30 -0.07613 -0.00975 0.000001000.00000 47 D1 0.04176 -0.02843 0.000001000.00000 48 D2 0.03994 -0.03632 0.000001000.00000 49 D3 -0.00507 -0.03687 0.000001000.00000 50 D4 -0.00690 -0.04476 0.000001000.00000 51 D5 0.05580 -0.19886 0.000001000.00000 52 D6 0.06878 -0.05123 0.000001000.00000 53 D7 -0.01017 -0.03662 0.000001000.00000 54 D8 0.05755 -0.19095 0.000001000.00000 55 D9 0.07053 -0.04333 0.000001000.00000 56 D10 -0.00842 -0.02871 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02370 -0.06012 0.000001000.00000 59 D13 0.01635 -0.10292 0.000001000.00000 60 D14 -0.01635 0.10292 0.000001000.00000 61 D15 -0.04005 0.04279 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02370 0.06012 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04005 -0.04279 0.000001000.00000 66 D20 -0.05580 0.19886 0.000001000.00000 67 D21 -0.05755 0.19095 0.000001000.00000 68 D22 0.01017 0.03662 0.000001000.00000 69 D23 0.00842 0.02871 0.000001000.00000 70 D24 -0.06878 0.05123 0.000001000.00000 71 D25 -0.07053 0.04333 0.000001000.00000 72 D26 0.00507 0.03687 0.000001000.00000 73 D27 -0.04176 0.02843 0.000001000.00000 74 D28 0.00690 0.04476 0.000001000.00000 75 D29 -0.03994 0.03632 0.000001000.00000 76 D30 0.12376 0.13915 0.000001000.00000 77 D31 0.12193 0.13126 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.05330 0.25493 0.000001000.00000 80 D34 0.09149 0.11700 0.000001000.00000 81 D35 -0.09149 -0.11700 0.000001000.00000 82 D36 -0.03819 0.13792 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.05330 -0.25493 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03819 -0.13792 0.000001000.00000 87 D41 -0.12376 -0.13915 0.000001000.00000 88 D42 -0.12193 -0.13126 0.000001000.00000 RFO step: Lambda0=3.522937126D-03 Lambda=-5.03362662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.04642854 RMS(Int)= 0.00066474 Iteration 2 RMS(Cart)= 0.00083524 RMS(Int)= 0.00020724 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 -0.00063 0.00000 -0.00354 -0.00325 2.58450 R2 2.02350 0.00015 0.00000 0.00053 0.00053 2.02403 R3 2.02856 -0.00008 0.00000 -0.00007 -0.00007 2.02849 R4 2.60579 0.00047 0.00000 0.00190 0.00197 2.60776 R5 2.03452 0.00011 0.00000 0.00160 0.00160 2.03612 R6 8.46000 -0.00487 0.00000 -0.20468 -0.20446 8.25554 R7 2.02299 0.00001 0.00000 -0.00010 -0.00010 2.02289 R8 2.02814 -0.00005 0.00000 -0.00011 -0.00011 2.02804 R9 2.60579 0.00047 0.00000 0.00190 0.00197 2.60776 R10 2.02814 -0.00005 0.00000 -0.00011 -0.00011 2.02804 R11 2.02299 0.00001 0.00000 -0.00010 -0.00010 2.02289 R12 2.58776 -0.00063 0.00000 -0.00354 -0.00325 2.58450 R13 2.03452 0.00011 0.00000 0.00160 0.00160 2.03612 R14 2.02856 -0.00008 0.00000 -0.00007 -0.00007 2.02849 R15 2.02350 0.00015 0.00000 0.00053 0.00053 2.02403 R16 10.12878 -0.00311 0.00000 0.12801 0.12765 10.25643 A1 2.11665 -0.00020 0.00000 -0.00182 -0.00205 2.11460 A2 2.11304 0.00047 0.00000 0.00411 0.00455 2.11759 A3 2.05254 -0.00027 0.00000 -0.00226 -0.00247 2.05006 A4 2.20309 0.00042 0.00000 0.00154 0.00142 2.20450 A5 2.03475 -0.00021 0.00000 -0.00162 -0.00156 2.03319 A6 2.04511 -0.00020 0.00000 0.00006 0.00012 2.04523 A7 0.84925 0.00023 0.00000 0.02340 0.02378 0.87303 A8 2.12155 -0.00054 0.00000 -0.00010 0.00017 2.12172 A9 2.10699 0.00052 0.00000 0.00026 -0.00026 2.10673 A10 1.51781 -0.00022 0.00000 -0.02645 -0.02665 1.49116 A11 2.41613 0.00005 0.00000 0.01574 0.01572 2.43185 A12 2.05453 0.00001 0.00000 -0.00022 0.00002 2.05454 A13 0.84925 0.00023 0.00000 0.02340 0.02378 0.87303 A14 2.41613 0.00005 0.00000 0.01574 0.01572 2.43185 A15 1.51781 -0.00022 0.00000 -0.02645 -0.02665 1.49116 A16 2.10699 0.00052 0.00000 0.00026 -0.00026 2.10673 A17 2.12155 -0.00054 0.00000 -0.00010 0.00017 2.12172 A18 2.05453 0.00001 0.00000 -0.00022 0.00002 2.05454 A19 2.20309 0.00042 0.00000 0.00154 0.00142 2.20450 A20 2.04511 -0.00020 0.00000 0.00006 0.00012 2.04523 A21 2.03475 -0.00021 0.00000 -0.00162 -0.00156 2.03319 A22 2.11304 0.00047 0.00000 0.00411 0.00455 2.11759 A23 2.11665 -0.00020 0.00000 -0.00182 -0.00205 2.11460 A24 2.05254 -0.00027 0.00000 -0.00226 -0.00247 2.05006 A25 0.55885 -0.00013 0.00000 -0.03644 -0.03640 0.52246 A26 1.73894 0.00032 0.00000 0.01793 0.01796 1.75690 A27 2.38628 -0.00026 0.00000 0.00215 0.00148 2.38776 A28 0.55885 -0.00013 0.00000 -0.03644 -0.03640 0.52246 A29 2.38628 -0.00026 0.00000 0.00215 0.00148 2.38776 A30 1.73894 0.00032 0.00000 0.01793 0.01796 1.75690 D1 3.08087 0.00030 0.00000 -0.01485 -0.01486 3.06601 D2 -0.03687 0.00016 0.00000 -0.01367 -0.01371 -0.05058 D3 -0.10877 0.00036 0.00000 -0.01419 -0.01427 -0.12304 D4 3.05669 0.00023 0.00000 -0.01301 -0.01313 3.04356 D5 -2.35948 0.00040 0.00000 -0.04405 -0.04420 -2.40368 D6 3.02562 -0.00037 0.00000 -0.02619 -0.02632 2.99929 D7 -0.09888 0.00013 0.00000 -0.02220 -0.02204 -0.12092 D8 0.75812 0.00053 0.00000 -0.04525 -0.04537 0.71276 D9 -0.13996 -0.00023 0.00000 -0.02739 -0.02750 -0.16745 D10 3.01873 0.00027 0.00000 -0.02340 -0.02321 2.99552 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.53736 0.00112 0.00000 0.01290 0.01321 -1.52415 D13 0.73073 0.00085 0.00000 -0.01143 -0.01138 0.71936 D14 -0.73073 -0.00085 0.00000 0.01143 0.01138 -0.71936 D15 0.87349 0.00027 0.00000 0.02434 0.02459 0.89808 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.53736 -0.00112 0.00000 -0.01290 -0.01321 1.52415 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.87349 -0.00027 0.00000 -0.02434 -0.02459 -0.89808 D20 2.35948 -0.00040 0.00000 0.04405 0.04420 2.40368 D21 -0.75812 -0.00053 0.00000 0.04525 0.04537 -0.71276 D22 0.09888 -0.00013 0.00000 0.02220 0.02204 0.12092 D23 -3.01873 -0.00027 0.00000 0.02340 0.02321 -2.99552 D24 -3.02562 0.00037 0.00000 0.02619 0.02632 -2.99929 D25 0.13996 0.00023 0.00000 0.02739 0.02750 0.16745 D26 0.10877 -0.00036 0.00000 0.01419 0.01427 0.12304 D27 -3.08087 -0.00030 0.00000 0.01485 0.01486 -3.06601 D28 -3.05669 -0.00023 0.00000 0.01301 0.01313 -3.04356 D29 0.03687 -0.00016 0.00000 0.01367 0.01371 0.05058 D30 2.15609 -0.00081 0.00000 0.00348 0.00364 2.15974 D31 -0.96164 -0.00095 0.00000 0.00466 0.00479 -0.95685 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.85305 -0.00146 0.00000 0.05136 0.05142 1.90447 D34 -0.76455 -0.00097 0.00000 0.00927 0.00928 -0.75528 D35 0.76455 0.00097 0.00000 -0.00927 -0.00928 0.75528 D36 -0.52399 -0.00049 0.00000 0.04209 0.04215 -0.48185 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.85305 0.00146 0.00000 -0.05136 -0.05142 -1.90447 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.52399 0.00049 0.00000 -0.04209 -0.04215 0.48185 D41 -2.15609 0.00081 0.00000 -0.00348 -0.00364 -2.15974 D42 0.96164 0.00095 0.00000 -0.00466 -0.00479 0.95685 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.146138 0.001800 NO RMS Displacement 0.046999 0.001200 NO Predicted change in Energy=-3.951032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356372 0.095217 0.205259 2 6 0 0.654127 0.416206 1.500946 3 6 0 1.506982 1.417077 1.919522 4 6 0 1.037956 -2.669106 3.391994 5 6 0 1.890811 -1.668235 3.810570 6 6 0 2.188567 -1.347245 5.106256 7 1 0 -0.266107 -0.744433 -0.028634 8 1 0 0.192080 -0.187927 2.264146 9 1 0 2.352859 -1.064102 3.047370 10 1 0 1.843767 -1.950880 5.924172 11 1 0 2.811046 -0.507596 5.340150 12 1 0 0.701172 0.698852 -0.612656 13 1 0 1.588345 1.688666 2.951761 14 1 0 2.099248 1.964188 1.211265 15 1 0 0.445691 -3.216217 4.100251 16 1 0 0.956594 -2.940695 2.359755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367661 0.000000 3 C 2.451513 1.379968 0.000000 4 C 4.273326 3.639030 4.368644 0.000000 5 C 4.296805 3.347932 3.639030 1.379968 0.000000 6 C 5.427468 4.296805 4.273326 2.451513 1.367661 7 H 1.071073 2.129208 3.407533 4.135897 4.499466 8 H 2.084748 1.077469 2.103276 2.853734 2.732843 9 H 3.661636 2.732843 2.853734 2.103276 1.077469 10 H 6.253385 5.155897 5.243452 2.752654 2.132936 11 H 5.723278 4.499466 4.135897 3.407533 2.129208 12 H 1.073429 2.132936 2.752654 5.243452 5.155897 13 H 3.405894 2.144011 1.070466 4.414398 3.478192 14 H 2.746401 2.137413 1.073190 5.229659 4.471502 15 H 5.113172 4.471502 5.229659 1.073190 2.137413 16 H 3.770792 3.478192 4.414398 1.070466 2.144011 6 7 8 9 10 6 C 0.000000 7 H 5.723278 0.000000 8 H 3.661636 2.403430 0.000000 9 H 2.084748 4.052527 2.459693 0.000000 10 H 1.073429 6.429851 4.385416 3.053120 0.000000 11 H 1.071073 6.192641 4.052527 2.403430 1.832971 12 H 6.253385 1.832971 3.053120 4.385416 7.145399 13 H 3.770792 4.271033 2.438026 2.858558 4.706035 14 H 5.113172 3.803798 3.062262 3.550513 6.132253 15 H 2.746401 4.864573 3.550513 3.062262 2.623429 16 H 3.405894 3.467415 2.858558 2.438026 3.804192 11 12 13 14 15 11 H 0.000000 12 H 6.429851 0.000000 13 H 3.467415 3.804192 0.000000 14 H 4.864573 2.623429 1.834738 0.000000 15 H 3.803798 6.132253 5.165517 6.157685 0.000000 16 H 4.271033 4.706035 4.709625 5.165517 1.834738 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916098 0.721231 -2.450499 2 6 0 -0.618342 1.042220 -1.154812 3 6 0 0.234513 2.043091 -0.736236 4 6 0 -0.234513 -2.043091 0.736236 5 6 0 0.618342 -1.042220 1.154812 6 6 0 0.916098 -0.721231 2.450499 7 1 0 -1.538576 -0.118419 -2.684392 8 1 0 -1.080390 0.438088 -0.391612 9 1 0 1.080390 -0.438088 0.391612 10 1 0 0.571297 -1.324866 3.268414 11 1 0 1.538576 0.118419 2.684392 12 1 0 -0.571297 1.324866 -3.268414 13 1 0 0.315876 2.314681 0.296003 14 1 0 0.826778 2.590203 -1.444493 15 1 0 -0.826778 -2.590203 1.444493 16 1 0 -0.315876 -2.314681 -0.296003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2983518 1.4546742 1.1726214 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.2999349965 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.471094622 A.U. after 10 cycles Convg = 0.9081D-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 0.001720187 0.000833340 0.003481628 2 6 -0.003524374 -0.000687789 0.000550623 3 6 0.000257292 -0.004959801 -0.000085401 4 6 -0.000257292 0.004959801 0.000085401 5 6 0.003524374 0.000687789 -0.000550623 6 6 -0.001720187 -0.000833340 -0.003481628 7 1 -0.000461066 0.000255272 -0.000125804 8 1 -0.000437676 0.000160721 0.000405387 9 1 0.000437676 -0.000160721 -0.000405387 10 1 -0.000807764 0.001241290 0.000469215 11 1 0.000461066 -0.000255272 0.000125804 12 1 0.000807764 -0.001241290 -0.000469215 13 1 -0.000763674 -0.000048241 0.000130213 14 1 0.000656016 0.000400932 0.000902052 15 1 -0.000656016 -0.000400932 -0.000902052 16 1 0.000763674 0.000048241 -0.000130213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959801 RMS 0.001564473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004727456 RMS 0.000737571 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 40 41 42 Eigenvalues --- -0.00187 0.00036 0.00393 0.00727 0.00837 Eigenvalues --- 0.01399 0.01576 0.01961 0.02277 0.02338 Eigenvalues --- 0.02353 0.02503 0.02653 0.03142 0.03622 Eigenvalues --- 0.07616 0.08952 0.10575 0.12453 0.13005 Eigenvalues --- 0.14393 0.14581 0.15291 0.15786 0.15996 Eigenvalues --- 0.16056 0.17439 0.19430 0.34283 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34473 Eigenvalues --- 0.34599 0.34634 0.38531 0.44733 0.48096 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00350 0.00074 -0.00025 0.00227 0.00385 R6 R7 R8 R9 R10 1 -0.01045 0.00064 -0.00053 0.00227 -0.00053 R11 R12 R13 R14 R15 1 0.00064 -0.00350 0.00385 -0.00025 0.00074 R16 A1 A2 A3 A4 1 0.64313 -0.01238 0.01349 -0.00135 -0.00493 A5 A6 A7 A8 A9 1 0.00081 0.00433 0.04399 0.00397 -0.00177 A10 A11 A12 A13 A14 1 -0.10608 0.12562 -0.00250 0.04399 0.12562 A15 A16 A17 A18 A19 1 -0.10608 -0.00177 0.00397 -0.00250 -0.00493 A20 A21 A22 A23 A24 1 0.00433 0.00081 0.01349 -0.01238 -0.00135 A25 A26 A27 A28 A29 1 -0.08851 -0.00626 0.06686 -0.08851 0.06686 A30 D1 D2 D3 D4 1 -0.00626 -0.02823 -0.03882 -0.03414 -0.04472 D5 D6 D7 D8 D9 1 -0.20340 -0.05251 -0.03555 -0.19279 -0.04190 D10 D11 D12 D13 D14 1 -0.02495 0.00000 -0.05213 -0.10394 0.10394 D15 D16 D17 D18 D19 1 0.05180 0.00000 0.05213 0.00000 -0.05180 D20 D21 D22 D23 D24 1 0.20340 0.19279 0.03555 0.02495 0.05251 D25 D26 D27 D28 D29 1 0.04190 0.03414 0.02823 0.04472 0.03882 D30 D31 D32 D33 D34 1 0.14530 0.13472 0.00000 0.26494 0.12206 D35 D36 D37 D38 D39 1 -0.12206 0.14289 0.00000 -0.26494 0.00000 D40 D41 D42 1 -0.14289 -0.14530 -0.13472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02947 -0.00350 -0.00381 -0.00187 2 R2 0.00028 0.00074 -0.00508 0.00036 3 R3 -0.00004 -0.00025 0.00000 0.00393 4 R4 -0.04130 0.00227 0.00041 0.00727 5 R5 -0.00101 0.00385 0.00000 0.00837 6 R6 0.69084 -0.01045 0.00000 0.01399 7 R7 -0.00346 0.00064 0.00024 0.01576 8 R8 -0.00277 -0.00053 0.00000 0.01961 9 R9 -0.04130 0.00227 0.00000 0.02277 10 R10 -0.00277 -0.00053 -0.00033 0.02338 11 R11 -0.00346 0.00064 0.00000 0.02353 12 R12 0.02947 -0.00350 0.00005 0.02503 13 R13 -0.00101 0.00385 0.00000 0.02653 14 R14 -0.00004 -0.00025 -0.00029 0.03142 15 R15 0.00028 0.00074 0.00076 0.03622 16 R16 -0.52902 0.64313 0.00000 0.07616 17 A1 0.03177 -0.01238 0.00186 0.08952 18 A2 -0.03483 0.01349 0.00000 0.10575 19 A3 0.00135 -0.00135 0.00035 0.12453 20 A4 0.02218 -0.00493 0.00000 0.13005 21 A5 -0.01501 0.00081 -0.00109 0.14393 22 A6 -0.00713 0.00433 0.00000 0.14581 23 A7 -0.11834 0.04399 -0.00071 0.15291 24 A8 -0.05160 0.00397 0.00000 0.15786 25 A9 0.05285 -0.00177 0.00000 0.15996 26 A10 0.03742 -0.10608 0.00013 0.16056 27 A11 -0.01801 0.12562 0.00000 0.17439 28 A12 0.00019 -0.00250 0.00002 0.19430 29 A13 -0.11834 0.04399 0.00009 0.34283 30 A14 -0.01801 0.12562 0.00010 0.34430 31 A15 0.03742 -0.10608 0.00000 0.34435 32 A16 0.05285 -0.00177 0.00000 0.34435 33 A17 -0.05160 0.00397 0.00000 0.34440 34 A18 0.00019 -0.00250 0.00000 0.34440 35 A19 0.02218 -0.00493 -0.00027 0.34473 36 A20 -0.00713 0.00433 0.00000 0.34599 37 A21 -0.01501 0.00081 0.00047 0.34634 38 A22 -0.03483 0.01349 -0.00007 0.38531 39 A23 0.03177 -0.01238 -0.00097 0.44733 40 A24 0.00135 -0.00135 0.00021 0.48096 41 A25 0.10457 -0.08851 0.00000 0.49094 42 A26 -0.07927 -0.00626 0.00000 0.49094 43 A27 0.07016 0.06686 0.000001000.00000 44 A28 0.10457 -0.08851 0.000001000.00000 45 A29 0.07016 0.06686 0.000001000.00000 46 A30 -0.07927 -0.00626 0.000001000.00000 47 D1 0.03920 -0.02823 0.000001000.00000 48 D2 0.03717 -0.03882 0.000001000.00000 49 D3 -0.00429 -0.03414 0.000001000.00000 50 D4 -0.00632 -0.04472 0.000001000.00000 51 D5 0.05129 -0.20340 0.000001000.00000 52 D6 0.07117 -0.05251 0.000001000.00000 53 D7 -0.01089 -0.03555 0.000001000.00000 54 D8 0.05323 -0.19279 0.000001000.00000 55 D9 0.07312 -0.04190 0.000001000.00000 56 D10 -0.00895 -0.02495 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02803 -0.05213 0.000001000.00000 59 D13 0.01076 -0.10394 0.000001000.00000 60 D14 -0.01076 0.10394 0.000001000.00000 61 D15 -0.03879 0.05180 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02803 0.05213 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03879 -0.05180 0.000001000.00000 66 D20 -0.05129 0.20340 0.000001000.00000 67 D21 -0.05323 0.19279 0.000001000.00000 68 D22 0.01089 0.03555 0.000001000.00000 69 D23 0.00895 0.02495 0.000001000.00000 70 D24 -0.07117 0.05251 0.000001000.00000 71 D25 -0.07312 0.04190 0.000001000.00000 72 D26 0.00429 0.03414 0.000001000.00000 73 D27 -0.03920 0.02823 0.000001000.00000 74 D28 0.00632 0.04472 0.000001000.00000 75 D29 -0.03717 0.03882 0.000001000.00000 76 D30 0.13347 0.14530 0.000001000.00000 77 D31 0.13144 0.13472 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.06620 0.26494 0.000001000.00000 80 D34 0.10167 0.12206 0.000001000.00000 81 D35 -0.10167 -0.12206 0.000001000.00000 82 D36 -0.03547 0.14289 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.06620 -0.26494 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03547 -0.14289 0.000001000.00000 87 D41 -0.13347 -0.14530 0.000001000.00000 88 D42 -0.13144 -0.13472 0.000001000.00000 RFO step: Lambda0=2.987532686D-03 Lambda=-4.94927375D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.04560552 RMS(Int)= 0.00113032 Iteration 2 RMS(Cart)= 0.00151367 RMS(Int)= 0.00021441 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00021441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58450 -0.00051 0.00000 -0.00323 -0.00292 2.58158 R2 2.02403 0.00010 0.00000 0.00041 0.00041 2.02445 R3 2.02849 -0.00008 0.00000 -0.00022 -0.00022 2.02827 R4 2.60776 0.00045 0.00000 0.00208 0.00217 2.60993 R5 2.03612 0.00038 0.00000 0.00258 0.00258 2.03870 R6 8.25554 -0.00473 0.00000 -0.21004 -0.20981 8.04573 R7 2.02289 0.00006 0.00000 0.00005 0.00005 2.02294 R8 2.02804 -0.00003 0.00000 -0.00008 -0.00008 2.02795 R9 2.60776 0.00045 0.00000 0.00208 0.00217 2.60993 R10 2.02804 -0.00003 0.00000 -0.00008 -0.00008 2.02795 R11 2.02289 0.00006 0.00000 0.00005 0.00005 2.02294 R12 2.58450 -0.00051 0.00000 -0.00323 -0.00292 2.58158 R13 2.03612 0.00038 0.00000 0.00258 0.00258 2.03870 R14 2.02849 -0.00008 0.00000 -0.00022 -0.00022 2.02827 R15 2.02403 0.00010 0.00000 0.00041 0.00041 2.02445 R16 10.25643 -0.00293 0.00000 0.11323 0.11285 10.36928 A1 2.11460 -0.00007 0.00000 -0.00115 -0.00139 2.11322 A2 2.11759 0.00026 0.00000 0.00331 0.00374 2.12133 A3 2.05006 -0.00018 0.00000 -0.00216 -0.00235 2.04771 A4 2.20450 0.00040 0.00000 0.00229 0.00217 2.20668 A5 2.03319 -0.00003 0.00000 -0.00071 -0.00065 2.03254 A6 2.04523 -0.00037 0.00000 -0.00161 -0.00155 2.04368 A7 0.87303 0.00020 0.00000 0.02279 0.02318 0.89621 A8 2.12172 -0.00057 0.00000 -0.00097 -0.00070 2.12102 A9 2.10673 0.00051 0.00000 0.00086 0.00032 2.10705 A10 1.49116 -0.00025 0.00000 -0.02641 -0.02660 1.46456 A11 2.43185 0.00002 0.00000 0.01553 0.01549 2.44734 A12 2.05454 0.00005 0.00000 0.00004 0.00028 2.05483 A13 0.87303 0.00020 0.00000 0.02279 0.02318 0.89621 A14 2.43185 0.00002 0.00000 0.01553 0.01549 2.44734 A15 1.49116 -0.00025 0.00000 -0.02641 -0.02660 1.46456 A16 2.10673 0.00051 0.00000 0.00086 0.00032 2.10705 A17 2.12172 -0.00057 0.00000 -0.00097 -0.00070 2.12102 A18 2.05454 0.00005 0.00000 0.00004 0.00028 2.05483 A19 2.20450 0.00040 0.00000 0.00229 0.00217 2.20668 A20 2.04523 -0.00037 0.00000 -0.00161 -0.00155 2.04368 A21 2.03319 -0.00003 0.00000 -0.00071 -0.00065 2.03254 A22 2.11759 0.00026 0.00000 0.00331 0.00374 2.12133 A23 2.11460 -0.00007 0.00000 -0.00115 -0.00139 2.11322 A24 2.05006 -0.00018 0.00000 -0.00216 -0.00235 2.04771 A25 0.52246 -0.00013 0.00000 -0.03616 -0.03611 0.48634 A26 1.75690 0.00038 0.00000 0.01876 0.01881 1.77572 A27 2.38776 -0.00035 0.00000 -0.00010 -0.00081 2.38695 A28 0.52246 -0.00013 0.00000 -0.03616 -0.03611 0.48634 A29 2.38776 -0.00035 0.00000 -0.00010 -0.00081 2.38695 A30 1.75690 0.00038 0.00000 0.01876 0.01881 1.77572 D1 3.06601 0.00023 0.00000 -0.01391 -0.01391 3.05210 D2 -0.05058 0.00015 0.00000 -0.01264 -0.01267 -0.06325 D3 -0.12304 0.00033 0.00000 -0.01394 -0.01407 -0.13711 D4 3.04356 0.00025 0.00000 -0.01267 -0.01284 3.03072 D5 -2.40368 0.00037 0.00000 -0.04441 -0.04458 -2.44826 D6 2.99929 -0.00035 0.00000 -0.02762 -0.02776 2.97153 D7 -0.12092 0.00009 0.00000 -0.02325 -0.02309 -0.14400 D8 0.71276 0.00045 0.00000 -0.04568 -0.04581 0.66694 D9 -0.16745 -0.00026 0.00000 -0.02889 -0.02899 -0.19645 D10 2.99552 0.00018 0.00000 -0.02451 -0.02432 2.97120 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.52415 0.00110 0.00000 0.01496 0.01526 -1.50889 D13 0.71936 0.00084 0.00000 -0.00978 -0.00974 0.70962 D14 -0.71936 -0.00084 0.00000 0.00978 0.00974 -0.70962 D15 0.89808 0.00026 0.00000 0.02474 0.02500 0.92308 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.52415 -0.00110 0.00000 -0.01496 -0.01526 1.50889 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.89808 -0.00026 0.00000 -0.02474 -0.02500 -0.92308 D20 2.40368 -0.00037 0.00000 0.04441 0.04458 2.44826 D21 -0.71276 -0.00045 0.00000 0.04568 0.04581 -0.66694 D22 0.12092 -0.00009 0.00000 0.02325 0.02309 0.14400 D23 -2.99552 -0.00018 0.00000 0.02451 0.02432 -2.97120 D24 -2.99929 0.00035 0.00000 0.02762 0.02776 -2.97153 D25 0.16745 0.00026 0.00000 0.02889 0.02899 0.19645 D26 0.12304 -0.00033 0.00000 0.01394 0.01407 0.13711 D27 -3.06601 -0.00023 0.00000 0.01391 0.01391 -3.05210 D28 -3.04356 -0.00025 0.00000 0.01267 0.01284 -3.03072 D29 0.05058 -0.00015 0.00000 0.01264 0.01267 0.06325 D30 2.15974 -0.00077 0.00000 0.00511 0.00529 2.16503 D31 -0.95685 -0.00085 0.00000 0.00638 0.00653 -0.95033 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.90447 -0.00122 0.00000 0.05355 0.05355 1.95802 D34 -0.75528 -0.00085 0.00000 0.01005 0.01005 -0.74523 D35 0.75528 0.00085 0.00000 -0.01005 -0.01005 0.74523 D36 -0.48185 -0.00037 0.00000 0.04350 0.04350 -0.43835 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.90447 0.00122 0.00000 -0.05355 -0.05355 -1.95802 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.48185 0.00037 0.00000 -0.04350 -0.04350 0.43835 D41 -2.15974 0.00077 0.00000 -0.00511 -0.00529 -2.16503 D42 0.95685 0.00085 0.00000 -0.00638 -0.00653 0.95033 Item Value Threshold Converged? Maximum Force 0.004727 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.148252 0.001800 NO RMS Displacement 0.046781 0.001200 NO Predicted change in Energy=-4.969899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338916 0.098564 0.179720 2 6 0 0.652860 0.374516 1.480318 3 6 0 1.513249 1.358999 1.925297 4 6 0 1.031690 -2.611028 3.386219 5 6 0 1.892078 -1.626545 3.831198 6 6 0 2.206023 -1.350592 5.131796 7 1 0 -0.278213 -0.739439 -0.074382 8 1 0 0.198817 -0.256213 2.228586 9 1 0 2.346121 -0.995816 3.082929 10 1 0 1.882488 -1.985547 5.934393 11 1 0 2.823152 -0.512590 5.385898 12 1 0 0.662451 0.733519 -0.622877 13 1 0 1.587501 1.610215 2.963246 14 1 0 2.114823 1.915583 1.232503 15 1 0 0.430116 -3.167611 4.079013 16 1 0 0.957438 -2.862243 2.348270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366114 0.000000 3 C 2.452508 1.381116 0.000000 4 C 4.254816 3.562225 4.257618 0.000000 5 C 4.326847 3.326642 3.562225 1.381116 0.000000 6 C 5.487185 4.326847 4.254816 2.452508 1.366114 7 H 1.071291 2.127178 3.407564 4.146619 4.555291 8 H 2.084070 1.078833 2.104430 2.752988 2.704313 9 H 3.695290 2.704313 2.752988 2.104430 1.078833 10 H 6.312083 5.188513 5.234040 2.758310 2.133636 11 H 5.800795 4.555291 4.146619 3.407564 2.127178 12 H 1.073315 2.133636 2.758310 5.234040 5.188513 13 H 3.404713 2.144662 1.070495 4.278635 3.364925 14 H 2.750229 2.138606 1.073145 5.128536 4.398807 15 H 5.087308 4.398807 5.128536 1.073145 2.138606 16 H 3.721768 3.364925 4.278635 1.070495 2.144662 6 7 8 9 10 6 C 0.000000 7 H 5.800795 0.000000 8 H 3.695290 2.400985 0.000000 9 H 2.084070 4.113572 2.426485 0.000000 10 H 1.073315 6.505904 4.422482 3.053747 0.000000 11 H 1.071291 6.283675 4.113572 2.400985 1.831748 12 H 6.312083 1.831748 3.053747 4.422482 7.202749 13 H 3.721768 4.269536 2.439614 2.716841 4.673782 14 H 5.087308 3.805747 3.062672 3.457430 6.113965 15 H 2.750229 4.862966 3.457430 3.062672 2.636113 16 H 3.404713 3.449982 2.716841 2.439614 3.805862 11 12 13 14 15 11 H 0.000000 12 H 6.505904 0.000000 13 H 3.449982 3.805862 0.000000 14 H 4.862966 2.636113 1.834882 0.000000 15 H 3.805747 6.113965 5.041041 6.064629 0.000000 16 H 4.269536 4.673782 4.558295 5.041041 1.834882 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933553 0.724578 -2.476038 2 6 0 -0.619609 1.000531 -1.175440 3 6 0 0.240779 1.985014 -0.730461 4 6 0 -0.240779 -1.985014 0.730461 5 6 0 0.619609 -1.000531 1.175440 6 6 0 0.933553 -0.724578 2.476038 7 1 0 -1.550682 -0.113425 -2.730140 8 1 0 -1.073652 0.369801 -0.427172 9 1 0 1.073652 -0.369801 0.427172 10 1 0 0.610018 -1.359533 3.278635 11 1 0 1.550682 0.113425 2.730140 12 1 0 -0.610018 1.359533 -3.278635 13 1 0 0.315031 2.236229 0.307488 14 1 0 0.842354 2.541597 -1.423255 15 1 0 -0.842354 -2.541597 1.423255 16 1 0 -0.315031 -2.236229 -0.307488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4679564 1.4569714 1.1797922 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.8552518484 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.471575194 A.U. after 11 cycles Convg = 0.6146D-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 0.001554199 0.000496059 0.003427303 2 6 -0.003404445 -0.000424490 0.000112283 3 6 0.000176486 -0.004821848 -0.000077175 4 6 -0.000176486 0.004821848 0.000077175 5 6 0.003404445 0.000424490 -0.000112283 6 6 -0.001554199 -0.000496059 -0.003427303 7 1 -0.000389086 0.000225975 -0.000110799 8 1 -0.000332473 0.000044027 0.000580415 9 1 0.000332473 -0.000044027 -0.000580415 10 1 -0.000837974 0.000888199 0.000341851 11 1 0.000389086 -0.000225975 0.000110799 12 1 0.000837974 -0.000888199 -0.000341851 13 1 -0.000822518 0.000034232 0.000082450 14 1 0.000693404 0.000308452 0.000885822 15 1 -0.000693404 -0.000308452 -0.000885822 16 1 0.000822518 -0.000034232 -0.000082450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821848 RMS 0.001497158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004422793 RMS 0.000697408 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 41 42 43 Eigenvalues --- -0.00160 0.00069 0.00393 0.00722 0.00820 Eigenvalues --- 0.01329 0.01559 0.01878 0.02281 0.02340 Eigenvalues --- 0.02353 0.02514 0.02663 0.03171 0.03631 Eigenvalues --- 0.07444 0.08589 0.10592 0.12696 0.13282 Eigenvalues --- 0.14389 0.14774 0.15365 0.15815 0.15996 Eigenvalues --- 0.16062 0.17621 0.18940 0.34281 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34474 Eigenvalues --- 0.34599 0.34638 0.38508 0.44690 0.48045 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00283 0.00064 -0.00020 0.00197 0.00435 R6 R7 R8 R9 R10 1 0.04284 0.00064 -0.00062 0.00197 -0.00062 R11 R12 R13 R14 R15 1 0.00064 -0.00283 0.00435 -0.00020 0.00064 R16 A1 A2 A3 A4 1 0.62320 -0.01325 0.01491 -0.00184 -0.00516 A5 A6 A7 A8 A9 1 0.00218 0.00324 0.04158 0.00396 -0.00183 A10 A11 A12 A13 A14 1 -0.10428 0.12835 -0.00256 0.04158 0.12835 A15 A16 A17 A18 A19 1 -0.10428 -0.00183 0.00396 -0.00256 -0.00516 A20 A21 A22 A23 A24 1 0.00324 0.00218 0.01491 -0.01325 -0.00184 A25 A26 A27 A28 A29 1 -0.08274 -0.01064 0.06433 -0.08274 0.06433 A30 D1 D2 D3 D4 1 -0.01064 -0.02697 -0.03928 -0.03152 -0.04383 D5 D6 D7 D8 D9 1 -0.20180 -0.05262 -0.03284 -0.18944 -0.04026 D10 D11 D12 D13 D14 1 -0.02048 0.00000 -0.04846 -0.10209 0.10209 D15 D16 D17 D18 D19 1 0.05363 0.00000 0.04846 0.00000 -0.05363 D20 D21 D22 D23 D24 1 0.20180 0.18944 0.03284 0.02048 0.05262 D25 D26 D27 D28 D29 1 0.04026 0.03152 0.02697 0.04383 0.03928 D30 D31 D32 D33 D34 1 0.15964 0.14733 0.00000 0.27530 0.13498 D35 D36 D37 D38 D39 1 -0.13498 0.14032 0.00000 -0.27530 0.00000 D40 D41 D42 1 -0.14032 -0.15964 -0.14733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02599 -0.00283 -0.00378 -0.00160 2 R2 0.00008 0.00064 -0.00469 0.00069 3 R3 -0.00025 -0.00020 0.00000 0.00393 4 R4 -0.04084 0.00197 0.00039 0.00722 5 R5 -0.00106 0.00435 0.00000 0.00820 6 R6 0.69214 0.04284 0.00000 0.01329 7 R7 -0.00372 0.00064 0.00019 0.01559 8 R8 -0.00301 -0.00062 0.00000 0.01878 9 R9 -0.04084 0.00197 0.00000 0.02281 10 R10 -0.00301 -0.00062 -0.00032 0.02340 11 R11 -0.00372 0.00064 0.00000 0.02353 12 R12 0.02599 -0.00283 -0.00001 0.02514 13 R13 -0.00106 0.00435 0.00000 0.02663 14 R14 -0.00025 -0.00020 -0.00046 0.03171 15 R15 0.00008 0.00064 0.00043 0.03631 16 R16 -0.50951 0.62320 0.00000 0.07444 17 A1 0.02936 -0.01325 0.00168 0.08589 18 A2 -0.03211 0.01491 0.00000 0.10592 19 A3 0.00119 -0.00184 -0.00004 0.12696 20 A4 0.02315 -0.00516 0.00000 0.13282 21 A5 -0.01559 0.00218 -0.00093 0.14389 22 A6 -0.00751 0.00324 0.00000 0.14774 23 A7 -0.11881 0.04158 -0.00058 0.15365 24 A8 -0.05310 0.00396 0.00000 0.15815 25 A9 0.05456 -0.00183 0.00000 0.15996 26 A10 0.03426 -0.10428 0.00038 0.16062 27 A11 -0.01560 0.12835 0.00000 0.17621 28 A12 0.00037 -0.00256 -0.00008 0.18940 29 A13 -0.11881 0.04158 0.00005 0.34281 30 A14 -0.01560 0.12835 0.00010 0.34430 31 A15 0.03426 -0.10428 0.00000 0.34435 32 A16 0.05456 -0.00183 0.00000 0.34435 33 A17 -0.05310 0.00396 0.00000 0.34440 34 A18 0.00037 -0.00256 0.00000 0.34440 35 A19 0.02315 -0.00516 -0.00034 0.34474 36 A20 -0.00751 0.00324 0.00000 0.34599 37 A21 -0.01559 0.00218 0.00062 0.34638 38 A22 -0.03211 0.01491 -0.00007 0.38508 39 A23 0.02936 -0.01325 -0.00109 0.44690 40 A24 0.00119 -0.00184 -0.00006 0.48045 41 A25 0.10251 -0.08274 0.00000 0.49094 42 A26 -0.08185 -0.01064 0.00000 0.49094 43 A27 0.07451 0.06433 0.000001000.00000 44 A28 0.10251 -0.08274 0.000001000.00000 45 A29 0.07451 0.06433 0.000001000.00000 46 A30 -0.08185 -0.01064 0.000001000.00000 47 D1 0.03671 -0.02697 0.000001000.00000 48 D2 0.03463 -0.03928 0.000001000.00000 49 D3 -0.00335 -0.03152 0.000001000.00000 50 D4 -0.00543 -0.04383 0.000001000.00000 51 D5 0.04730 -0.20180 0.000001000.00000 52 D6 0.07339 -0.05262 0.000001000.00000 53 D7 -0.01166 -0.03284 0.000001000.00000 54 D8 0.04930 -0.18944 0.000001000.00000 55 D9 0.07538 -0.04026 0.000001000.00000 56 D10 -0.00966 -0.02048 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03172 -0.04846 0.000001000.00000 59 D13 0.00568 -0.10209 0.000001000.00000 60 D14 -0.00568 0.10209 0.000001000.00000 61 D15 -0.03740 0.05363 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03172 0.04846 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03740 -0.05363 0.000001000.00000 66 D20 -0.04730 0.20180 0.000001000.00000 67 D21 -0.04930 0.18944 0.000001000.00000 68 D22 0.01166 0.03284 0.000001000.00000 69 D23 0.00966 0.02048 0.000001000.00000 70 D24 -0.07339 0.05262 0.000001000.00000 71 D25 -0.07538 0.04026 0.000001000.00000 72 D26 0.00335 0.03152 0.000001000.00000 73 D27 -0.03671 0.02697 0.000001000.00000 74 D28 0.00543 0.04383 0.000001000.00000 75 D29 -0.03463 0.03928 0.000001000.00000 76 D30 0.14330 0.15964 0.000001000.00000 77 D31 0.14121 0.14733 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.08003 0.27530 0.000001000.00000 80 D34 0.11216 0.13498 0.000001000.00000 81 D35 -0.11216 -0.13498 0.000001000.00000 82 D36 -0.03214 0.14032 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.08003 -0.27530 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03214 -0.14032 0.000001000.00000 87 D41 -0.14330 -0.15964 0.000001000.00000 88 D42 -0.14121 -0.14733 0.000001000.00000 RFO step: Lambda0=3.063587446D-03 Lambda=-4.39333151D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.244 Iteration 1 RMS(Cart)= 0.04571921 RMS(Int)= 0.00053388 Iteration 2 RMS(Cart)= 0.00069332 RMS(Int)= 0.00027370 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58158 -0.00068 0.00000 -0.00349 -0.00315 2.57843 R2 2.02445 0.00007 0.00000 0.00039 0.00039 2.02484 R3 2.02827 -0.00002 0.00000 -0.00021 -0.00021 2.02806 R4 2.60993 0.00028 0.00000 0.00186 0.00202 2.61195 R5 2.03870 0.00052 0.00000 0.00311 0.00311 2.04181 R6 8.04573 -0.00442 0.00000 -0.19245 -0.19223 7.85350 R7 2.02294 0.00003 0.00000 0.00004 0.00004 2.02298 R8 2.02795 -0.00002 0.00000 -0.00015 -0.00015 2.02780 R9 2.60993 0.00028 0.00000 0.00186 0.00202 2.61195 R10 2.02795 -0.00002 0.00000 -0.00015 -0.00015 2.02780 R11 2.02294 0.00003 0.00000 0.00004 0.00004 2.02298 R12 2.58158 -0.00068 0.00000 -0.00349 -0.00315 2.57843 R13 2.03870 0.00052 0.00000 0.00311 0.00311 2.04181 R14 2.02827 -0.00002 0.00000 -0.00021 -0.00021 2.02806 R15 2.02445 0.00007 0.00000 0.00039 0.00039 2.02484 R16 10.36928 -0.00284 0.00000 0.11500 0.11459 10.48386 A1 2.11322 0.00001 0.00000 -0.00091 -0.00130 2.11191 A2 2.12133 0.00007 0.00000 0.00284 0.00344 2.12477 A3 2.04771 -0.00008 0.00000 -0.00192 -0.00213 2.04557 A4 2.20668 0.00033 0.00000 0.00245 0.00222 2.20889 A5 2.03254 0.00012 0.00000 0.00015 0.00026 2.03281 A6 2.04368 -0.00045 0.00000 -0.00260 -0.00249 2.04120 A7 0.89621 0.00022 0.00000 0.02174 0.02222 0.91843 A8 2.12102 -0.00053 0.00000 -0.00135 -0.00103 2.12000 A9 2.10705 0.00046 0.00000 0.00129 0.00059 2.10765 A10 1.46456 -0.00022 0.00000 -0.02727 -0.02743 1.43714 A11 2.44734 -0.00004 0.00000 0.01915 0.01904 2.46639 A12 2.05483 0.00006 0.00000 -0.00008 0.00026 2.05509 A13 0.89621 0.00022 0.00000 0.02174 0.02222 0.91843 A14 2.44734 -0.00004 0.00000 0.01915 0.01904 2.46639 A15 1.46456 -0.00022 0.00000 -0.02727 -0.02743 1.43714 A16 2.10705 0.00046 0.00000 0.00129 0.00059 2.10765 A17 2.12102 -0.00053 0.00000 -0.00135 -0.00103 2.12000 A18 2.05483 0.00006 0.00000 -0.00008 0.00026 2.05509 A19 2.20668 0.00033 0.00000 0.00245 0.00222 2.20889 A20 2.04368 -0.00045 0.00000 -0.00260 -0.00249 2.04120 A21 2.03254 0.00012 0.00000 0.00015 0.00026 2.03281 A22 2.12133 0.00007 0.00000 0.00284 0.00344 2.12477 A23 2.11322 0.00001 0.00000 -0.00091 -0.00130 2.11191 A24 2.04771 -0.00008 0.00000 -0.00192 -0.00213 2.04557 A25 0.48634 -0.00011 0.00000 -0.03608 -0.03605 0.45030 A26 1.77572 0.00038 0.00000 0.01671 0.01685 1.79256 A27 2.38695 -0.00042 0.00000 0.00102 0.00013 2.38709 A28 0.48634 -0.00011 0.00000 -0.03608 -0.03605 0.45030 A29 2.38695 -0.00042 0.00000 0.00102 0.00013 2.38709 A30 1.77572 0.00038 0.00000 0.01671 0.01685 1.79256 D1 3.05210 0.00016 0.00000 -0.01452 -0.01447 3.03763 D2 -0.06325 0.00011 0.00000 -0.01417 -0.01414 -0.07739 D3 -0.13711 0.00028 0.00000 -0.01444 -0.01458 -0.15169 D4 3.03072 0.00022 0.00000 -0.01409 -0.01424 3.01647 D5 -2.44826 0.00032 0.00000 -0.04978 -0.04982 -2.49808 D6 2.97153 -0.00041 0.00000 -0.03073 -0.03086 2.94067 D7 -0.14400 0.00003 0.00000 -0.02418 -0.02395 -0.16796 D8 0.66694 0.00038 0.00000 -0.05010 -0.05011 0.61683 D9 -0.19645 -0.00035 0.00000 -0.03104 -0.03116 -0.22760 D10 2.97120 0.00009 0.00000 -0.02450 -0.02425 2.94695 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.50889 0.00108 0.00000 0.01339 0.01379 -1.49510 D13 0.70962 0.00084 0.00000 -0.01078 -0.01069 0.69893 D14 -0.70962 -0.00084 0.00000 0.01078 0.01069 -0.69893 D15 0.92308 0.00024 0.00000 0.02417 0.02449 0.94757 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.50889 -0.00108 0.00000 -0.01339 -0.01379 1.49510 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.92308 -0.00024 0.00000 -0.02417 -0.02449 -0.94757 D20 2.44826 -0.00032 0.00000 0.04978 0.04982 2.49808 D21 -0.66694 -0.00038 0.00000 0.05010 0.05011 -0.61683 D22 0.14400 -0.00003 0.00000 0.02418 0.02395 0.16796 D23 -2.97120 -0.00009 0.00000 0.02450 0.02425 -2.94695 D24 -2.97153 0.00041 0.00000 0.03073 0.03086 -2.94067 D25 0.19645 0.00035 0.00000 0.03104 0.03116 0.22760 D26 0.13711 -0.00028 0.00000 0.01444 0.01458 0.15169 D27 -3.05210 -0.00016 0.00000 0.01452 0.01447 -3.03763 D28 -3.03072 -0.00022 0.00000 0.01409 0.01424 -3.01647 D29 0.06325 -0.00011 0.00000 0.01417 0.01414 0.07739 D30 2.16503 -0.00074 0.00000 0.01376 0.01403 2.17906 D31 -0.95033 -0.00079 0.00000 0.01411 0.01436 -0.93597 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.95802 -0.00103 0.00000 0.06364 0.06371 2.02173 D34 -0.74523 -0.00074 0.00000 0.01755 0.01765 -0.72757 D35 0.74523 0.00074 0.00000 -0.01755 -0.01765 0.72757 D36 -0.43835 -0.00029 0.00000 0.04609 0.04606 -0.39229 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.95802 0.00103 0.00000 -0.06364 -0.06371 -2.02173 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.43835 0.00029 0.00000 -0.04609 -0.04606 0.39229 D41 -2.16503 0.00074 0.00000 -0.01376 -0.01403 -2.17906 D42 0.95033 0.00079 0.00000 -0.01411 -0.01436 0.93597 Item Value Threshold Converged? Maximum Force 0.004423 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.140708 0.001800 NO RMS Displacement 0.045824 0.001200 NO Predicted change in Energy=-3.364803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322176 0.104082 0.154062 2 6 0 0.654492 0.334560 1.457197 3 6 0 1.520390 1.304082 1.926971 4 6 0 1.024549 -2.556110 3.384545 5 6 0 1.890447 -1.586589 3.854319 6 6 0 2.222762 -1.356111 5.157454 7 1 0 -0.287021 -0.733595 -0.120319 8 1 0 0.211929 -0.323795 2.190779 9 1 0 2.333010 -0.928233 3.120737 10 1 0 1.924717 -2.024128 5.942747 11 1 0 2.831960 -0.518434 5.431835 12 1 0 0.620221 0.772100 -0.631231 13 1 0 1.587132 1.535755 2.969985 14 1 0 2.128449 1.871824 1.249177 15 1 0 0.416490 -3.123852 4.062339 16 1 0 0.957806 -2.787784 2.341531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364447 0.000000 3 C 2.453349 1.382186 0.000000 4 C 4.243344 3.493936 4.155895 0.000000 5 C 4.360016 3.311282 3.493936 1.382186 0.000000 6 C 5.547822 4.360016 4.243344 2.453349 1.364447 7 H 1.071499 2.125079 3.407383 4.162433 4.611585 8 H 2.084095 1.080480 2.105148 2.658694 2.679446 9 H 3.729650 2.679446 2.658694 2.105148 1.080480 10 H 6.372307 5.224657 5.231340 2.763640 2.134044 11 H 5.877196 4.611585 4.162433 3.407383 2.125079 12 H 1.073202 2.134044 2.763640 5.231340 5.224657 13 H 3.402826 2.145044 1.070516 4.151111 3.259306 14 H 2.754416 2.139859 1.073066 5.038352 4.336361 15 H 5.069821 4.336361 5.038352 1.073066 2.139859 16 H 3.681296 3.259306 4.151111 1.070516 2.145044 6 7 8 9 10 6 C 0.000000 7 H 5.877196 0.000000 8 H 3.729650 2.399597 0.000000 9 H 2.084095 4.172157 2.393564 0.000000 10 H 1.073202 6.581644 4.461170 3.054739 0.000000 11 H 1.071499 6.371873 4.172157 2.399597 1.830638 12 H 6.372307 1.830638 3.054739 4.461170 7.262078 13 H 3.681296 4.267597 2.440548 2.578817 4.650167 14 H 5.069821 3.807653 3.062745 3.374151 6.103240 15 H 2.754416 4.868561 3.374151 3.062745 2.649542 16 H 3.402826 3.439476 2.578817 2.440548 3.806158 11 12 13 14 15 11 H 0.000000 12 H 6.581644 0.000000 13 H 3.439476 3.806158 0.000000 14 H 4.868561 2.649542 1.834978 0.000000 15 H 3.807653 6.103240 4.927026 5.983432 0.000000 16 H 4.267597 4.650167 4.414068 4.927026 1.834978 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950293 0.730097 -2.501696 2 6 0 -0.617977 0.960574 -1.198561 3 6 0 0.247921 1.930096 -0.728787 4 6 0 -0.247921 -1.930096 0.728787 5 6 0 0.617977 -0.960574 1.198561 6 6 0 0.950293 -0.730097 2.501696 7 1 0 -1.559491 -0.107581 -2.776077 8 1 0 -1.060540 0.302219 -0.464979 9 1 0 1.060540 -0.302219 0.464979 10 1 0 0.652248 -1.398114 3.286989 11 1 0 1.559491 0.107581 2.776077 12 1 0 -0.652248 1.398114 -3.286989 13 1 0 0.314663 2.161769 0.314227 14 1 0 0.855979 2.497838 -1.406581 15 1 0 -0.855979 -2.497838 1.406581 16 1 0 -0.314663 -2.161769 -0.314227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6609932 1.4541331 1.1837986 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 199.3484594610 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.471886256 A.U. after 11 cycles Convg = 0.6897D-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 0.001377000 0.000098895 0.003352354 2 6 -0.003191265 -0.000123909 -0.000337107 3 6 0.000035248 -0.004562865 0.000064488 4 6 -0.000035248 0.004562865 -0.000064488 5 6 0.003191265 0.000123909 0.000337107 6 6 -0.001377000 -0.000098895 -0.003352354 7 1 -0.000351229 0.000215992 -0.000116996 8 1 -0.000287413 -0.000061389 0.000792820 9 1 0.000287413 0.000061389 -0.000792820 10 1 -0.000877419 0.000584850 0.000209629 11 1 0.000351229 -0.000215992 0.000116996 12 1 0.000877419 -0.000584850 -0.000209629 13 1 -0.000869931 0.000185353 0.000021203 14 1 0.000755077 0.000200500 0.000841080 15 1 -0.000755077 -0.000200500 -0.000841080 16 1 0.000869931 -0.000185353 -0.000021203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562865 RMS 0.001420773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004017419 RMS 0.000664472 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 Eigenvalues --- -0.00104 0.00099 0.00394 0.00716 0.00802 Eigenvalues --- 0.01263 0.01544 0.01787 0.02271 0.02335 Eigenvalues --- 0.02353 0.02520 0.02660 0.03189 0.03654 Eigenvalues --- 0.07288 0.08219 0.10639 0.12912 0.13582 Eigenvalues --- 0.14387 0.14975 0.15449 0.15857 0.15996 Eigenvalues --- 0.16075 0.17846 0.18468 0.34280 0.34430 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34476 Eigenvalues --- 0.34599 0.34650 0.38484 0.44621 0.48003 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00106 0.00053 -0.00014 0.00146 0.00456 R6 R7 R8 R9 R10 1 0.16567 0.00067 -0.00059 0.00146 -0.00059 R11 R12 R13 R14 R15 1 0.00067 -0.00106 0.00456 -0.00014 0.00053 R16 A1 A2 A3 A4 1 0.60498 -0.01460 0.01559 -0.00119 -0.00550 A5 A6 A7 A8 A9 1 0.00389 0.00198 0.03521 0.00379 -0.00161 A10 A11 A12 A13 A14 1 -0.09733 0.12974 -0.00285 0.03521 0.12974 A15 A16 A17 A18 A19 1 -0.09733 -0.00161 0.00379 -0.00285 -0.00550 A20 A21 A22 A23 A24 1 0.00198 0.00389 0.01559 -0.01460 -0.00119 A25 A26 A27 A28 A29 1 -0.06875 -0.01963 0.06327 -0.06875 0.06327 A30 D1 D2 D3 D4 1 -0.01963 -0.01818 -0.03514 -0.02311 -0.04007 D5 D6 D7 D8 D9 1 -0.19316 -0.04959 -0.02529 -0.17611 -0.03253 D10 D11 D12 D13 D14 1 -0.00823 0.00000 -0.04784 -0.09816 0.09816 D15 D16 D17 D18 D19 1 0.05032 0.00000 0.04784 0.00000 -0.05032 D20 D21 D22 D23 D24 1 0.19316 0.17611 0.02529 0.00823 0.04959 D25 D26 D27 D28 D29 1 0.03253 0.02311 0.01818 0.04007 0.03514 D30 D31 D32 D33 D34 1 0.17955 0.16260 0.00000 0.27870 0.14817 D35 D36 D37 D38 D39 1 -0.14817 0.13053 0.00000 -0.27870 0.00000 D40 D41 D42 1 -0.13053 -0.17955 -0.16260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02208 -0.00106 -0.00415 -0.00104 2 R2 -0.00010 0.00053 -0.00391 0.00099 3 R3 -0.00044 -0.00014 0.00000 0.00394 4 R4 -0.04038 0.00146 0.00034 0.00716 5 R5 -0.00104 0.00456 0.00000 0.00802 6 R6 0.69125 0.16567 0.00000 0.01263 7 R7 -0.00396 0.00067 0.00017 0.01544 8 R8 -0.00322 -0.00059 0.00000 0.01787 9 R9 -0.04038 0.00146 0.00000 0.02271 10 R10 -0.00322 -0.00059 -0.00041 0.02335 11 R11 -0.00396 0.00067 0.00000 0.02353 12 R12 0.02208 -0.00106 -0.00001 0.02520 13 R13 -0.00104 0.00456 0.00000 0.02660 14 R14 -0.00044 -0.00014 -0.00065 0.03189 15 R15 -0.00010 0.00053 -0.00003 0.03654 16 R16 -0.49060 0.60498 0.00000 0.07288 17 A1 0.02704 -0.01460 0.00148 0.08219 18 A2 -0.02949 0.01559 0.00000 0.10639 19 A3 0.00103 -0.00119 -0.00040 0.12912 20 A4 0.02312 -0.00550 0.00000 0.13582 21 A5 -0.01565 0.00389 -0.00066 0.14387 22 A6 -0.00742 0.00198 0.00000 0.14975 23 A7 -0.11925 0.03521 -0.00045 0.15449 24 A8 -0.05474 0.00379 0.00000 0.15857 25 A9 0.05674 -0.00161 0.00000 0.15996 26 A10 0.03137 -0.09733 0.00066 0.16075 27 A11 -0.01346 0.12974 0.00000 0.17846 28 A12 0.00039 -0.00285 0.00004 0.18468 29 A13 -0.11925 0.03521 0.00002 0.34280 30 A14 -0.01346 0.12974 0.00011 0.34430 31 A15 0.03137 -0.09733 0.00000 0.34435 32 A16 0.05674 -0.00161 0.00000 0.34435 33 A17 -0.05474 0.00379 0.00000 0.34440 34 A18 0.00039 -0.00285 0.00000 0.34440 35 A19 0.02312 -0.00550 -0.00039 0.34476 36 A20 -0.00742 0.00198 0.00000 0.34599 37 A21 -0.01565 0.00389 0.00084 0.34650 38 A22 -0.02949 0.01559 -0.00003 0.38484 39 A23 0.02704 -0.01460 -0.00115 0.44621 40 A24 0.00103 -0.00119 -0.00017 0.48003 41 A25 0.10059 -0.06875 0.00000 0.49094 42 A26 -0.08397 -0.01963 0.00000 0.49094 43 A27 0.07837 0.06327 0.000001000.00000 44 A28 0.10059 -0.06875 0.000001000.00000 45 A29 0.07837 0.06327 0.000001000.00000 46 A30 -0.08397 -0.01963 0.000001000.00000 47 D1 0.03426 -0.01818 0.000001000.00000 48 D2 0.03215 -0.03514 0.000001000.00000 49 D3 -0.00224 -0.02311 0.000001000.00000 50 D4 -0.00434 -0.04007 0.000001000.00000 51 D5 0.04350 -0.19316 0.000001000.00000 52 D6 0.07500 -0.04959 0.000001000.00000 53 D7 -0.01257 -0.02529 0.000001000.00000 54 D8 0.04551 -0.17611 0.000001000.00000 55 D9 0.07700 -0.03253 0.000001000.00000 56 D10 -0.01057 -0.00823 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03495 -0.04784 0.000001000.00000 59 D13 0.00109 -0.09816 0.000001000.00000 60 D14 -0.00109 0.09816 0.000001000.00000 61 D15 -0.03605 0.05032 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03495 0.04784 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03605 -0.05032 0.000001000.00000 66 D20 -0.04350 0.19316 0.000001000.00000 67 D21 -0.04551 0.17611 0.000001000.00000 68 D22 0.01257 0.02529 0.000001000.00000 69 D23 0.01057 0.00823 0.000001000.00000 70 D24 -0.07500 0.04959 0.000001000.00000 71 D25 -0.07700 0.03253 0.000001000.00000 72 D26 0.00224 0.02311 0.000001000.00000 73 D27 -0.03426 0.01818 0.000001000.00000 74 D28 0.00434 0.04007 0.000001000.00000 75 D29 -0.03215 0.03514 0.000001000.00000 76 D30 0.15275 0.17955 0.000001000.00000 77 D31 0.15064 0.16260 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09433 0.27870 0.000001000.00000 80 D34 0.12244 0.14817 0.000001000.00000 81 D35 -0.12244 -0.14817 0.000001000.00000 82 D36 -0.02810 0.13053 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09433 -0.27870 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02810 -0.13053 0.000001000.00000 87 D41 -0.15275 -0.17955 0.000001000.00000 88 D42 -0.15064 -0.16260 0.000001000.00000 RFO step: Lambda0=3.663064327D-03 Lambda=-3.48359069D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Iteration 1 RMS(Cart)= 0.04345559 RMS(Int)= 0.00068482 Iteration 2 RMS(Cart)= 0.00080679 RMS(Int)= 0.00038290 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00038290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57843 -0.00075 0.00000 -0.00314 -0.00284 2.57559 R2 2.02484 0.00006 0.00000 0.00037 0.00037 2.02521 R3 2.02806 0.00003 0.00000 -0.00026 -0.00026 2.02780 R4 2.61195 0.00017 0.00000 0.00168 0.00200 2.61396 R5 2.04181 0.00069 0.00000 0.00374 0.00374 2.04555 R6 7.85350 -0.00402 0.00000 -0.14762 -0.14748 7.70602 R7 2.02298 0.00001 0.00000 0.00006 0.00006 2.02304 R8 2.02780 0.00000 0.00000 -0.00015 -0.00015 2.02765 R9 2.61195 0.00017 0.00000 0.00168 0.00200 2.61396 R10 2.02780 0.00000 0.00000 -0.00015 -0.00015 2.02765 R11 2.02298 0.00001 0.00000 0.00006 0.00006 2.02304 R12 2.57843 -0.00075 0.00000 -0.00314 -0.00284 2.57559 R13 2.04181 0.00069 0.00000 0.00374 0.00374 2.04555 R14 2.02806 0.00003 0.00000 -0.00026 -0.00026 2.02780 R15 2.02484 0.00006 0.00000 0.00037 0.00037 2.02521 R16 10.48386 -0.00280 0.00000 0.13127 0.13087 10.61473 A1 2.11191 0.00011 0.00000 -0.00117 -0.00178 2.11013 A2 2.12477 -0.00013 0.00000 0.00252 0.00339 2.12815 A3 2.04557 0.00002 0.00000 -0.00140 -0.00166 2.04392 A4 2.20889 0.00037 0.00000 0.00270 0.00217 2.21107 A5 2.03281 0.00024 0.00000 0.00113 0.00139 2.03419 A6 2.04120 -0.00060 0.00000 -0.00378 -0.00351 2.03769 A7 0.91843 0.00023 0.00000 0.02035 0.02097 0.93940 A8 2.12000 -0.00044 0.00000 -0.00147 -0.00107 2.11892 A9 2.10765 0.00038 0.00000 0.00157 0.00065 2.10829 A10 1.43714 -0.00011 0.00000 -0.02839 -0.02844 1.40869 A11 2.46639 -0.00017 0.00000 0.02482 0.02455 2.49094 A12 2.05509 0.00005 0.00000 -0.00036 0.00010 2.05520 A13 0.91843 0.00023 0.00000 0.02035 0.02097 0.93940 A14 2.46639 -0.00017 0.00000 0.02482 0.02455 2.49094 A15 1.43714 -0.00011 0.00000 -0.02839 -0.02844 1.40869 A16 2.10765 0.00038 0.00000 0.00157 0.00065 2.10829 A17 2.12000 -0.00044 0.00000 -0.00147 -0.00107 2.11892 A18 2.05509 0.00005 0.00000 -0.00036 0.00010 2.05520 A19 2.20889 0.00037 0.00000 0.00270 0.00217 2.21107 A20 2.04120 -0.00060 0.00000 -0.00378 -0.00351 2.03769 A21 2.03281 0.00024 0.00000 0.00113 0.00139 2.03419 A22 2.12477 -0.00013 0.00000 0.00252 0.00339 2.12815 A23 2.11191 0.00011 0.00000 -0.00117 -0.00178 2.11013 A24 2.04557 0.00002 0.00000 -0.00140 -0.00166 2.04392 A25 0.45030 -0.00005 0.00000 -0.03484 -0.03483 0.41547 A26 1.79256 0.00038 0.00000 0.01302 0.01327 1.80583 A27 2.38709 -0.00050 0.00000 0.00364 0.00252 2.38961 A28 0.45030 -0.00005 0.00000 -0.03484 -0.03483 0.41547 A29 2.38709 -0.00050 0.00000 0.00364 0.00252 2.38961 A30 1.79256 0.00038 0.00000 0.01302 0.01327 1.80583 D1 3.03763 0.00014 0.00000 -0.01217 -0.01206 3.02557 D2 -0.07739 0.00008 0.00000 -0.01475 -0.01462 -0.09201 D3 -0.15169 0.00024 0.00000 -0.01339 -0.01349 -0.16518 D4 3.01647 0.00018 0.00000 -0.01597 -0.01605 3.00042 D5 -2.49808 0.00033 0.00000 -0.05734 -0.05705 -2.55512 D6 2.94067 -0.00049 0.00000 -0.03459 -0.03466 2.90601 D7 -0.16796 -0.00005 0.00000 -0.02483 -0.02446 -0.19242 D8 0.61683 0.00040 0.00000 -0.05468 -0.05442 0.56242 D9 -0.22760 -0.00042 0.00000 -0.03193 -0.03203 -0.25964 D10 2.94695 0.00002 0.00000 -0.02218 -0.02183 2.92512 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.49510 0.00105 0.00000 0.01037 0.01095 -1.48415 D13 0.69893 0.00085 0.00000 -0.01302 -0.01282 0.68611 D14 -0.69893 -0.00085 0.00000 0.01302 0.01282 -0.68611 D15 0.94757 0.00020 0.00000 0.02339 0.02376 0.97134 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.49510 -0.00105 0.00000 -0.01037 -0.01095 1.48415 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.94757 -0.00020 0.00000 -0.02339 -0.02376 -0.97134 D20 2.49808 -0.00033 0.00000 0.05734 0.05705 2.55512 D21 -0.61683 -0.00040 0.00000 0.05468 0.05442 -0.56242 D22 0.16796 0.00005 0.00000 0.02483 0.02446 0.19242 D23 -2.94695 -0.00002 0.00000 0.02218 0.02183 -2.92512 D24 -2.94067 0.00049 0.00000 0.03459 0.03466 -2.90601 D25 0.22760 0.00042 0.00000 0.03193 0.03203 0.25964 D26 0.15169 -0.00024 0.00000 0.01339 0.01349 0.16518 D27 -3.03763 -0.00014 0.00000 0.01217 0.01206 -3.02557 D28 -3.01647 -0.00018 0.00000 0.01597 0.01605 -3.00042 D29 0.07739 -0.00008 0.00000 0.01475 0.01462 0.09201 D30 2.17906 -0.00068 0.00000 0.02894 0.02938 2.20843 D31 -0.93597 -0.00074 0.00000 0.02636 0.02682 -0.90915 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.02173 -0.00088 0.00000 0.07832 0.07856 2.10029 D34 -0.72757 -0.00065 0.00000 0.02837 0.02868 -0.69889 D35 0.72757 0.00065 0.00000 -0.02837 -0.02868 0.69889 D36 -0.39229 -0.00023 0.00000 0.04995 0.04988 -0.34241 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.02173 0.00088 0.00000 -0.07832 -0.07856 -2.10029 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.39229 0.00023 0.00000 -0.04995 -0.04988 0.34241 D41 -2.17906 0.00068 0.00000 -0.02894 -0.02938 -2.20843 D42 0.93597 0.00074 0.00000 -0.02636 -0.02682 0.90915 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.120079 0.001800 NO RMS Displacement 0.043731 0.001200 NO Predicted change in Energy= 4.506231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306139 0.114741 0.124875 2 6 0 0.659947 0.300429 1.427933 3 6 0 1.528080 1.258300 1.920069 4 6 0 1.016859 -2.510328 3.391447 5 6 0 1.884992 -1.552457 3.883582 6 6 0 2.238800 -1.366770 5.186640 7 1 0 -0.293479 -0.723653 -0.168521 8 1 0 0.232950 -0.386022 2.147778 9 1 0 2.311989 -0.866006 3.163738 10 1 0 1.971426 -2.068735 5.952944 11 1 0 2.838418 -0.528376 5.480037 12 1 0 0.573513 0.816706 -0.641428 13 1 0 1.587215 1.472212 2.967357 14 1 0 2.137849 1.840142 1.256034 15 1 0 0.407090 -3.092171 4.055482 16 1 0 0.957724 -2.724241 2.344159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362945 0.000000 3 C 2.454299 1.383246 0.000000 4 C 4.250483 3.447191 4.077850 0.000000 5 C 4.404566 3.311213 3.447191 1.383246 0.000000 6 C 5.617074 4.404566 4.250483 2.454299 1.362945 7 H 1.071694 2.122836 3.407113 4.193157 4.674633 8 H 2.085247 1.082459 2.105471 2.583390 2.665113 9 H 3.770939 2.665113 2.583390 2.105471 1.082459 10 H 6.442603 5.273389 5.246884 2.769019 2.134542 11 H 5.958505 4.674633 4.193157 3.407113 2.122836 12 H 1.073063 2.134542 2.769019 5.246884 5.273389 13 H 3.400527 2.145397 1.070546 4.045465 3.174392 14 H 2.758928 2.141135 1.072987 4.974254 4.298567 15 H 5.073869 4.298567 4.974254 1.072987 2.141135 16 H 3.661912 3.174392 4.045465 1.070546 2.145397 6 7 8 9 10 6 C 0.000000 7 H 5.958505 0.000000 8 H 3.770939 2.399242 0.000000 9 H 2.085247 4.232337 2.363253 0.000000 10 H 1.073063 6.664186 4.509225 3.056503 0.000000 11 H 1.071694 6.461665 4.232337 2.399242 1.829760 12 H 6.442603 1.829760 3.056503 4.509225 7.332508 13 H 3.661912 4.265274 2.441061 2.455836 4.647543 14 H 5.073869 3.809692 3.062622 3.315554 6.112935 15 H 2.758928 4.893145 3.315554 3.062622 2.663631 16 H 3.400527 3.446944 2.455836 2.441061 3.805339 11 12 13 14 15 11 H 0.000000 12 H 6.664186 0.000000 13 H 3.446944 3.805339 0.000000 14 H 4.893145 2.663631 1.834992 0.000000 15 H 3.809692 6.112935 4.838419 5.929599 0.000000 16 H 4.265274 4.647543 4.288922 4.838419 1.834992 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966330 0.740756 -2.530882 2 6 0 -0.612522 0.926443 -1.227824 3 6 0 0.255610 1.884314 -0.735689 4 6 0 -0.255610 -1.884314 0.735689 5 6 0 0.612522 -0.926443 1.227824 6 6 0 0.966330 -0.740756 2.530882 7 1 0 -1.565948 -0.097639 -2.824279 8 1 0 -1.039520 0.239992 -0.507980 9 1 0 1.039520 -0.239992 0.507980 10 1 0 0.698956 -1.442720 3.297186 11 1 0 1.565948 0.097639 2.824279 12 1 0 -0.698956 1.442720 -3.297186 13 1 0 0.314745 2.098226 0.311599 14 1 0 0.865379 2.466156 -1.399724 15 1 0 -0.865379 -2.466156 1.399724 16 1 0 -0.314745 -2.098226 -0.311599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8627086 1.4399595 1.1795982 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 199.5685995761 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.471801904 A.U. after 11 cycles Convg = 0.7094D-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 0.001173669 -0.000427374 0.003427179 2 6 -0.002916636 0.000182042 -0.000587024 3 6 -0.000266332 -0.004247292 0.000276204 4 6 0.000266332 0.004247292 -0.000276204 5 6 0.002916636 -0.000182042 0.000587024 6 6 -0.001173669 0.000427374 -0.003427179 7 1 -0.000333746 0.000239849 -0.000188224 8 1 -0.000316943 -0.000017658 0.000898937 9 1 0.000316943 0.000017658 -0.000898937 10 1 -0.001005647 0.000356832 0.000076399 11 1 0.000333746 -0.000239849 0.000188224 12 1 0.001005647 -0.000356832 -0.000076399 13 1 -0.000852011 0.000309401 -0.000055463 14 1 0.000811364 0.000093244 0.000784208 15 1 -0.000811364 -0.000093244 -0.000784208 16 1 0.000852011 -0.000309401 0.000055463 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247292 RMS 0.001365365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003603109 RMS 0.000651791 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 Eigenvalues --- -0.00013 0.00127 0.00393 0.00715 0.00783 Eigenvalues --- 0.01201 0.01531 0.01690 0.02244 0.02315 Eigenvalues --- 0.02353 0.02521 0.02631 0.03191 0.03687 Eigenvalues --- 0.07156 0.07851 0.10776 0.13107 0.13898 Eigenvalues --- 0.14404 0.15182 0.15539 0.15920 0.15998 Eigenvalues --- 0.16086 0.18100 0.18127 0.34279 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34476 Eigenvalues --- 0.34599 0.34654 0.38461 0.44535 0.47993 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00360 0.00016 0.00031 -0.00060 0.00114 R6 R7 R8 R9 R10 1 0.46373 0.00072 -0.00047 -0.00060 -0.00047 R11 R12 R13 R14 R15 1 0.00072 0.00360 0.00114 0.00031 0.00016 R16 A1 A2 A3 A4 1 0.55357 -0.01692 0.01567 0.00108 -0.00937 A5 A6 A7 A8 A9 1 0.00461 0.00520 0.01407 0.00458 -0.00184 A10 A11 A12 A13 A14 1 -0.07640 0.12420 -0.00351 0.01407 0.12420 A15 A16 A17 A18 A19 1 -0.07640 -0.00184 0.00458 -0.00351 -0.00937 A20 A21 A22 A23 A24 1 0.00520 0.00461 0.01567 -0.01692 0.00108 A25 A26 A27 A28 A29 1 -0.02877 -0.04358 0.06763 -0.02877 0.06763 A30 D1 D2 D3 D4 1 -0.04358 0.00414 -0.01867 -0.00014 -0.02294 D5 D6 D7 D8 D9 1 -0.15136 -0.01607 0.00541 -0.12852 0.00677 D10 D11 D12 D13 D14 1 0.02825 0.00000 -0.06257 -0.09500 0.09500 D15 D16 D17 D18 D19 1 0.03243 0.00000 0.06257 0.00000 -0.03243 D20 D21 D22 D23 D24 1 0.15136 0.12852 -0.00541 -0.02825 0.01607 D25 D26 D27 D28 D29 1 -0.00677 0.00014 -0.00414 0.02294 0.01867 D30 D31 D32 D33 D34 1 0.19471 0.17190 0.00000 0.23787 0.15056 D35 D36 D37 D38 D39 1 -0.15056 0.08732 0.00000 -0.23787 0.00000 D40 D41 D42 1 -0.08732 -0.19471 -0.17190 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01792 0.00360 -0.00517 -0.00013 2 R2 -0.00022 0.00016 -0.00190 0.00127 3 R3 -0.00059 0.00031 0.00000 0.00393 4 R4 -0.04011 -0.00060 0.00023 0.00715 5 R5 -0.00093 0.00114 0.00000 0.00783 6 R6 0.68919 0.46373 0.00000 0.01201 7 R7 -0.00414 0.00072 0.00021 0.01531 8 R8 -0.00339 -0.00047 0.00000 0.01690 9 R9 -0.04011 -0.00060 0.00000 0.02244 10 R10 -0.00339 -0.00047 -0.00050 0.02315 11 R11 -0.00414 0.00072 0.00000 0.02353 12 R12 0.01792 0.00360 0.00006 0.02521 13 R13 -0.00093 0.00114 0.00000 0.02631 14 R14 -0.00059 0.00031 -0.00087 0.03191 15 R15 -0.00022 0.00016 0.00037 0.03687 16 R16 -0.47301 0.55357 0.00000 0.07156 17 A1 0.02512 -0.01692 0.00130 0.07851 18 A2 -0.02738 0.01567 0.00000 0.10776 19 A3 0.00093 0.00108 -0.00087 0.13107 20 A4 0.02260 -0.00937 0.00000 0.13898 21 A5 -0.01542 0.00461 -0.00029 0.14404 22 A6 -0.00713 0.00520 0.00000 0.15182 23 A7 -0.11966 0.01407 0.00027 0.15539 24 A8 -0.05659 0.00458 0.00000 0.15920 25 A9 0.05972 -0.00184 0.00000 0.15998 26 A10 0.02891 -0.07640 0.00088 0.16086 27 A11 -0.01149 0.12420 0.00035 0.18100 28 A12 0.00006 -0.00351 0.00000 0.18127 29 A13 -0.11966 0.01407 -0.00002 0.34279 30 A14 -0.01149 0.12420 0.00013 0.34431 31 A15 0.02891 -0.07640 0.00000 0.34435 32 A16 0.05972 -0.00184 0.00000 0.34435 33 A17 -0.05659 0.00458 0.00000 0.34440 34 A18 0.00006 -0.00351 0.00000 0.34440 35 A19 0.02260 -0.00937 -0.00038 0.34476 36 A20 -0.00713 0.00520 0.00000 0.34599 37 A21 -0.01542 0.00461 0.00089 0.34654 38 A22 -0.02738 0.01567 -0.00003 0.38461 39 A23 0.02512 -0.01692 -0.00111 0.44535 40 A24 0.00093 0.00108 -0.00026 0.47993 41 A25 0.09938 -0.02877 0.00000 0.49094 42 A26 -0.08561 -0.04358 0.00000 0.49094 43 A27 0.08161 0.06763 0.000001000.00000 44 A28 0.09938 -0.02877 0.000001000.00000 45 A29 0.08161 0.06763 0.000001000.00000 46 A30 -0.08561 -0.04358 0.000001000.00000 47 D1 0.03211 0.00414 0.000001000.00000 48 D2 0.02981 -0.01867 0.000001000.00000 49 D3 -0.00085 -0.00014 0.000001000.00000 50 D4 -0.00315 -0.02294 0.000001000.00000 51 D5 0.03954 -0.15136 0.000001000.00000 52 D6 0.07546 -0.01607 0.000001000.00000 53 D7 -0.01373 0.00541 0.000001000.00000 54 D8 0.04175 -0.12852 0.000001000.00000 55 D9 0.07766 0.00677 0.000001000.00000 56 D10 -0.01152 0.02825 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03775 -0.06257 0.000001000.00000 59 D13 -0.00291 -0.09500 0.000001000.00000 60 D14 0.00291 0.09500 0.000001000.00000 61 D15 -0.03484 0.03243 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03775 0.06257 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03484 -0.03243 0.000001000.00000 66 D20 -0.03954 0.15136 0.000001000.00000 67 D21 -0.04175 0.12852 0.000001000.00000 68 D22 0.01373 -0.00541 0.000001000.00000 69 D23 0.01152 -0.02825 0.000001000.00000 70 D24 -0.07546 0.01607 0.000001000.00000 71 D25 -0.07766 -0.00677 0.000001000.00000 72 D26 0.00085 0.00014 0.000001000.00000 73 D27 -0.03211 -0.00414 0.000001000.00000 74 D28 0.00315 0.02294 0.000001000.00000 75 D29 -0.02981 0.01867 0.000001000.00000 76 D30 0.16101 0.19471 0.000001000.00000 77 D31 0.15871 0.17190 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10811 0.23787 0.000001000.00000 80 D34 0.13152 0.15056 0.000001000.00000 81 D35 -0.13152 -0.15056 0.000001000.00000 82 D36 -0.02341 0.08732 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10811 -0.23787 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02341 -0.08732 0.000001000.00000 87 D41 -0.16101 -0.19471 0.000001000.00000 88 D42 -0.15871 -0.17190 0.000001000.00000 RFO step: Lambda0=5.108574102D-03 Lambda=-1.42867899D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.03947286 RMS(Int)= 0.00077204 Iteration 2 RMS(Cart)= 0.00089003 RMS(Int)= 0.00048518 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00048518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57559 -0.00074 0.00000 -0.00153 -0.00143 2.57416 R2 2.02521 0.00005 0.00000 0.00026 0.00026 2.02547 R3 2.02780 0.00007 0.00000 -0.00016 -0.00016 2.02764 R4 2.61396 0.00002 0.00000 0.00087 0.00134 2.61529 R5 2.04555 0.00073 0.00000 0.00307 0.00307 2.04862 R6 7.70602 -0.00360 0.00000 -0.01543 -0.01553 7.69049 R7 2.02304 -0.00004 0.00000 0.00007 0.00007 2.02310 R8 2.02765 0.00003 0.00000 -0.00014 -0.00014 2.02751 R9 2.61396 0.00002 0.00000 0.00087 0.00134 2.61529 R10 2.02765 0.00003 0.00000 -0.00014 -0.00014 2.02751 R11 2.02304 -0.00004 0.00000 0.00007 0.00007 2.02310 R12 2.57559 -0.00074 0.00000 -0.00153 -0.00143 2.57416 R13 2.04555 0.00073 0.00000 0.00307 0.00307 2.04862 R14 2.02780 0.00007 0.00000 -0.00016 -0.00016 2.02764 R15 2.02521 0.00005 0.00000 0.00026 0.00026 2.02547 R16 10.61473 -0.00291 0.00000 0.16512 0.16493 10.77966 A1 2.11013 0.00028 0.00000 -0.00263 -0.00340 2.10673 A2 2.12815 -0.00038 0.00000 0.00281 0.00386 2.13201 A3 2.04392 0.00010 0.00000 -0.00030 -0.00059 2.04333 A4 2.21107 0.00047 0.00000 0.00156 0.00065 2.21172 A5 2.03419 0.00027 0.00000 0.00188 0.00231 2.03650 A6 2.03769 -0.00074 0.00000 -0.00327 -0.00282 2.03487 A7 0.93940 0.00023 0.00000 0.01479 0.01540 0.95479 A8 2.11892 -0.00033 0.00000 -0.00093 -0.00057 2.11836 A9 2.10829 0.00030 0.00000 0.00154 0.00057 2.10886 A10 1.40869 0.00003 0.00000 -0.02891 -0.02870 1.38000 A11 2.49094 -0.00035 0.00000 0.03487 0.03440 2.52534 A12 2.05520 0.00002 0.00000 -0.00102 -0.00049 2.05471 A13 0.93940 0.00023 0.00000 0.01479 0.01540 0.95479 A14 2.49094 -0.00035 0.00000 0.03487 0.03440 2.52534 A15 1.40869 0.00003 0.00000 -0.02891 -0.02870 1.38000 A16 2.10829 0.00030 0.00000 0.00154 0.00057 2.10886 A17 2.11892 -0.00033 0.00000 -0.00093 -0.00057 2.11836 A18 2.05520 0.00002 0.00000 -0.00102 -0.00049 2.05471 A19 2.21107 0.00047 0.00000 0.00156 0.00065 2.21172 A20 2.03769 -0.00074 0.00000 -0.00327 -0.00282 2.03487 A21 2.03419 0.00027 0.00000 0.00188 0.00231 2.03650 A22 2.12815 -0.00038 0.00000 0.00281 0.00386 2.13201 A23 2.11013 0.00028 0.00000 -0.00263 -0.00340 2.10673 A24 2.04392 0.00010 0.00000 -0.00030 -0.00059 2.04333 A25 0.41547 0.00006 0.00000 -0.02617 -0.02611 0.38936 A26 1.80583 0.00044 0.00000 0.00211 0.00245 1.80828 A27 2.38961 -0.00062 0.00000 0.01108 0.00997 2.39957 A28 0.41547 0.00006 0.00000 -0.02617 -0.02611 0.38936 A29 2.38961 -0.00062 0.00000 0.01108 0.00997 2.39957 A30 1.80583 0.00044 0.00000 0.00211 0.00245 1.80828 D1 3.02557 0.00018 0.00000 -0.00368 -0.00353 3.02204 D2 -0.09201 0.00007 0.00000 -0.01230 -0.01205 -0.10406 D3 -0.16518 0.00025 0.00000 -0.00668 -0.00658 -0.17176 D4 3.00042 0.00014 0.00000 -0.01530 -0.01509 2.98533 D5 -2.55512 0.00041 0.00000 -0.06236 -0.06152 -2.61664 D6 2.90601 -0.00052 0.00000 -0.02967 -0.02957 2.87645 D7 -0.19242 -0.00012 0.00000 -0.01808 -0.01757 -0.20999 D8 0.56242 0.00053 0.00000 -0.05367 -0.05295 0.50947 D9 -0.25964 -0.00040 0.00000 -0.02097 -0.02100 -0.28063 D10 2.92512 0.00000 0.00000 -0.00938 -0.00900 2.91612 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.48415 0.00103 0.00000 -0.00034 0.00033 -1.48382 D13 0.68611 0.00087 0.00000 -0.02054 -0.02021 0.66590 D14 -0.68611 -0.00087 0.00000 0.02054 0.02021 -0.66590 D15 0.97134 0.00016 0.00000 0.02020 0.02054 0.99188 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.48415 -0.00103 0.00000 0.00034 -0.00033 1.48382 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97134 -0.00016 0.00000 -0.02020 -0.02054 -0.99188 D20 2.55512 -0.00041 0.00000 0.06236 0.06152 2.61664 D21 -0.56242 -0.00053 0.00000 0.05367 0.05295 -0.50947 D22 0.19242 0.00012 0.00000 0.01808 0.01757 0.20999 D23 -2.92512 0.00000 0.00000 0.00938 0.00900 -2.91612 D24 -2.90601 0.00052 0.00000 0.02967 0.02957 -2.87645 D25 0.25964 0.00040 0.00000 0.02097 0.02100 0.28063 D26 0.16518 -0.00025 0.00000 0.00668 0.00658 0.17176 D27 -3.02557 -0.00018 0.00000 0.00368 0.00353 -3.02204 D28 -3.00042 -0.00014 0.00000 0.01530 0.01509 -2.98533 D29 0.09201 -0.00007 0.00000 0.01230 0.01205 0.10406 D30 2.20843 -0.00062 0.00000 0.05571 0.05623 2.26466 D31 -0.90915 -0.00073 0.00000 0.04709 0.04771 -0.86144 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.10029 -0.00081 0.00000 0.09314 0.09370 2.19399 D34 -0.69889 -0.00058 0.00000 0.04510 0.04567 -0.65323 D35 0.69889 0.00058 0.00000 -0.04510 -0.04567 0.65323 D36 -0.34241 -0.00023 0.00000 0.04805 0.04804 -0.29437 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.10029 0.00081 0.00000 -0.09314 -0.09370 -2.19399 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.34241 0.00023 0.00000 -0.04805 -0.04804 0.29437 D41 -2.20843 0.00062 0.00000 -0.05571 -0.05623 -2.26466 D42 0.90915 0.00073 0.00000 -0.04709 -0.04771 0.86144 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.095960 0.001800 NO RMS Displacement 0.039971 0.001200 NO Predicted change in Energy= 9.306640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293009 0.136733 0.087924 2 6 0 0.671047 0.286536 1.388001 3 6 0 1.534593 1.242457 1.893797 4 6 0 1.010346 -2.494486 3.417719 5 6 0 1.873892 -1.538564 3.923515 6 6 0 2.251929 -1.388761 5.223592 7 1 0 -0.296845 -0.704614 -0.217080 8 1 0 0.264296 -0.424328 2.098255 9 1 0 2.280643 -0.827700 3.213260 10 1 0 2.018869 -2.119514 5.973904 11 1 0 2.841783 -0.547415 5.528596 12 1 0 0.526070 0.867486 -0.662388 13 1 0 1.592197 1.441591 2.944116 14 1 0 2.133435 1.844517 1.238009 15 1 0 0.411504 -3.096545 4.073507 16 1 0 0.952742 -2.693619 2.367400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362187 0.000000 3 C 2.454656 1.383954 0.000000 4 C 4.304117 3.459618 4.069633 0.000000 5 C 4.474100 3.347635 3.459618 1.383954 0.000000 6 C 5.704349 4.474100 4.304117 2.454656 1.362187 7 H 1.071830 2.120254 3.406031 4.257247 4.748905 8 H 2.087354 1.084083 2.105619 2.565760 2.676545 9 H 3.827342 2.676545 2.565760 2.105619 1.084083 10 H 6.535596 5.351281 5.308922 2.773410 2.136029 11 H 6.046918 4.748905 4.257247 3.406031 2.120254 12 H 1.072980 2.136029 2.773410 5.308922 5.351281 13 H 3.398290 2.145732 1.070580 4.006937 3.149587 14 H 2.761591 2.142051 1.072915 4.983915 4.327186 15 H 5.133518 4.327186 4.983915 1.072915 2.142051 16 H 3.693528 3.149587 4.006937 1.070580 2.145732 6 7 8 9 10 6 C 0.000000 7 H 6.046918 0.000000 8 H 3.827342 2.398795 0.000000 9 H 2.087354 4.292531 2.339145 0.000000 10 H 1.072980 6.759642 4.579611 3.059161 0.000000 11 H 1.071830 6.548930 4.292531 2.398795 1.829477 12 H 6.535596 1.829477 3.059161 4.579611 7.429065 13 H 3.693528 4.262374 2.441404 2.386646 4.695012 14 H 5.133518 3.810723 3.062901 3.326264 6.177004 15 H 2.761591 4.963087 3.326264 3.062901 2.673896 16 H 3.398290 3.492441 2.386646 2.441404 3.804352 11 12 13 14 15 11 H 0.000000 12 H 6.759642 0.000000 13 H 3.492441 3.804352 0.000000 14 H 4.963087 2.673896 1.834691 0.000000 15 H 3.810723 6.177004 4.823301 5.951402 0.000000 16 H 4.262374 4.695012 4.223916 4.823301 1.834691 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979460 0.762747 -2.567834 2 6 0 -0.601423 0.912550 -1.267757 3 6 0 0.262123 1.868471 -0.761961 4 6 0 -0.262123 -1.868471 0.761961 5 6 0 0.601423 -0.912550 1.267757 6 6 0 0.979460 -0.762747 2.567834 7 1 0 -1.569314 -0.078600 -2.872838 8 1 0 -1.008174 0.201686 -0.557502 9 1 0 1.008174 -0.201686 0.557502 10 1 0 0.746399 -1.493500 3.318146 11 1 0 1.569314 0.078600 2.872838 12 1 0 -0.746399 1.493500 -3.318146 13 1 0 0.319728 2.067605 0.288358 14 1 0 0.860965 2.470531 -1.417749 15 1 0 -0.860965 -2.470531 1.417749 16 1 0 -0.319728 -2.067605 -0.288358 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0075297 1.4019345 1.1561413 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 199.0183829207 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.470819614 A.U. after 11 cycles Convg = 0.5504D-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 0.000874166 -0.001244923 0.003441370 2 6 -0.002687885 0.000354150 -0.000108695 3 6 -0.000791069 -0.003928886 0.000566013 4 6 0.000791069 0.003928886 -0.000566013 5 6 0.002687885 -0.000354150 0.000108695 6 6 -0.000874166 0.001244923 -0.003441370 7 1 -0.000376177 0.000352296 -0.000427159 8 1 -0.000400673 0.000317221 0.000678455 9 1 0.000400673 -0.000317221 -0.000678455 10 1 -0.001338511 0.000300205 -0.000109429 11 1 0.000376177 -0.000352296 0.000427159 12 1 0.001338511 -0.000300205 0.000109429 13 1 -0.000595063 0.000143640 -0.000059618 14 1 0.000794944 0.000050436 0.000698101 15 1 -0.000794944 -0.000050436 -0.000698101 16 1 0.000595063 -0.000143640 0.000059618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928886 RMS 0.001330173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003594598 RMS 0.000678912 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 46 Eigenvalues --- 0.00055 0.00163 0.00390 0.00718 0.00760 Eigenvalues --- 0.01145 0.01525 0.01600 0.02184 0.02269 Eigenvalues --- 0.02353 0.02509 0.02543 0.03161 0.03702 Eigenvalues --- 0.07082 0.07546 0.11124 0.13304 0.14213 Eigenvalues --- 0.14474 0.15377 0.15629 0.15996 0.16031 Eigenvalues --- 0.16086 0.18028 0.18435 0.34278 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34655 0.38451 0.44487 0.48048 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.01118 -0.00059 0.00092 -0.00470 -0.00860 R6 R7 R8 R9 R10 1 0.85759 0.00110 -0.00024 -0.00470 -0.00024 R11 R12 R13 R14 R15 1 0.00110 0.01118 -0.00860 0.00092 -0.00059 R16 A1 A2 A3 A4 1 0.27421 -0.01599 0.01121 0.00502 -0.01819 A5 A6 A7 A8 A9 1 0.00167 0.01663 -0.03591 0.00511 -0.00157 A10 A11 A12 A13 A14 1 -0.00975 0.06623 -0.00330 -0.03591 0.06623 A15 A16 A17 A18 A19 1 -0.00975 -0.00157 0.00511 -0.00330 -0.01819 A20 A21 A22 A23 A24 1 0.01663 0.00167 0.01121 -0.01599 0.00502 A25 A26 A27 A28 A29 1 0.06053 -0.07884 0.06454 0.06053 0.06454 A30 D1 D2 D3 D4 1 -0.07884 0.03609 0.02691 0.04179 0.03261 D5 D6 D7 D8 D9 1 0.00085 0.08436 0.07909 0.00990 0.09341 D10 D11 D12 D13 D14 1 0.08814 0.00000 -0.09044 -0.06596 0.06596 D15 D16 D17 D18 D19 1 -0.02449 0.00000 0.09044 0.00000 0.02449 D20 D21 D22 D23 D24 1 -0.00085 -0.00990 -0.07909 -0.08814 -0.08436 D25 D26 D27 D28 D29 1 -0.09341 -0.04179 -0.03609 -0.03261 -0.02691 D30 D31 D32 D33 D34 1 0.10267 0.09349 0.00000 0.01138 0.06123 D35 D36 D37 D38 D39 1 -0.06123 -0.04985 0.00000 -0.01138 0.00000 D40 D41 D42 1 0.04985 -0.10267 -0.09349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01446 0.01118 -0.00494 0.00055 2 R2 -0.00023 -0.00059 -0.00283 0.00163 3 R3 -0.00062 0.00092 0.00000 0.00390 4 R4 -0.04050 -0.00470 0.00003 0.00718 5 R5 -0.00078 -0.00860 0.00000 0.00760 6 R6 0.68894 0.85759 0.00000 0.01145 7 R7 -0.00418 0.00110 0.00061 0.01525 8 R8 -0.00343 -0.00024 0.00000 0.01600 9 R9 -0.04050 -0.00470 0.00000 0.02184 10 R10 -0.00343 -0.00024 -0.00026 0.02269 11 R11 -0.00418 0.00110 0.00000 0.02353 12 R12 0.01446 0.01118 -0.00008 0.02509 13 R13 -0.00078 -0.00860 0.00000 0.02543 14 R14 -0.00062 0.00092 -0.00115 0.03161 15 R15 -0.00023 -0.00059 0.00022 0.03702 16 R16 -0.46083 0.27421 0.00000 0.07082 17 A1 0.02478 -0.01599 0.00122 0.07546 18 A2 -0.02707 0.01121 0.00000 0.11124 19 A3 0.00100 0.00502 -0.00173 0.13304 20 A4 0.02332 -0.01819 0.00000 0.14213 21 A5 -0.01579 0.00167 0.00006 0.14474 22 A6 -0.00749 0.01663 0.00000 0.15377 23 A7 -0.12012 -0.03591 -0.00012 0.15629 24 A8 -0.05885 0.00511 0.00000 0.15996 25 A9 0.06409 -0.00157 0.00000 0.16031 26 A10 0.02760 -0.00975 0.00086 0.16086 27 A11 -0.00981 0.06623 0.00069 0.18028 28 A12 -0.00118 -0.00330 0.00000 0.18435 29 A13 -0.12012 -0.03591 -0.00002 0.34278 30 A14 -0.00981 0.06623 0.00014 0.34431 31 A15 0.02760 -0.00975 0.00000 0.34435 32 A16 0.06409 -0.00157 0.00000 0.34435 33 A17 -0.05885 0.00511 0.00000 0.34440 34 A18 -0.00118 -0.00330 0.00000 0.34440 35 A19 0.02332 -0.01819 -0.00015 0.34477 36 A20 -0.00749 0.01663 0.00000 0.34599 37 A21 -0.01579 0.00167 0.00047 0.34655 38 A22 -0.02707 0.01121 -0.00012 0.38451 39 A23 0.02478 -0.01599 -0.00054 0.44487 40 A24 0.00100 0.00502 -0.00011 0.48048 41 A25 0.10068 0.06053 0.00000 0.49094 42 A26 -0.08697 -0.07884 0.00000 0.49094 43 A27 0.08409 0.06454 0.000001000.00000 44 A28 0.10068 0.06053 0.000001000.00000 45 A29 0.08409 0.06454 0.000001000.00000 46 A30 -0.08697 -0.07884 0.000001000.00000 47 D1 0.03115 0.03609 0.000001000.00000 48 D2 0.02791 0.02691 0.000001000.00000 49 D3 0.00106 0.04179 0.000001000.00000 50 D4 -0.00218 0.03261 0.000001000.00000 51 D5 0.03519 0.00085 0.000001000.00000 52 D6 0.07361 0.08436 0.000001000.00000 53 D7 -0.01504 0.07909 0.000001000.00000 54 D8 0.03837 0.00990 0.000001000.00000 55 D9 0.07678 0.09341 0.000001000.00000 56 D10 -0.01187 0.08814 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03996 -0.09044 0.000001000.00000 59 D13 -0.00589 -0.06596 0.000001000.00000 60 D14 0.00589 0.06596 0.000001000.00000 61 D15 -0.03407 -0.02449 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03996 0.09044 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03407 0.02449 0.000001000.00000 66 D20 -0.03519 -0.00085 0.000001000.00000 67 D21 -0.03837 -0.00990 0.000001000.00000 68 D22 0.01504 -0.07909 0.000001000.00000 69 D23 0.01187 -0.08814 0.000001000.00000 70 D24 -0.07361 -0.08436 0.000001000.00000 71 D25 -0.07678 -0.09341 0.000001000.00000 72 D26 -0.00106 -0.04179 0.000001000.00000 73 D27 -0.03115 -0.03609 0.000001000.00000 74 D28 0.00218 -0.03261 0.000001000.00000 75 D29 -0.02791 -0.02691 0.000001000.00000 76 D30 0.16505 0.10267 0.000001000.00000 77 D31 0.16181 0.09349 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.11676 0.01138 0.000001000.00000 80 D34 0.13576 0.06123 0.000001000.00000 81 D35 -0.13576 -0.06123 0.000001000.00000 82 D36 -0.01900 -0.04985 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.11676 -0.01138 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01900 0.04985 0.000001000.00000 87 D41 -0.16505 -0.10267 0.000001000.00000 88 D42 -0.16181 -0.09349 0.000001000.00000 RFO step: Lambda0=5.223493641D-03 Lambda=-2.20740943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.232 Iteration 1 RMS(Cart)= 0.03968881 RMS(Int)= 0.00431731 Iteration 2 RMS(Cart)= 0.00663367 RMS(Int)= 0.00017920 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00017912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57416 -0.00041 0.00000 0.00337 0.00358 2.57774 R2 2.02547 0.00005 0.00000 -0.00024 -0.00024 2.02523 R3 2.02764 0.00001 0.00000 0.00015 0.00015 2.02779 R4 2.61529 -0.00007 0.00000 -0.00186 -0.00186 2.61344 R5 2.04862 0.00039 0.00000 -0.00328 -0.00328 2.04534 R6 7.69049 -0.00359 0.00000 0.24171 0.24187 7.93236 R7 2.02310 -0.00006 0.00000 0.00036 0.00036 2.02346 R8 2.02751 0.00005 0.00000 -0.00006 -0.00006 2.02745 R9 2.61529 -0.00007 0.00000 -0.00186 -0.00186 2.61344 R10 2.02751 0.00005 0.00000 -0.00006 -0.00006 2.02745 R11 2.02310 -0.00006 0.00000 0.00036 0.00036 2.02346 R12 2.57416 -0.00041 0.00000 0.00337 0.00358 2.57774 R13 2.04862 0.00039 0.00000 -0.00328 -0.00328 2.04534 R14 2.02764 0.00001 0.00000 0.00015 0.00015 2.02779 R15 2.02547 0.00005 0.00000 -0.00024 -0.00024 2.02523 R16 10.77966 -0.00318 0.00000 -0.01397 -0.01418 10.76547 A1 2.10673 0.00062 0.00000 -0.00228 -0.00247 2.10426 A2 2.13201 -0.00075 0.00000 0.00053 0.00077 2.13279 A3 2.04333 0.00013 0.00000 0.00191 0.00184 2.04517 A4 2.21172 0.00062 0.00000 -0.00457 -0.00453 2.20719 A5 2.03650 0.00014 0.00000 -0.00019 -0.00021 2.03629 A6 2.03487 -0.00076 0.00000 0.00475 0.00472 2.03959 A7 0.95479 0.00016 0.00000 -0.01783 -0.01762 0.93717 A8 2.11836 -0.00027 0.00000 0.00019 0.00028 2.11863 A9 2.10886 0.00023 0.00000 0.00127 0.00113 2.10999 A10 1.38000 0.00009 0.00000 0.01386 0.01372 1.39371 A11 2.52534 -0.00050 0.00000 -0.00182 -0.00183 2.52351 A12 2.05471 0.00003 0.00000 -0.00122 -0.00118 2.05353 A13 0.95479 0.00016 0.00000 -0.01783 -0.01762 0.93717 A14 2.52534 -0.00050 0.00000 -0.00182 -0.00183 2.52351 A15 1.38000 0.00009 0.00000 0.01386 0.01372 1.39371 A16 2.10886 0.00023 0.00000 0.00127 0.00113 2.10999 A17 2.11836 -0.00027 0.00000 0.00019 0.00028 2.11863 A18 2.05471 0.00003 0.00000 -0.00122 -0.00118 2.05353 A19 2.21172 0.00062 0.00000 -0.00457 -0.00453 2.20719 A20 2.03487 -0.00076 0.00000 0.00475 0.00472 2.03959 A21 2.03650 0.00014 0.00000 -0.00019 -0.00021 2.03629 A22 2.13201 -0.00075 0.00000 0.00053 0.00077 2.13279 A23 2.10673 0.00062 0.00000 -0.00228 -0.00247 2.10426 A24 2.04333 0.00013 0.00000 0.00191 0.00184 2.04517 A25 0.38936 0.00017 0.00000 0.03117 0.03123 0.42060 A26 1.80828 0.00066 0.00000 -0.02245 -0.02238 1.78590 A27 2.39957 -0.00089 0.00000 0.01148 0.01080 2.41037 A28 0.38936 0.00017 0.00000 0.03117 0.03123 0.42060 A29 2.39957 -0.00089 0.00000 0.01148 0.01080 2.41037 A30 1.80828 0.00066 0.00000 -0.02245 -0.02238 1.78590 D1 3.02204 0.00027 0.00000 0.01385 0.01393 3.03597 D2 -0.10406 0.00011 0.00000 0.01543 0.01547 -0.08859 D3 -0.17176 0.00035 0.00000 0.01777 0.01739 -0.15437 D4 2.98533 0.00019 0.00000 0.01936 0.01893 3.00426 D5 -2.61664 0.00057 0.00000 0.03506 0.03482 -2.58182 D6 2.87645 -0.00030 0.00000 0.03568 0.03558 2.91203 D7 -0.20999 -0.00012 0.00000 0.03042 0.03043 -0.17956 D8 0.50947 0.00074 0.00000 0.03345 0.03324 0.54271 D9 -0.28063 -0.00013 0.00000 0.03406 0.03400 -0.24663 D10 2.91612 0.00005 0.00000 0.02880 0.02885 2.94497 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.48382 0.00093 0.00000 -0.02078 -0.02074 -1.50456 D13 0.66590 0.00079 0.00000 -0.00267 -0.00272 0.66318 D14 -0.66590 -0.00079 0.00000 0.00267 0.00272 -0.66318 D15 0.99188 0.00015 0.00000 -0.01810 -0.01802 0.97385 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.48382 -0.00093 0.00000 0.02078 0.02074 1.50456 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99188 -0.00015 0.00000 0.01810 0.01802 -0.97385 D20 2.61664 -0.00057 0.00000 -0.03506 -0.03482 2.58182 D21 -0.50947 -0.00074 0.00000 -0.03345 -0.03324 -0.54271 D22 0.20999 0.00012 0.00000 -0.03042 -0.03043 0.17956 D23 -2.91612 -0.00005 0.00000 -0.02880 -0.02885 -2.94497 D24 -2.87645 0.00030 0.00000 -0.03568 -0.03558 -2.91203 D25 0.28063 0.00013 0.00000 -0.03406 -0.03400 0.24663 D26 0.17176 -0.00035 0.00000 -0.01777 -0.01739 0.15437 D27 -3.02204 -0.00027 0.00000 -0.01385 -0.01393 -3.03597 D28 -2.98533 -0.00019 0.00000 -0.01936 -0.01893 -3.00426 D29 0.10406 -0.00011 0.00000 -0.01543 -0.01547 0.08859 D30 2.26466 -0.00060 0.00000 -0.00562 -0.00541 2.25925 D31 -0.86144 -0.00077 0.00000 -0.00404 -0.00387 -0.86531 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.19399 -0.00086 0.00000 -0.05520 -0.05548 2.13852 D34 -0.65323 -0.00055 0.00000 -0.01264 -0.01270 -0.66592 D35 0.65323 0.00055 0.00000 0.01264 0.01270 0.66592 D36 -0.29437 -0.00031 0.00000 -0.04256 -0.04278 -0.33715 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.19399 0.00086 0.00000 0.05520 0.05548 -2.13852 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.29437 0.00031 0.00000 0.04256 0.04278 0.33715 D41 -2.26466 0.00060 0.00000 0.00562 0.00541 -2.25925 D42 0.86144 0.00077 0.00000 0.00404 0.00387 0.86531 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.137838 0.001800 NO RMS Displacement 0.045336 0.001200 NO Predicted change in Energy= 7.463885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303728 0.146482 0.090939 2 6 0 0.669233 0.332755 1.391871 3 6 0 1.526924 1.304873 1.873494 4 6 0 1.018015 -2.556902 3.438021 5 6 0 1.875706 -1.584783 3.919645 6 6 0 2.241211 -1.398511 5.220577 7 1 0 -0.292889 -0.697639 -0.192005 8 1 0 0.257926 -0.358734 2.115849 9 1 0 2.287013 -0.893295 3.195666 10 1 0 1.988322 -2.100550 5.991708 11 1 0 2.837828 -0.554390 5.503520 12 1 0 0.556617 0.848521 -0.680192 13 1 0 1.600359 1.514531 2.920968 14 1 0 2.109227 1.906952 1.203049 15 1 0 0.435712 -3.158980 4.108467 16 1 0 0.944580 -2.766560 2.390548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364080 0.000000 3 C 2.452668 1.382971 0.000000 4 C 4.361359 3.557878 4.197623 0.000000 5 C 4.486355 3.394432 3.557878 1.382971 0.000000 6 C 5.696844 4.486355 4.361359 2.452668 1.364080 7 H 1.071704 2.120389 3.404124 4.283972 4.732387 8 H 2.087487 1.082347 2.106343 2.675410 2.715527 9 H 3.828040 2.715527 2.675410 2.106343 1.082347 10 H 6.534989 5.368377 5.363719 2.769669 2.138257 11 H 6.017385 4.732387 4.283972 3.404124 2.120389 12 H 1.073059 2.138257 2.769669 5.363719 5.368377 13 H 3.400275 2.145164 1.070770 4.145242 3.267862 14 H 2.756060 2.141806 1.072881 5.109974 4.430196 15 H 5.204232 4.430196 5.109974 1.072881 2.141806 16 H 3.766259 3.267862 4.145242 1.070770 2.145164 6 7 8 9 10 6 C 0.000000 7 H 6.017385 0.000000 8 H 3.828040 2.396757 0.000000 9 H 2.087487 4.262686 2.359863 0.000000 10 H 1.073059 6.738723 4.588079 3.060152 0.000000 11 H 1.071704 6.500839 4.262686 2.396757 1.830464 12 H 6.534989 1.830464 3.060152 4.588079 7.433778 13 H 3.766259 4.262473 2.441201 2.518844 4.759073 14 H 5.204232 3.807916 3.064939 3.441440 6.245474 15 H 2.756060 5.008305 3.441440 3.064939 2.660352 16 H 3.400275 3.532894 2.518844 2.441201 3.808060 11 12 13 14 15 11 H 0.000000 12 H 6.738723 0.000000 13 H 3.532894 3.808060 0.000000 14 H 5.008305 2.660352 1.834172 0.000000 15 H 3.807916 6.245474 4.960672 6.075012 0.000000 16 H 4.262473 4.759073 4.363385 4.960672 1.834172 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968742 0.772497 -2.564819 2 6 0 -0.603237 0.958769 -1.263887 3 6 0 0.254454 1.930888 -0.782264 4 6 0 -0.254454 -1.930888 0.782264 5 6 0 0.603237 -0.958769 1.263887 6 6 0 0.968742 -0.772497 2.564819 7 1 0 -1.565358 -0.071625 -2.847763 8 1 0 -1.014543 0.267280 -0.539908 9 1 0 1.014543 -0.267280 0.539908 10 1 0 0.715853 -1.474536 3.335950 11 1 0 1.565358 0.071625 2.847763 12 1 0 -0.715853 1.474536 -3.335950 13 1 0 0.327889 2.140545 0.265210 14 1 0 0.836758 2.532966 -1.452709 15 1 0 -0.836758 -2.532966 1.452709 16 1 0 -0.327889 -2.140545 -0.265210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8104365 1.3778835 1.1339551 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.9178656122 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.470008650 A.U. after 11 cycles Convg = 0.6626D-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 0.000613095 -0.001519774 0.003415554 2 6 -0.002228981 0.000142924 0.000150262 3 6 -0.000982798 -0.004140248 0.000892683 4 6 0.000982798 0.004140248 -0.000892683 5 6 0.002228981 -0.000142924 -0.000150262 6 6 -0.000613095 0.001519774 -0.003415554 7 1 -0.000394038 0.000415632 -0.000709050 8 1 -0.000295448 0.000564027 0.000296369 9 1 0.000295448 -0.000564027 -0.000296369 10 1 -0.001305493 0.000351917 -0.000258084 11 1 0.000394038 -0.000415632 0.000709050 12 1 0.001305493 -0.000351917 0.000258084 13 1 -0.000285084 -0.000279101 -0.000002771 14 1 0.000649474 0.000093063 0.000561329 15 1 -0.000649474 -0.000093063 -0.000561329 16 1 0.000285084 0.000279101 0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140248 RMS 0.001329018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004352248 RMS 0.000709685 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 44 45 46 47 Eigenvalues --- -0.00002 0.00209 0.00387 0.00765 0.00785 Eigenvalues --- 0.01178 0.01513 0.01660 0.02163 0.02275 Eigenvalues --- 0.02353 0.02495 0.02501 0.03137 0.03694 Eigenvalues --- 0.07211 0.07773 0.11105 0.13225 0.13993 Eigenvalues --- 0.14510 0.15262 0.15587 0.15996 0.16037 Eigenvalues --- 0.16086 0.18228 0.18385 0.34279 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34479 Eigenvalues --- 0.34599 0.34662 0.38483 0.44612 0.48117 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00627 0.00014 0.00164 -0.00330 -0.00521 R6 R7 R8 R9 R10 1 0.55581 -0.00031 0.00063 -0.00330 0.00063 R11 R12 R13 R14 R15 1 -0.00031 0.00627 -0.00521 0.00164 0.00014 R16 A1 A2 A3 A4 1 0.52320 -0.01193 0.00809 0.00346 -0.00995 A5 A6 A7 A8 A9 1 0.00355 0.00674 0.00531 0.00605 -0.00395 A10 A11 A12 A13 A14 1 -0.09014 0.12504 -0.00104 0.00531 0.12504 A15 A16 A17 A18 A19 1 -0.09014 -0.00395 0.00605 -0.00104 -0.00995 A20 A21 A22 A23 A24 1 0.00674 0.00355 0.00809 -0.01193 0.00346 A25 A26 A27 A28 A29 1 -0.01099 -0.03931 0.05460 -0.01099 0.05460 A30 D1 D2 D3 D4 1 -0.03931 0.03791 0.01279 0.02848 0.00335 D5 D6 D7 D8 D9 1 -0.12553 0.05767 0.03213 -0.10039 0.08280 D10 D11 D12 D13 D14 1 0.05727 0.00000 -0.08047 -0.13227 0.13227 D15 D16 D17 D18 D19 1 0.05180 0.00000 0.08047 0.00000 -0.05180 D20 D21 D22 D23 D24 1 0.12553 0.10039 -0.03213 -0.05727 -0.05767 D25 D26 D27 D28 D29 1 -0.08280 -0.02848 -0.03791 -0.00335 -0.01279 D30 D31 D32 D33 D34 1 0.18279 0.15766 0.00000 0.18402 0.11702 D35 D36 D37 D38 D39 1 -0.11702 0.06700 0.00000 -0.18402 0.00000 D40 D41 D42 1 -0.06700 -0.18279 -0.15766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01796 0.00627 -0.00561 -0.00002 2 R2 -0.00008 0.00014 -0.00107 0.00209 3 R3 -0.00046 0.00164 0.00000 0.00387 4 R4 -0.04109 -0.00330 0.00000 0.00765 5 R5 -0.00087 -0.00521 0.00038 0.00785 6 R6 0.69453 0.55581 0.00000 0.01178 7 R7 -0.00395 -0.00031 0.00089 0.01513 8 R8 -0.00325 0.00063 0.00000 0.01660 9 R9 -0.04109 -0.00330 0.00000 0.02163 10 R10 -0.00325 0.00063 0.00073 0.02275 11 R11 -0.00395 -0.00031 0.00000 0.02353 12 R12 0.01796 0.00627 0.00004 0.02495 13 R13 -0.00087 -0.00521 0.00000 0.02501 14 R14 -0.00046 0.00164 -0.00063 0.03137 15 R15 -0.00008 0.00014 -0.00113 0.03694 16 R16 -0.47449 0.52320 0.00000 0.07211 17 A1 0.02730 -0.01193 0.00130 0.07773 18 A2 -0.02991 0.00809 0.00000 0.11105 19 A3 0.00126 0.00346 -0.00229 0.13225 20 A4 0.02539 -0.00995 0.00000 0.13993 21 A5 -0.01682 0.00355 -0.00043 0.14510 22 A6 -0.00852 0.00674 0.00000 0.15262 23 A7 -0.12000 0.00531 -0.00061 0.15587 24 A8 -0.05828 0.00605 0.00000 0.15996 25 A9 0.06378 -0.00395 0.00000 0.16037 26 A10 0.02989 -0.09014 0.00073 0.16086 27 A11 -0.01122 0.12504 0.00000 0.18228 28 A12 -0.00192 -0.00104 0.00051 0.18385 29 A13 -0.12000 0.00531 0.00000 0.34279 30 A14 -0.01122 0.12504 0.00016 0.34431 31 A15 0.02989 -0.09014 0.00000 0.34435 32 A16 0.06378 -0.00395 0.00000 0.34435 33 A17 -0.05828 0.00605 0.00000 0.34440 34 A18 -0.00192 -0.00104 0.00000 0.34440 35 A19 0.02539 -0.00995 0.00013 0.34479 36 A20 -0.00852 0.00674 0.00000 0.34599 37 A21 -0.01682 0.00355 -0.00011 0.34662 38 A22 -0.02991 0.00809 -0.00031 0.38483 39 A23 0.02730 -0.01193 -0.00025 0.44612 40 A24 0.00126 0.00346 0.00013 0.48117 41 A25 0.10368 -0.01099 0.00000 0.49094 42 A26 -0.08641 -0.03931 0.00000 0.49094 43 A27 0.08232 0.05460 0.000001000.00000 44 A28 0.10368 -0.01099 0.000001000.00000 45 A29 0.08232 0.05460 0.000001000.00000 46 A30 -0.08641 -0.03931 0.000001000.00000 47 D1 0.03352 0.03791 0.000001000.00000 48 D2 0.03007 0.01279 0.000001000.00000 49 D3 -0.00020 0.02848 0.000001000.00000 50 D4 -0.00364 0.00335 0.000001000.00000 51 D5 0.03740 -0.12553 0.000001000.00000 52 D6 0.07216 0.05767 0.000001000.00000 53 D7 -0.01413 0.03213 0.000001000.00000 54 D8 0.04078 -0.10039 0.000001000.00000 55 D9 0.07554 0.08280 0.000001000.00000 56 D10 -0.01075 0.05727 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03863 -0.08047 0.000001000.00000 59 D13 -0.00334 -0.13227 0.000001000.00000 60 D14 0.00334 0.13227 0.000001000.00000 61 D15 -0.03528 0.05180 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03863 0.08047 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03528 -0.05180 0.000001000.00000 66 D20 -0.03740 0.12553 0.000001000.00000 67 D21 -0.04078 0.10039 0.000001000.00000 68 D22 0.01413 -0.03213 0.000001000.00000 69 D23 0.01075 -0.05727 0.000001000.00000 70 D24 -0.07216 -0.05767 0.000001000.00000 71 D25 -0.07554 -0.08280 0.000001000.00000 72 D26 0.00020 -0.02848 0.000001000.00000 73 D27 -0.03352 -0.03791 0.000001000.00000 74 D28 0.00364 -0.00335 0.000001000.00000 75 D29 -0.03007 -0.01279 0.000001000.00000 76 D30 0.15637 0.18279 0.000001000.00000 77 D31 0.15292 0.15766 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10202 0.18402 0.000001000.00000 80 D34 0.12571 0.11702 0.000001000.00000 81 D35 -0.12571 -0.11702 0.000001000.00000 82 D36 -0.02369 0.06700 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10202 -0.18402 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02369 -0.06700 0.000001000.00000 87 D41 -0.15637 -0.18279 0.000001000.00000 88 D42 -0.15292 -0.15766 0.000001000.00000 RFO step: Lambda0=5.600841465D-03 Lambda=-6.27482738D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.04034117 RMS(Int)= 0.00051864 Iteration 2 RMS(Cart)= 0.00053037 RMS(Int)= 0.00032350 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57774 -0.00026 0.00000 0.00037 0.00033 2.57807 R2 2.02523 0.00008 0.00000 0.00014 0.00014 2.02536 R3 2.02779 -0.00011 0.00000 0.00038 0.00038 2.02816 R4 2.61344 0.00002 0.00000 -0.00050 -0.00022 2.61322 R5 2.04534 -0.00005 0.00000 0.00014 0.00014 2.04547 R6 7.93236 -0.00435 0.00000 0.08130 0.08115 8.01351 R7 2.02346 -0.00008 0.00000 -0.00026 -0.00026 2.02320 R8 2.02745 0.00005 0.00000 0.00026 0.00026 2.02771 R9 2.61344 0.00002 0.00000 -0.00050 -0.00022 2.61322 R10 2.02745 0.00005 0.00000 0.00026 0.00026 2.02771 R11 2.02346 -0.00008 0.00000 -0.00026 -0.00026 2.02320 R12 2.57774 -0.00026 0.00000 0.00037 0.00033 2.57807 R13 2.04534 -0.00005 0.00000 0.00014 0.00014 2.04547 R14 2.02779 -0.00011 0.00000 0.00038 0.00038 2.02816 R15 2.02523 0.00008 0.00000 0.00014 0.00014 2.02536 R16 10.76547 -0.00307 0.00000 0.17377 0.17377 10.93924 A1 2.10426 0.00079 0.00000 -0.00209 -0.00250 2.10176 A2 2.13279 -0.00080 0.00000 0.00048 0.00109 2.13387 A3 2.04517 0.00001 0.00000 0.00132 0.00111 2.04627 A4 2.20719 0.00059 0.00000 0.00009 -0.00051 2.20667 A5 2.03629 0.00005 0.00000 0.00152 0.00179 2.03808 A6 2.03959 -0.00063 0.00000 -0.00144 -0.00117 2.03842 A7 0.93717 0.00018 0.00000 0.00904 0.00940 0.94657 A8 2.11863 -0.00032 0.00000 0.00068 0.00063 2.11926 A9 2.10999 0.00016 0.00000 0.00035 -0.00019 2.10979 A10 1.39371 -0.00016 0.00000 -0.03532 -0.03479 1.35892 A11 2.52351 -0.00036 0.00000 0.03955 0.03928 2.56279 A12 2.05353 0.00016 0.00000 -0.00069 -0.00013 2.05340 A13 0.93717 0.00018 0.00000 0.00904 0.00940 0.94657 A14 2.52351 -0.00036 0.00000 0.03955 0.03928 2.56279 A15 1.39371 -0.00016 0.00000 -0.03532 -0.03479 1.35892 A16 2.10999 0.00016 0.00000 0.00035 -0.00019 2.10979 A17 2.11863 -0.00032 0.00000 0.00068 0.00063 2.11926 A18 2.05353 0.00016 0.00000 -0.00069 -0.00013 2.05340 A19 2.20719 0.00059 0.00000 0.00009 -0.00051 2.20667 A20 2.03959 -0.00063 0.00000 -0.00144 -0.00117 2.03842 A21 2.03629 0.00005 0.00000 0.00152 0.00179 2.03808 A22 2.13279 -0.00080 0.00000 0.00048 0.00109 2.13387 A23 2.10426 0.00079 0.00000 -0.00209 -0.00250 2.10176 A24 2.04517 0.00001 0.00000 0.00132 0.00111 2.04627 A25 0.42060 0.00005 0.00000 -0.01564 -0.01550 0.40510 A26 1.78590 0.00093 0.00000 -0.00172 -0.00162 1.78428 A27 2.41037 -0.00105 0.00000 0.01090 0.01029 2.42066 A28 0.42060 0.00005 0.00000 -0.01564 -0.01550 0.40510 A29 2.41037 -0.00105 0.00000 0.01090 0.01029 2.42066 A30 1.78590 0.00093 0.00000 -0.00172 -0.00162 1.78428 D1 3.03597 0.00023 0.00000 0.01415 0.01424 3.05021 D2 -0.08859 0.00012 0.00000 0.00236 0.00252 -0.08607 D3 -0.15437 0.00038 0.00000 0.00701 0.00714 -0.14723 D4 3.00426 0.00027 0.00000 -0.00479 -0.00457 2.99968 D5 -2.58182 0.00047 0.00000 -0.05426 -0.05357 -2.63539 D6 2.91203 -0.00001 0.00000 0.00369 0.00374 2.91576 D7 -0.17956 -0.00003 0.00000 -0.00448 -0.00413 -0.18369 D8 0.54271 0.00059 0.00000 -0.04241 -0.04182 0.50088 D9 -0.24663 0.00011 0.00000 0.01553 0.01548 -0.23115 D10 2.94497 0.00008 0.00000 0.00737 0.00762 2.95258 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.50456 0.00077 0.00000 -0.01248 -0.01212 -1.51668 D13 0.66318 0.00054 0.00000 -0.04030 -0.04028 0.62290 D14 -0.66318 -0.00054 0.00000 0.04030 0.04028 -0.62290 D15 0.97385 0.00023 0.00000 0.02782 0.02815 1.00201 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.50456 -0.00077 0.00000 0.01248 0.01212 1.51668 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.97385 -0.00023 0.00000 -0.02782 -0.02815 -1.00201 D20 2.58182 -0.00047 0.00000 0.05426 0.05357 2.63539 D21 -0.54271 -0.00059 0.00000 0.04241 0.04182 -0.50088 D22 0.17956 0.00003 0.00000 0.00448 0.00413 0.18369 D23 -2.94497 -0.00008 0.00000 -0.00737 -0.00762 -2.95258 D24 -2.91203 0.00001 0.00000 -0.00369 -0.00374 -2.91576 D25 0.24663 -0.00011 0.00000 -0.01553 -0.01548 0.23115 D26 0.15437 -0.00038 0.00000 -0.00701 -0.00714 0.14723 D27 -3.03597 -0.00023 0.00000 -0.01415 -0.01424 -3.05021 D28 -3.00426 -0.00027 0.00000 0.00479 0.00457 -2.99968 D29 0.08859 -0.00012 0.00000 -0.00236 -0.00252 0.08607 D30 2.25925 -0.00062 0.00000 0.06182 0.06216 2.32140 D31 -0.86531 -0.00073 0.00000 0.05002 0.05044 -0.81487 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.13852 -0.00072 0.00000 0.07786 0.07827 2.21679 D34 -0.66592 -0.00047 0.00000 0.03743 0.03780 -0.62812 D35 0.66592 0.00047 0.00000 -0.03743 -0.03780 0.62812 D36 -0.33715 -0.00025 0.00000 0.04043 0.04047 -0.29668 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -2.13852 0.00072 0.00000 -0.07786 -0.07827 -2.21679 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.33715 0.00025 0.00000 -0.04043 -0.04047 0.29668 D41 -2.25925 0.00062 0.00000 -0.06182 -0.06216 -2.32140 D42 0.86531 0.00073 0.00000 -0.05002 -0.05044 0.81487 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.092538 0.001800 NO RMS Displacement 0.040599 0.001200 NO Predicted change in Energy= 1.402780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295016 0.171834 0.050845 2 6 0 0.680679 0.334897 1.349254 3 6 0 1.526522 1.313657 1.837996 4 6 0 1.018417 -2.565686 3.473519 5 6 0 1.864260 -1.586926 3.962262 6 6 0 2.249923 -1.423863 5.260670 7 1 0 -0.299871 -0.672043 -0.236706 8 1 0 0.289515 -0.374773 2.066880 9 1 0 2.255424 -0.877255 3.244635 10 1 0 2.021171 -2.145744 6.021225 11 1 0 2.844809 -0.579986 5.548222 12 1 0 0.523767 0.893716 -0.709709 13 1 0 1.618255 1.498446 2.888565 14 1 0 2.086065 1.941169 1.171278 15 1 0 0.458874 -3.193197 4.140237 16 1 0 0.926684 -2.750474 2.422951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364255 0.000000 3 C 2.452402 1.382856 0.000000 4 C 4.442074 3.611088 4.240567 0.000000 5 C 4.566721 3.452837 3.611088 1.382856 0.000000 6 C 5.788799 4.566721 4.442074 2.452402 1.364255 7 H 1.071776 2.119121 3.403396 4.369158 4.811632 8 H 2.088829 1.082418 2.105557 2.703706 2.746198 9 H 3.891540 2.746198 2.703706 2.105557 1.082418 10 H 6.632965 5.456906 5.450829 2.769959 2.139212 11 H 6.106377 4.811632 4.369158 3.403396 2.119121 12 H 1.073259 2.139212 2.769959 5.450829 5.456906 13 H 3.400517 2.145314 1.070634 4.149595 3.276105 14 H 2.755680 2.141704 1.073020 5.172226 4.504025 15 H 5.298435 4.504025 5.172226 1.073020 2.141704 16 H 3.816513 3.276105 4.149595 1.070634 2.145314 6 7 8 9 10 6 C 0.000000 7 H 6.106377 0.000000 8 H 3.891540 2.396301 0.000000 9 H 2.088829 4.323353 2.346144 0.000000 10 H 1.073259 6.835257 4.666028 3.061599 0.000000 11 H 1.071776 6.585050 4.323353 2.396301 1.831314 12 H 6.632965 1.831314 3.061599 4.666028 7.535650 13 H 3.816513 4.261168 2.439194 2.485302 4.822450 14 H 5.298435 3.808410 3.064846 3.502999 6.342638 15 H 2.755680 5.107793 3.502999 3.064846 2.660084 16 H 3.400517 3.591391 2.485302 2.439194 3.809354 11 12 13 14 15 11 H 0.000000 12 H 6.835257 0.000000 13 H 3.591391 3.809354 0.000000 14 H 5.107793 2.660084 1.834100 0.000000 15 H 3.808410 6.342638 4.992230 6.150137 0.000000 16 H 4.261168 4.822450 4.329941 4.992230 1.834100 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977454 0.797848 -2.604913 2 6 0 -0.591791 0.960912 -1.306504 3 6 0 0.254052 1.939671 -0.817761 4 6 0 -0.254052 -1.939671 0.817761 5 6 0 0.591791 -0.960912 1.306504 6 6 0 0.977454 -0.797848 2.604913 7 1 0 -1.572340 -0.046029 -2.892464 8 1 0 -0.982954 0.251241 -0.588877 9 1 0 0.982954 -0.251241 0.588877 10 1 0 0.748702 -1.519730 3.365467 11 1 0 1.572340 0.046029 2.892464 12 1 0 -0.748702 1.519730 -3.365467 13 1 0 0.345786 2.124460 0.232807 14 1 0 0.813596 2.567183 -1.484479 15 1 0 -0.813596 -2.567183 1.484479 16 1 0 -0.345786 -2.124460 -0.232807 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8873972 1.3304283 1.1015986 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 196.9446343349 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.468592447 A.U. after 11 cycles Convg = 0.5689D-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 0.000198055 -0.001643917 0.003182422 2 6 -0.002400045 0.000263860 0.001060317 3 6 -0.000563046 -0.004245376 0.000615164 4 6 0.000563046 0.004245376 -0.000615164 5 6 0.002400045 -0.000263860 -0.001060317 6 6 -0.000198055 0.001643917 -0.003182422 7 1 -0.000148787 0.000436834 -0.001008043 8 1 -0.000373966 0.000879740 0.000058019 9 1 0.000373966 -0.000879740 -0.000058019 10 1 -0.001442365 0.000555689 -0.000394710 11 1 0.000148787 -0.000436834 0.001008043 12 1 0.001442365 -0.000555689 0.000394710 13 1 -0.000300863 -0.000233693 0.000079003 14 1 0.000419613 0.000180448 0.000621567 15 1 -0.000419613 -0.000180448 -0.000621567 16 1 0.000300863 0.000233693 -0.000079003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245376 RMS 0.001353697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004226396 RMS 0.000729368 Search for a saddle point. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 45 46 47 48 Eigenvalues --- -0.00010 0.00198 0.00383 0.00741 0.00779 Eigenvalues --- 0.01128 0.01503 0.01589 0.02075 0.02198 Eigenvalues --- 0.02353 0.02382 0.02488 0.03090 0.03644 Eigenvalues --- 0.07159 0.07527 0.11585 0.13376 0.14287 Eigenvalues --- 0.14650 0.15403 0.15643 0.16000 0.16083 Eigenvalues --- 0.16170 0.18477 0.18488 0.34279 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34658 0.38488 0.44616 0.48189 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00930 -0.00039 0.00088 -0.00504 -0.01031 R6 R7 R8 R9 R10 1 0.64947 0.00029 -0.00010 -0.00504 -0.00010 R11 R12 R13 R14 R15 1 0.00029 0.00930 -0.01031 0.00088 -0.00039 R16 A1 A2 A3 A4 1 0.48072 -0.00577 0.00470 0.00145 -0.01313 A5 A6 A7 A8 A9 1 0.00334 0.00990 -0.00341 0.00289 -0.00245 A10 A11 A12 A13 A14 1 -0.07917 0.12258 0.00047 -0.00341 0.12258 A15 A16 A17 A18 A19 1 -0.07917 -0.00245 0.00289 0.00047 -0.01313 A20 A21 A22 A23 A24 1 0.00990 0.00334 0.00470 -0.00577 0.00145 A25 A26 A27 A28 A29 1 0.00943 -0.04242 0.04711 0.00943 0.04711 A30 D1 D2 D3 D4 1 -0.04242 0.03476 0.00918 0.04322 0.01764 D5 D6 D7 D8 D9 1 -0.09027 0.08790 0.06178 -0.06471 0.11346 D10 D11 D12 D13 D14 1 0.08735 0.00000 -0.08809 -0.13146 0.13146 D15 D16 D17 D18 D19 1 0.04337 0.00000 0.08809 0.00000 -0.04337 D20 D21 D22 D23 D24 1 0.09027 0.06471 -0.06178 -0.08735 -0.08790 D25 D26 D27 D28 D29 1 -0.11346 -0.04322 -0.03476 -0.01764 -0.00918 D30 D31 D32 D33 D34 1 0.16101 0.13543 0.00000 0.12884 0.10692 D35 D36 D37 D38 D39 1 -0.10692 0.02192 0.00000 -0.12884 0.00000 D40 D41 D42 1 -0.02192 -0.16101 -0.13543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01540 0.00930 -0.00559 -0.00010 2 R2 -0.00003 -0.00039 0.00018 0.00198 3 R3 -0.00040 0.00088 0.00000 0.00383 4 R4 -0.04201 -0.00504 0.00000 0.00741 5 R5 -0.00085 -0.01031 0.00065 0.00779 6 R6 0.69668 0.64947 0.00000 0.01128 7 R7 -0.00393 0.00029 0.00028 0.01503 8 R8 -0.00320 -0.00010 0.00000 0.01589 9 R9 -0.04201 -0.00504 0.00000 0.02075 10 R10 -0.00320 -0.00010 0.00070 0.02198 11 R11 -0.00393 0.00029 0.00000 0.02353 12 R12 0.01540 0.00930 0.00000 0.02382 13 R13 -0.00085 -0.01031 -0.00024 0.02488 14 R14 -0.00040 0.00088 -0.00061 0.03090 15 R15 -0.00003 -0.00039 -0.00121 0.03644 16 R16 -0.46772 0.48072 0.00000 0.07159 17 A1 0.02820 -0.00577 0.00153 0.07527 18 A2 -0.03108 0.00470 0.00000 0.11585 19 A3 0.00140 0.00145 -0.00274 0.13376 20 A4 0.02779 -0.01313 0.00000 0.14287 21 A5 -0.01817 0.00334 -0.00033 0.14650 22 A6 -0.00959 0.00990 0.00000 0.15403 23 A7 -0.12031 -0.00341 -0.00100 0.15643 24 A8 -0.06125 0.00289 0.00000 0.16000 25 A9 0.06839 -0.00245 0.00071 0.16083 26 A10 0.02942 -0.07917 0.00000 0.16170 27 A11 -0.00996 0.12258 0.00031 0.18477 28 A12 -0.00419 0.00047 0.00000 0.18488 29 A13 -0.12031 -0.00341 0.00001 0.34279 30 A14 -0.00996 0.12258 -0.00001 0.34431 31 A15 0.02942 -0.07917 0.00000 0.34435 32 A16 0.06839 -0.00245 0.00000 0.34435 33 A17 -0.06125 0.00289 0.00000 0.34440 34 A18 -0.00419 0.00047 0.00000 0.34440 35 A19 0.02779 -0.01313 0.00020 0.34478 36 A20 -0.00959 0.00990 0.00000 0.34599 37 A21 -0.01817 0.00334 -0.00054 0.34658 38 A22 -0.03108 0.00470 -0.00061 0.38488 39 A23 0.02820 -0.00577 0.00053 0.44616 40 A24 0.00140 0.00145 0.00027 0.48189 41 A25 0.10668 0.00943 0.00000 0.49094 42 A26 -0.08755 -0.04242 0.00000 0.49094 43 A27 0.08414 0.04711 0.000001000.00000 44 A28 0.10668 0.00943 0.000001000.00000 45 A29 0.08414 0.04711 0.000001000.00000 46 A30 -0.08755 -0.04242 0.000001000.00000 47 D1 0.03406 0.03476 0.000001000.00000 48 D2 0.02919 0.00918 0.000001000.00000 49 D3 0.00169 0.04322 0.000001000.00000 50 D4 -0.00318 0.01764 0.000001000.00000 51 D5 0.03305 -0.09027 0.000001000.00000 52 D6 0.06966 0.08790 0.000001000.00000 53 D7 -0.01510 0.06178 0.000001000.00000 54 D8 0.03790 -0.06471 0.000001000.00000 55 D9 0.07451 0.11346 0.000001000.00000 56 D10 -0.01025 0.08735 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04090 -0.08809 0.000001000.00000 59 D13 -0.00694 -0.13146 0.000001000.00000 60 D14 0.00694 0.13146 0.000001000.00000 61 D15 -0.03396 0.04337 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04090 0.08809 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03396 -0.04337 0.000001000.00000 66 D20 -0.03305 0.09027 0.000001000.00000 67 D21 -0.03790 0.06471 0.000001000.00000 68 D22 0.01510 -0.06178 0.000001000.00000 69 D23 0.01025 -0.08735 0.000001000.00000 70 D24 -0.06966 -0.08790 0.000001000.00000 71 D25 -0.07451 -0.11346 0.000001000.00000 72 D26 -0.00169 -0.04322 0.000001000.00000 73 D27 -0.03406 -0.03476 0.000001000.00000 74 D28 0.00318 -0.01764 0.000001000.00000 75 D29 -0.02919 -0.00918 0.000001000.00000 76 D30 0.15667 0.16101 0.000001000.00000 77 D31 0.15180 0.13543 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10487 0.12884 0.000001000.00000 80 D34 0.12555 0.10692 0.000001000.00000 81 D35 -0.12555 -0.10692 0.000001000.00000 82 D36 -0.02068 0.02192 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10487 -0.12884 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02068 -0.02192 0.000001000.00000 87 D41 -0.15667 -0.16101 0.000001000.00000 88 D42 -0.15180 -0.13543 0.000001000.00000 RFO step: Lambda0=5.538863185D-03 Lambda=-2.50495273D-04. 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)= 0.04336409 RMS(Int)= 0.00041230 Iteration 2 RMS(Cart)= 0.00035131 RMS(Int)= 0.00014742 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57807 0.00016 0.00000 0.00299 0.00287 2.58094 R2 2.02536 0.00001 0.00000 -0.00016 -0.00016 2.02520 R3 2.02816 -0.00035 0.00000 0.00020 0.00020 2.02837 R4 2.61322 -0.00007 0.00000 -0.00197 -0.00208 2.61114 R5 2.04547 -0.00040 0.00000 -0.00356 -0.00356 2.04192 R6 8.01351 -0.00423 0.00000 0.19915 0.19911 8.21262 R7 2.02320 0.00001 0.00000 0.00005 0.00005 2.02326 R8 2.02771 -0.00006 0.00000 -0.00003 -0.00003 2.02768 R9 2.61322 -0.00007 0.00000 -0.00197 -0.00208 2.61114 R10 2.02771 -0.00006 0.00000 -0.00003 -0.00003 2.02768 R11 2.02320 0.00001 0.00000 0.00005 0.00005 2.02326 R12 2.57807 0.00016 0.00000 0.00299 0.00287 2.58094 R13 2.04547 -0.00040 0.00000 -0.00356 -0.00356 2.04192 R14 2.02816 -0.00035 0.00000 0.00020 0.00020 2.02837 R15 2.02536 0.00001 0.00000 -0.00016 -0.00016 2.02520 R16 10.93924 -0.00309 0.00000 0.14357 0.14370 11.08295 A1 2.10176 0.00104 0.00000 -0.00019 -0.00016 2.10160 A2 2.13387 -0.00095 0.00000 -0.00036 -0.00039 2.13349 A3 2.04627 -0.00008 0.00000 0.00070 0.00069 2.04697 A4 2.20667 0.00049 0.00000 -0.00336 -0.00316 2.20351 A5 2.03808 0.00002 0.00000 0.00122 0.00110 2.03918 A6 2.03842 -0.00051 0.00000 0.00218 0.00207 2.04049 A7 0.94657 0.00006 0.00000 -0.00052 -0.00062 0.94595 A8 2.11926 -0.00034 0.00000 0.00030 -0.00020 2.11906 A9 2.10979 0.00023 0.00000 0.00063 0.00090 2.11069 A10 1.35892 -0.00008 0.00000 -0.02613 -0.02566 1.33326 A11 2.56279 -0.00029 0.00000 0.03560 0.03569 2.59848 A12 2.05340 0.00011 0.00000 -0.00048 -0.00031 2.05309 A13 0.94657 0.00006 0.00000 -0.00052 -0.00062 0.94595 A14 2.56279 -0.00029 0.00000 0.03560 0.03569 2.59848 A15 1.35892 -0.00008 0.00000 -0.02613 -0.02566 1.33326 A16 2.10979 0.00023 0.00000 0.00063 0.00090 2.11069 A17 2.11926 -0.00034 0.00000 0.00030 -0.00020 2.11906 A18 2.05340 0.00011 0.00000 -0.00048 -0.00031 2.05309 A19 2.20667 0.00049 0.00000 -0.00336 -0.00316 2.20351 A20 2.03842 -0.00051 0.00000 0.00218 0.00207 2.04049 A21 2.03808 0.00002 0.00000 0.00122 0.00110 2.03918 A22 2.13387 -0.00095 0.00000 -0.00036 -0.00039 2.13349 A23 2.10176 0.00104 0.00000 -0.00019 -0.00016 2.10160 A24 2.04627 -0.00008 0.00000 0.00070 0.00069 2.04697 A25 0.40510 0.00008 0.00000 0.00480 0.00491 0.41001 A26 1.78428 0.00112 0.00000 -0.01052 -0.01052 1.77375 A27 2.42066 -0.00117 0.00000 0.01032 0.01035 2.43101 A28 0.40510 0.00008 0.00000 0.00480 0.00491 0.41001 A29 2.42066 -0.00117 0.00000 0.01032 0.01035 2.43101 A30 1.78428 0.00112 0.00000 -0.01052 -0.01052 1.77375 D1 3.05021 0.00009 0.00000 0.01535 0.01530 3.06551 D2 -0.08607 0.00000 0.00000 0.00598 0.00593 -0.08014 D3 -0.14723 0.00036 0.00000 0.01851 0.01852 -0.12871 D4 2.99968 0.00027 0.00000 0.00914 0.00914 3.00883 D5 -2.63539 0.00057 0.00000 -0.02242 -0.02247 -2.65786 D6 2.91576 0.00004 0.00000 0.03420 0.03411 2.94987 D7 -0.18369 0.00012 0.00000 0.02122 0.02117 -0.16252 D8 0.50088 0.00066 0.00000 -0.01305 -0.01309 0.48779 D9 -0.23115 0.00013 0.00000 0.04357 0.04349 -0.18766 D10 2.95258 0.00021 0.00000 0.03059 0.03054 2.98313 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.51668 0.00072 0.00000 -0.02228 -0.02249 -1.53918 D13 0.62290 0.00058 0.00000 -0.04135 -0.04171 0.58120 D14 -0.62290 -0.00058 0.00000 0.04135 0.04171 -0.58120 D15 1.00201 0.00014 0.00000 0.01907 0.01921 1.02122 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.51668 -0.00072 0.00000 0.02228 0.02249 1.53918 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00201 -0.00014 0.00000 -0.01907 -0.01921 -1.02122 D20 2.63539 -0.00057 0.00000 0.02242 0.02247 2.65786 D21 -0.50088 -0.00066 0.00000 0.01305 0.01309 -0.48779 D22 0.18369 -0.00012 0.00000 -0.02122 -0.02117 0.16252 D23 -2.95258 -0.00021 0.00000 -0.03059 -0.03054 -2.98313 D24 -2.91576 -0.00004 0.00000 -0.03420 -0.03411 -2.94987 D25 0.23115 -0.00013 0.00000 -0.04357 -0.04349 0.18766 D26 0.14723 -0.00036 0.00000 -0.01851 -0.01852 0.12871 D27 -3.05021 -0.00009 0.00000 -0.01535 -0.01530 -3.06551 D28 -2.99968 -0.00027 0.00000 -0.00914 -0.00914 -3.00883 D29 0.08607 0.00000 0.00000 -0.00598 -0.00593 0.08014 D30 2.32140 -0.00069 0.00000 0.04320 0.04308 2.36449 D31 -0.81487 -0.00078 0.00000 0.03383 0.03371 -0.78117 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.21679 -0.00079 0.00000 0.02520 0.02516 2.24195 D34 -0.62812 -0.00037 0.00000 0.02423 0.02416 -0.60396 D35 0.62812 0.00037 0.00000 -0.02423 -0.02416 0.60396 D36 -0.29668 -0.00042 0.00000 0.00096 0.00100 -0.29569 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -2.21679 0.00079 0.00000 -0.02520 -0.02516 -2.24195 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.29668 0.00042 0.00000 -0.00096 -0.00100 0.29569 D41 -2.32140 0.00069 0.00000 -0.04320 -0.04308 -2.36449 D42 0.81487 0.00078 0.00000 -0.03383 -0.03371 0.78117 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.120684 0.001800 NO RMS Displacement 0.043331 0.001200 NO Predicted change in Energy= 1.593886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291806 0.198622 0.018075 2 6 0 0.686694 0.362888 1.315155 3 6 0 1.520485 1.354210 1.796118 4 6 0 1.024453 -2.606239 3.515398 5 6 0 1.858244 -1.614917 3.996361 6 6 0 2.253133 -1.450650 5.293441 7 1 0 -0.303540 -0.646367 -0.264911 8 1 0 0.307594 -0.348873 2.034347 9 1 0 2.237345 -0.903155 3.277169 10 1 0 2.028265 -2.171652 6.056137 11 1 0 2.848479 -0.605661 5.576427 12 1 0 0.516674 0.919624 -0.744621 13 1 0 1.643852 1.518456 2.846888 14 1 0 2.047660 2.005032 1.125405 15 1 0 0.497278 -3.257061 4.186111 16 1 0 0.901087 -2.770484 2.464628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365773 0.000000 3 C 2.450811 1.381757 0.000000 4 C 4.542607 3.710912 4.345932 0.000000 5 C 4.644288 3.531729 3.710912 1.381757 0.000000 6 C 5.864843 4.644288 4.542607 2.450811 1.365773 7 H 1.071692 2.120323 3.402531 4.460426 4.875432 8 H 2.089343 1.080536 2.104365 2.793402 2.803013 9 H 3.952306 2.803013 2.793402 2.104365 1.080536 10 H 6.715034 5.540814 5.553135 2.766199 2.140453 11 H 6.170796 4.875432 4.460426 3.402531 2.120323 12 H 1.073367 2.140453 2.766199 5.553135 5.540814 13 H 3.401790 2.144223 1.070661 4.224176 3.344439 14 H 2.751786 2.141231 1.073004 5.293660 4.624099 15 H 5.418162 4.624099 5.293660 1.073004 2.141231 16 H 3.895181 3.344439 4.224176 1.070661 2.144223 6 7 8 9 10 6 C 0.000000 7 H 6.170796 0.000000 8 H 3.952306 2.397619 0.000000 9 H 2.089343 4.366734 2.361307 0.000000 10 H 1.073367 6.907928 4.738990 3.061938 0.000000 11 H 1.071692 6.637629 4.366734 2.397619 1.831721 12 H 6.715034 1.831721 3.061938 4.738990 7.621759 13 H 3.895181 4.261700 2.435719 2.530133 4.905502 14 H 5.418162 3.806710 3.065106 3.622654 6.461980 15 H 2.751786 5.221937 3.622654 3.065106 2.649345 16 H 3.401790 3.662429 2.530133 2.435719 3.811570 11 12 13 14 15 11 H 0.000000 12 H 6.907928 0.000000 13 H 3.662429 3.811570 0.000000 14 H 5.221937 2.649345 1.833936 0.000000 15 H 3.806710 6.461980 5.090551 6.281817 0.000000 16 H 4.261700 4.905502 4.369534 5.090551 1.833936 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980664 0.824636 -2.637683 2 6 0 -0.585775 0.988902 -1.340603 3 6 0 0.248016 1.980224 -0.859640 4 6 0 -0.248016 -1.980224 0.859640 5 6 0 0.585775 -0.988902 1.340603 6 6 0 0.980664 -0.824636 2.637683 7 1 0 -1.576009 -0.020353 -2.920669 8 1 0 -0.964875 0.277141 -0.621411 9 1 0 0.964875 -0.277141 0.621411 10 1 0 0.755795 -1.545638 3.400379 11 1 0 1.576009 0.020353 2.920669 12 1 0 -0.755795 1.545638 -3.400379 13 1 0 0.371383 2.144470 0.191130 14 1 0 0.775191 2.631046 -1.530353 15 1 0 -0.775191 -2.631046 1.530353 16 1 0 -0.371383 -2.144470 -0.191130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8558961 1.2787766 1.0636155 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.5759085275 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.467021364 A.U. after 11 cycles Convg = 0.4018D-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 0.000177278 -0.001710981 0.002954478 2 6 -0.002516012 0.000652157 0.000956680 3 6 -0.000208129 -0.004335092 0.000737688 4 6 0.000208129 0.004335092 -0.000737688 5 6 0.002516012 -0.000652157 -0.000956680 6 6 -0.000177278 0.001710981 -0.002954478 7 1 -0.000140617 0.000467405 -0.001071113 8 1 -0.000280484 0.000643671 0.000195662 9 1 0.000280484 -0.000643671 -0.000195662 10 1 -0.001422321 0.000620263 -0.000492360 11 1 0.000140617 -0.000467405 0.001071113 12 1 0.001422321 -0.000620263 0.000492360 13 1 -0.000318809 -0.000113410 0.000088951 14 1 0.000291401 0.000210027 0.000568316 15 1 -0.000291401 -0.000210027 -0.000568316 16 1 0.000318809 0.000113410 -0.000088951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335092 RMS 0.001352167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004144462 RMS 0.000717491 Search for a saddle point. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 49 Eigenvalues --- -0.00044 0.00198 0.00378 0.00726 0.00773 Eigenvalues --- 0.01109 0.01494 0.01567 0.01975 0.02143 Eigenvalues --- 0.02261 0.02353 0.02480 0.03042 0.03601 Eigenvalues --- 0.07160 0.07420 0.11974 0.13423 0.14404 Eigenvalues --- 0.14802 0.15445 0.15678 0.16000 0.16081 Eigenvalues --- 0.16283 0.18579 0.18718 0.34279 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34658 0.38507 0.44683 0.48276 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00991 -0.00059 -0.00017 -0.00614 -0.00934 R6 R7 R8 R9 R10 1 0.63973 0.00039 -0.00026 -0.00614 -0.00026 R11 R12 R13 R14 R15 1 0.00039 0.00991 -0.00934 -0.00017 -0.00059 R16 A1 A2 A3 A4 1 0.48943 0.00090 -0.00153 0.00118 -0.01104 A5 A6 A7 A8 A9 1 0.00490 0.00608 -0.00110 0.00027 -0.00025 A10 A11 A12 A13 A14 1 -0.08223 0.12952 0.00064 -0.00110 0.12952 A15 A16 A17 A18 A19 1 -0.08223 -0.00025 0.00027 0.00064 -0.01104 A20 A21 A22 A23 A24 1 0.00608 0.00490 -0.00153 0.00090 0.00118 A25 A26 A27 A28 A29 1 0.01087 -0.03313 0.03593 0.01087 0.03593 A30 D1 D2 D3 D4 1 -0.03313 0.04077 0.01908 0.05344 0.03175 D5 D6 D7 D8 D9 1 -0.08506 0.10219 0.07478 -0.06334 0.12390 D10 D11 D12 D13 D14 1 0.09649 0.00000 -0.08899 -0.14055 0.14055 D15 D16 D17 D18 D19 1 0.05157 0.00000 0.08899 0.00000 -0.05157 D20 D21 D22 D23 D24 1 0.08506 0.06334 -0.07478 -0.09649 -0.10219 D25 D26 D27 D28 D29 1 -0.12390 -0.05344 -0.04077 -0.03175 -0.01908 D30 D31 D32 D33 D34 1 0.15144 0.12974 0.00000 0.10907 0.09553 D35 D36 D37 D38 D39 1 -0.09553 0.01354 0.00000 -0.10907 0.00000 D40 D41 D42 1 -0.01354 -0.15144 -0.12974 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01482 0.00991 -0.00527 -0.00044 2 R2 0.00008 -0.00059 0.00023 0.00198 3 R3 -0.00029 -0.00017 0.00000 0.00378 4 R4 -0.04304 -0.00614 0.00000 0.00726 5 R5 -0.00095 -0.00934 0.00082 0.00773 6 R6 0.70087 0.63973 0.00000 0.01109 7 R7 -0.00380 0.00039 0.00030 0.01494 8 R8 -0.00309 -0.00026 0.00000 0.01567 9 R9 -0.04304 -0.00614 0.00000 0.01975 10 R10 -0.00309 -0.00026 0.00059 0.02143 11 R11 -0.00380 0.00039 0.00000 0.02261 12 R12 0.01482 0.00991 0.00000 0.02353 13 R13 -0.00095 -0.00934 -0.00014 0.02480 14 R14 -0.00029 -0.00017 -0.00023 0.03042 15 R15 0.00008 -0.00059 -0.00138 0.03601 16 R16 -0.46931 0.48943 0.00000 0.07160 17 A1 0.03039 0.00090 0.00166 0.07420 18 A2 -0.03349 -0.00153 0.00000 0.11974 19 A3 0.00167 0.00118 -0.00286 0.13423 20 A4 0.03062 -0.01104 0.00000 0.14404 21 A5 -0.01983 0.00490 -0.00042 0.14802 22 A6 -0.01082 0.00608 0.00000 0.15445 23 A7 -0.12040 -0.00110 -0.00110 0.15678 24 A8 -0.06361 0.00027 0.00000 0.16000 25 A9 0.07239 -0.00025 0.00088 0.16081 26 A10 0.03023 -0.08223 0.00000 0.16283 27 A11 -0.00970 0.12952 0.00000 0.18579 28 A12 -0.00680 0.00064 0.00028 0.18718 29 A13 -0.12040 -0.00110 0.00001 0.34279 30 A14 -0.00970 0.12952 -0.00002 0.34431 31 A15 0.03023 -0.08223 0.00000 0.34435 32 A16 0.07239 -0.00025 0.00000 0.34435 33 A17 -0.06361 0.00027 0.00000 0.34440 34 A18 -0.00680 0.00064 0.00000 0.34440 35 A19 0.03062 -0.01104 0.00008 0.34478 36 A20 -0.01082 0.00608 0.00000 0.34599 37 A21 -0.01983 0.00490 -0.00023 0.34658 38 A22 -0.03349 -0.00153 -0.00069 0.38507 39 A23 0.03039 0.00090 0.00071 0.44683 40 A24 0.00167 0.00118 0.00040 0.48276 41 A25 0.11044 0.01087 0.00000 0.49094 42 A26 -0.08803 -0.03313 0.00000 0.49094 43 A27 0.08434 0.03593 0.000001000.00000 44 A28 0.11044 0.01087 0.000001000.00000 45 A29 0.08434 0.03593 0.000001000.00000 46 A30 -0.08803 -0.03313 0.000001000.00000 47 D1 0.03536 0.04077 0.000001000.00000 48 D2 0.02927 0.01908 0.000001000.00000 49 D3 0.00231 0.05344 0.000001000.00000 50 D4 -0.00378 0.03175 0.000001000.00000 51 D5 0.03074 -0.08506 0.000001000.00000 52 D6 0.06699 0.10219 0.000001000.00000 53 D7 -0.01511 0.07478 0.000001000.00000 54 D8 0.03686 -0.06334 0.000001000.00000 55 D9 0.07311 0.12390 0.000001000.00000 56 D10 -0.00900 0.09649 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04210 -0.08899 0.000001000.00000 59 D13 -0.00901 -0.14055 0.000001000.00000 60 D14 0.00901 0.14055 0.000001000.00000 61 D15 -0.03309 0.05157 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04210 0.08899 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03309 -0.05157 0.000001000.00000 66 D20 -0.03074 0.08506 0.000001000.00000 67 D21 -0.03686 0.06334 0.000001000.00000 68 D22 0.01511 -0.07478 0.000001000.00000 69 D23 0.00900 -0.09649 0.000001000.00000 70 D24 -0.06699 -0.10219 0.000001000.00000 71 D25 -0.07311 -0.12390 0.000001000.00000 72 D26 -0.00231 -0.05344 0.000001000.00000 73 D27 -0.03536 -0.04077 0.000001000.00000 74 D28 0.00378 -0.03175 0.000001000.00000 75 D29 -0.02927 -0.01908 0.000001000.00000 76 D30 0.15219 0.15144 0.000001000.00000 77 D31 0.14610 0.12974 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09908 0.10907 0.000001000.00000 80 D34 0.12031 0.09553 0.000001000.00000 81 D35 -0.12031 -0.09553 0.000001000.00000 82 D36 -0.02123 0.01354 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09908 -0.10907 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02123 -0.01354 0.000001000.00000 87 D41 -0.15219 -0.15144 0.000001000.00000 88 D42 -0.14610 -0.12974 0.000001000.00000 RFO step: Lambda0=5.054471037D-03 Lambda=-2.98083704D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04342517 RMS(Int)= 0.00045591 Iteration 2 RMS(Cart)= 0.00038852 RMS(Int)= 0.00015938 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58094 0.00027 0.00000 0.00331 0.00320 2.58414 R2 2.02520 -0.00001 0.00000 -0.00024 -0.00024 2.02496 R3 2.02837 -0.00047 0.00000 -0.00021 -0.00021 2.02816 R4 2.61114 -0.00002 0.00000 -0.00225 -0.00236 2.60878 R5 2.04192 -0.00020 0.00000 -0.00309 -0.00309 2.03883 R6 8.21262 -0.00414 0.00000 0.19565 0.19562 8.40824 R7 2.02326 0.00003 0.00000 0.00010 0.00010 2.02335 R8 2.02768 -0.00008 0.00000 -0.00009 -0.00009 2.02759 R9 2.61114 -0.00002 0.00000 -0.00225 -0.00236 2.60878 R10 2.02768 -0.00008 0.00000 -0.00009 -0.00009 2.02759 R11 2.02326 0.00003 0.00000 0.00010 0.00010 2.02335 R12 2.58094 0.00027 0.00000 0.00331 0.00320 2.58414 R13 2.04192 -0.00020 0.00000 -0.00309 -0.00309 2.03883 R14 2.02837 -0.00047 0.00000 -0.00021 -0.00021 2.02816 R15 2.02520 -0.00001 0.00000 -0.00024 -0.00024 2.02496 R16 11.08295 -0.00301 0.00000 0.14594 0.14607 11.22902 A1 2.10160 0.00110 0.00000 0.00198 0.00202 2.10362 A2 2.13349 -0.00098 0.00000 -0.00238 -0.00242 2.13106 A3 2.04697 -0.00010 0.00000 0.00059 0.00059 2.04756 A4 2.20351 0.00043 0.00000 -0.00291 -0.00269 2.20081 A5 2.03918 0.00009 0.00000 0.00192 0.00180 2.04098 A6 2.04049 -0.00053 0.00000 0.00097 0.00086 2.04135 A7 0.94595 0.00003 0.00000 0.00042 0.00032 0.94627 A8 2.11906 -0.00028 0.00000 -0.00025 -0.00078 2.11828 A9 2.11069 0.00021 0.00000 0.00106 0.00131 2.11200 A10 1.33326 -0.00002 0.00000 -0.02668 -0.02617 1.30710 A11 2.59848 -0.00022 0.00000 0.03718 0.03729 2.63576 A12 2.05309 0.00006 0.00000 -0.00049 -0.00028 2.05280 A13 0.94595 0.00003 0.00000 0.00042 0.00032 0.94627 A14 2.59848 -0.00022 0.00000 0.03718 0.03729 2.63576 A15 1.33326 -0.00002 0.00000 -0.02668 -0.02617 1.30710 A16 2.11069 0.00021 0.00000 0.00106 0.00131 2.11200 A17 2.11906 -0.00028 0.00000 -0.00025 -0.00078 2.11828 A18 2.05309 0.00006 0.00000 -0.00049 -0.00028 2.05280 A19 2.20351 0.00043 0.00000 -0.00291 -0.00269 2.20081 A20 2.04049 -0.00053 0.00000 0.00097 0.00086 2.04135 A21 2.03918 0.00009 0.00000 0.00192 0.00180 2.04098 A22 2.13349 -0.00098 0.00000 -0.00238 -0.00242 2.13106 A23 2.10160 0.00110 0.00000 0.00198 0.00202 2.10362 A24 2.04697 -0.00010 0.00000 0.00059 0.00059 2.04756 A25 0.41001 0.00006 0.00000 0.00563 0.00570 0.41571 A26 1.77375 0.00118 0.00000 -0.00723 -0.00724 1.76651 A27 2.43101 -0.00120 0.00000 0.00611 0.00613 2.43714 A28 0.41001 0.00006 0.00000 0.00563 0.00570 0.41571 A29 2.43101 -0.00120 0.00000 0.00611 0.00613 2.43714 A30 1.77375 0.00118 0.00000 -0.00723 -0.00724 1.76651 D1 3.06551 0.00004 0.00000 0.01736 0.01733 3.08284 D2 -0.08014 0.00004 0.00000 0.01070 0.01065 -0.06949 D3 -0.12871 0.00032 0.00000 0.02185 0.02183 -0.10688 D4 3.00883 0.00033 0.00000 0.01519 0.01515 3.02397 D5 -2.65786 0.00057 0.00000 -0.01889 -0.01895 -2.67681 D6 2.94987 0.00003 0.00000 0.03978 0.03966 2.98953 D7 -0.16252 0.00021 0.00000 0.02657 0.02651 -0.13601 D8 0.48779 0.00057 0.00000 -0.01222 -0.01227 0.47552 D9 -0.18766 0.00003 0.00000 0.04645 0.04634 -0.14132 D10 2.98313 0.00021 0.00000 0.03324 0.03319 3.01632 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.53918 0.00062 0.00000 -0.02204 -0.02225 -1.56143 D13 0.58120 0.00055 0.00000 -0.04376 -0.04415 0.53704 D14 -0.58120 -0.00055 0.00000 0.04376 0.04415 -0.53704 D15 1.02122 0.00007 0.00000 0.02172 0.02190 1.04312 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.53918 -0.00062 0.00000 0.02204 0.02225 1.56143 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02122 -0.00007 0.00000 -0.02172 -0.02190 -1.04312 D20 2.65786 -0.00057 0.00000 0.01889 0.01895 2.67681 D21 -0.48779 -0.00057 0.00000 0.01222 0.01227 -0.47552 D22 0.16252 -0.00021 0.00000 -0.02657 -0.02651 0.13601 D23 -2.98313 -0.00021 0.00000 -0.03324 -0.03319 -3.01632 D24 -2.94987 -0.00003 0.00000 -0.03978 -0.03966 -2.98953 D25 0.18766 -0.00003 0.00000 -0.04645 -0.04634 0.14132 D26 0.12871 -0.00032 0.00000 -0.02185 -0.02183 0.10688 D27 -3.06551 -0.00004 0.00000 -0.01736 -0.01733 -3.08284 D28 -3.00883 -0.00033 0.00000 -0.01519 -0.01515 -3.02397 D29 0.08014 -0.00004 0.00000 -0.01070 -0.01065 0.06949 D30 2.36449 -0.00072 0.00000 0.03731 0.03720 2.40168 D31 -0.78117 -0.00071 0.00000 0.03065 0.03052 -0.75064 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.24195 -0.00075 0.00000 0.01486 0.01479 2.25674 D34 -0.60396 -0.00034 0.00000 0.01814 0.01805 -0.58591 D35 0.60396 0.00034 0.00000 -0.01814 -0.01805 0.58591 D36 -0.29569 -0.00042 0.00000 -0.00328 -0.00326 -0.29894 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.24195 0.00075 0.00000 -0.01486 -0.01479 -2.25674 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.29569 0.00042 0.00000 0.00328 0.00326 0.29894 D41 -2.36449 0.00072 0.00000 -0.03731 -0.03720 -2.40168 D42 0.78117 0.00071 0.00000 -0.03065 -0.03052 0.75064 Item Value Threshold Converged? Maximum Force 0.004144 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.120291 0.001800 NO RMS Displacement 0.043403 0.001200 NO Predicted change in Energy= 1.463530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287900 0.224799 -0.015196 2 6 0 0.690603 0.391344 1.280974 3 6 0 1.513086 1.393791 1.754709 4 6 0 1.031853 -2.645819 3.556807 5 6 0 1.854335 -1.643373 4.030542 6 6 0 2.257039 -1.476828 5.326712 7 1 0 -0.310584 -0.618833 -0.295112 8 1 0 0.323652 -0.322109 2.002333 9 1 0 2.221287 -0.929920 3.309183 10 1 0 2.030165 -2.195126 6.091205 11 1 0 2.855523 -0.633196 5.606628 12 1 0 0.514774 0.943098 -0.779689 13 1 0 1.671133 1.535719 2.804139 14 1 0 2.005908 2.068687 1.081750 15 1 0 0.539031 -3.320716 4.229766 16 1 0 0.873805 -2.787747 2.507377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367466 0.000000 3 C 2.449527 1.380508 0.000000 4 C 4.642534 3.810542 4.449448 0.000000 5 C 4.723535 3.613097 3.810542 1.380508 0.000000 6 C 5.942140 4.723535 4.642534 2.449527 1.367466 7 H 1.071565 2.122941 3.402674 4.555007 4.944476 8 H 2.090648 1.078901 2.102470 2.884019 2.863977 9 H 4.015328 2.863977 2.884019 2.102470 1.078901 10 H 6.795562 5.623396 5.652689 2.760964 2.140486 11 H 6.239691 4.944476 4.555007 3.402674 2.122941 12 H 1.073254 2.140486 2.760964 5.652689 5.623396 13 H 3.403013 2.142677 1.070713 4.296562 3.412367 14 H 2.748593 2.140840 1.072955 5.413064 4.743178 15 H 5.536556 4.743178 5.413064 1.072955 2.140840 16 H 3.972668 3.412367 4.296562 1.070713 2.142677 6 7 8 9 10 6 C 0.000000 7 H 6.239691 0.000000 8 H 4.015328 2.401782 0.000000 9 H 2.090648 4.415664 2.382921 0.000000 10 H 1.073254 6.982038 4.810328 3.062176 0.000000 11 H 1.071565 6.697386 4.415664 2.401782 1.831845 12 H 6.795562 1.831845 3.062176 4.810328 7.704158 13 H 3.972668 4.263174 2.431074 2.576259 4.985269 14 H 5.536556 3.805870 3.064860 3.741589 6.578399 15 H 2.748593 5.338216 3.741589 3.064860 2.637306 16 H 3.403013 3.736430 2.576259 2.431074 3.812111 11 12 13 14 15 11 H 0.000000 12 H 6.982038 0.000000 13 H 3.736430 3.812111 0.000000 14 H 5.338216 2.637306 1.833782 0.000000 15 H 3.805870 6.578399 5.186427 6.411505 0.000000 16 H 4.263174 4.985269 4.406377 5.186427 1.833782 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984569 0.850813 -2.670954 2 6 0 -0.581866 1.017358 -1.374784 3 6 0 0.240617 2.019805 -0.901049 4 6 0 -0.240617 -2.019805 0.901049 5 6 0 0.581866 -1.017358 1.374784 6 6 0 0.984569 -0.850813 2.670954 7 1 0 -1.583053 0.007182 -2.950870 8 1 0 -0.948818 0.303906 -0.653425 9 1 0 0.948818 -0.303906 0.653425 10 1 0 0.757695 -1.569112 3.435447 11 1 0 1.583053 -0.007182 2.950870 12 1 0 -0.757695 1.569112 -3.435447 13 1 0 0.398664 2.161733 0.148381 14 1 0 0.733438 2.694702 -1.574008 15 1 0 -0.733438 -2.694702 1.574008 16 1 0 -0.398664 -2.161733 -0.148381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8288564 1.2294560 1.0273698 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.2562262484 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.465562051 A.U. after 11 cycles Convg = 0.3831D-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 0.000308836 -0.001514997 0.003109289 2 6 -0.002727990 0.000736077 0.000593600 3 6 0.000267989 -0.004279112 0.000825216 4 6 -0.000267989 0.004279112 -0.000825216 5 6 0.002727990 -0.000736077 -0.000593600 6 6 -0.000308836 0.001514997 -0.003109289 7 1 -0.000053022 0.000398306 -0.000972932 8 1 -0.000208957 0.000358359 0.000226146 9 1 0.000208957 -0.000358359 -0.000226146 10 1 -0.001240294 0.000539795 -0.000389119 11 1 0.000053022 -0.000398306 0.000972932 12 1 0.001240294 -0.000539795 0.000389119 13 1 -0.000460446 0.000147646 0.000082938 14 1 0.000274483 0.000169436 0.000490839 15 1 -0.000274483 -0.000169436 -0.000490839 16 1 0.000460446 -0.000147646 -0.000082938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279112 RMS 0.001344062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003895439 RMS 0.000662813 Search for a saddle point. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 50 Eigenvalues --- -0.00046 0.00201 0.00372 0.00712 0.00768 Eigenvalues --- 0.01092 0.01489 0.01548 0.01863 0.02084 Eigenvalues --- 0.02155 0.02353 0.02474 0.02993 0.03563 Eigenvalues --- 0.07145 0.07304 0.12333 0.13455 0.14507 Eigenvalues --- 0.14946 0.15469 0.15716 0.15999 0.16081 Eigenvalues --- 0.16386 0.18654 0.18922 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34658 0.38527 0.44749 0.48354 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00735 -0.00071 0.00004 -0.00561 -0.00755 R6 R7 R8 R9 R10 1 0.59858 0.00041 -0.00035 -0.00561 -0.00035 R11 R12 R13 R14 R15 1 0.00041 0.00735 -0.00755 0.00004 -0.00071 R16 A1 A2 A3 A4 1 0.51156 0.00556 -0.00430 -0.00034 -0.00943 A5 A6 A7 A8 A9 1 0.00505 0.00423 0.00395 -0.00197 0.00124 A10 A11 A12 A13 A14 1 -0.08436 0.14177 0.00095 0.00395 0.14177 A15 A16 A17 A18 A19 1 -0.08436 0.00124 -0.00197 0.00095 -0.00943 A20 A21 A22 A23 A24 1 0.00423 0.00505 -0.00430 0.00556 -0.00034 A25 A26 A27 A28 A29 1 0.00399 -0.02576 0.03021 0.00399 0.03021 A30 D1 D2 D3 D4 1 -0.02576 0.03153 0.01345 0.05465 0.03656 D5 D6 D7 D8 D9 1 -0.09545 0.09550 0.07888 -0.07736 0.11359 D10 D11 D12 D13 D14 1 0.09696 0.00000 -0.08999 -0.14605 0.14605 D15 D16 D17 D18 D19 1 0.05606 0.00000 0.08999 0.00000 -0.05606 D20 D21 D22 D23 D24 1 0.09545 0.07736 -0.07888 -0.09696 -0.09550 D25 D26 D27 D28 D29 1 -0.11359 -0.05465 -0.03153 -0.03656 -0.01345 D30 D31 D32 D33 D34 1 0.15603 0.13794 0.00000 0.12207 0.10749 D35 D36 D37 D38 D39 1 -0.10749 0.01458 0.00000 -0.12207 0.00000 D40 D41 D42 1 -0.01458 -0.15603 -0.13794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01407 0.00735 -0.00506 -0.00046 2 R2 0.00016 -0.00071 -0.00020 0.00201 3 R3 -0.00020 0.00004 0.00000 0.00372 4 R4 -0.04394 -0.00561 0.00000 0.00712 5 R5 -0.00103 -0.00755 0.00060 0.00768 6 R6 0.70477 0.59858 0.00000 0.01092 7 R7 -0.00369 0.00041 0.00005 0.01489 8 R8 -0.00300 -0.00035 0.00000 0.01548 9 R9 -0.04394 -0.00561 0.00000 0.01863 10 R10 -0.00300 -0.00035 0.00032 0.02084 11 R11 -0.00369 0.00041 0.00000 0.02155 12 R12 0.01407 0.00735 0.00000 0.02353 13 R13 -0.00103 -0.00755 0.00000 0.02474 14 R14 -0.00020 0.00004 0.00005 0.02993 15 R15 0.00016 -0.00071 -0.00121 0.03563 16 R16 -0.47055 0.51156 0.00000 0.07145 17 A1 0.03248 0.00556 0.00158 0.07304 18 A2 -0.03578 -0.00430 0.00000 0.12333 19 A3 0.00196 -0.00034 -0.00247 0.13455 20 A4 0.03327 -0.00943 0.00000 0.14507 21 A5 -0.02134 0.00505 -0.00039 0.14946 22 A6 -0.01199 0.00423 0.00000 0.15469 23 A7 -0.12038 0.00395 0.00104 0.15716 24 A8 -0.06585 -0.00197 0.00000 0.15999 25 A9 0.07646 0.00124 0.00078 0.16081 26 A10 0.03099 -0.08436 0.00000 0.16386 27 A11 -0.00945 0.14177 0.00000 0.18654 28 A12 -0.00956 0.00095 0.00014 0.18922 29 A13 -0.12038 0.00395 -0.00001 0.34280 30 A14 -0.00945 0.14177 -0.00004 0.34431 31 A15 0.03099 -0.08436 0.00000 0.34435 32 A16 0.07646 0.00124 0.00000 0.34435 33 A17 -0.06585 -0.00197 0.00000 0.34440 34 A18 -0.00956 0.00095 0.00000 0.34440 35 A19 0.03327 -0.00943 -0.00002 0.34478 36 A20 -0.01199 0.00423 0.00000 0.34599 37 A21 -0.02134 0.00505 -0.00001 0.34658 38 A22 -0.03578 -0.00430 -0.00059 0.38527 39 A23 0.03248 0.00556 0.00021 0.44749 40 A24 0.00196 -0.00034 0.00044 0.48354 41 A25 0.11382 0.00399 0.00000 0.49094 42 A26 -0.08830 -0.02576 0.00000 0.49094 43 A27 0.08421 0.03021 0.000001000.00000 44 A28 0.11382 0.00399 0.000001000.00000 45 A29 0.08421 0.03021 0.000001000.00000 46 A30 -0.08830 -0.02576 0.000001000.00000 47 D1 0.03666 0.03153 0.000001000.00000 48 D2 0.02956 0.01345 0.000001000.00000 49 D3 0.00267 0.05465 0.000001000.00000 50 D4 -0.00443 0.03656 0.000001000.00000 51 D5 0.02854 -0.09545 0.000001000.00000 52 D6 0.06444 0.09550 0.000001000.00000 53 D7 -0.01492 0.07888 0.000001000.00000 54 D8 0.03569 -0.07736 0.000001000.00000 55 D9 0.07160 0.11359 0.000001000.00000 56 D10 -0.00777 0.09696 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04315 -0.08999 0.000001000.00000 59 D13 -0.01122 -0.14605 0.000001000.00000 60 D14 0.01122 0.14605 0.000001000.00000 61 D15 -0.03193 0.05606 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04315 0.08999 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03193 -0.05606 0.000001000.00000 66 D20 -0.02854 0.09545 0.000001000.00000 67 D21 -0.03569 0.07736 0.000001000.00000 68 D22 0.01492 -0.07888 0.000001000.00000 69 D23 0.00777 -0.09696 0.000001000.00000 70 D24 -0.06444 -0.09550 0.000001000.00000 71 D25 -0.07160 -0.11359 0.000001000.00000 72 D26 -0.00267 -0.05465 0.000001000.00000 73 D27 -0.03666 -0.03153 0.000001000.00000 74 D28 0.00443 -0.03656 0.000001000.00000 75 D29 -0.02956 -0.01345 0.000001000.00000 76 D30 0.14787 0.15603 0.000001000.00000 77 D31 0.14076 0.13794 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09328 0.12207 0.000001000.00000 80 D34 0.11538 0.10749 0.000001000.00000 81 D35 -0.11538 -0.10749 0.000001000.00000 82 D36 -0.02210 0.01458 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09328 -0.12207 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02210 -0.01458 0.000001000.00000 87 D41 -0.14787 -0.15603 0.000001000.00000 88 D42 -0.14076 -0.13794 0.000001000.00000 RFO step: Lambda0=4.836532582D-03 Lambda=-2.03239023D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04332727 RMS(Int)= 0.00044126 Iteration 2 RMS(Cart)= 0.00041438 RMS(Int)= 0.00016078 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58414 0.00000 0.00000 0.00189 0.00182 2.58595 R2 2.02496 -0.00003 0.00000 -0.00023 -0.00023 2.02473 R3 2.02816 -0.00038 0.00000 -0.00008 -0.00008 2.02808 R4 2.60878 0.00013 0.00000 -0.00165 -0.00164 2.60714 R5 2.03883 -0.00001 0.00000 -0.00181 -0.00181 2.03702 R6 8.40824 -0.00390 0.00000 0.15448 0.15443 8.56267 R7 2.02335 0.00003 0.00000 0.00007 0.00007 2.02343 R8 2.02759 -0.00008 0.00000 -0.00014 -0.00014 2.02745 R9 2.60878 0.00013 0.00000 -0.00165 -0.00164 2.60714 R10 2.02759 -0.00008 0.00000 -0.00014 -0.00014 2.02745 R11 2.02335 0.00003 0.00000 0.00007 0.00007 2.02343 R12 2.58414 0.00000 0.00000 0.00189 0.00182 2.58595 R13 2.03883 -0.00001 0.00000 -0.00181 -0.00181 2.03702 R14 2.02816 -0.00038 0.00000 -0.00008 -0.00008 2.02808 R15 2.02496 -0.00003 0.00000 -0.00023 -0.00023 2.02473 R16 11.22902 -0.00293 0.00000 0.17040 0.17047 11.39949 A1 2.10362 0.00096 0.00000 0.00359 0.00349 2.10711 A2 2.13106 -0.00084 0.00000 -0.00283 -0.00274 2.12832 A3 2.04756 -0.00011 0.00000 -0.00040 -0.00042 2.04714 A4 2.20081 0.00033 0.00000 -0.00205 -0.00207 2.19875 A5 2.04098 0.00007 0.00000 0.00219 0.00220 2.04317 A6 2.04135 -0.00040 0.00000 -0.00020 -0.00020 2.04115 A7 0.94627 0.00005 0.00000 0.00559 0.00560 0.95188 A8 2.11828 -0.00015 0.00000 -0.00086 -0.00126 2.11701 A9 2.11200 0.00015 0.00000 0.00120 0.00113 2.11313 A10 1.30710 0.00008 0.00000 -0.03109 -0.03045 1.27664 A11 2.63576 -0.00019 0.00000 0.04541 0.04542 2.68119 A12 2.05280 0.00000 0.00000 -0.00026 0.00019 2.05300 A13 0.94627 0.00005 0.00000 0.00559 0.00560 0.95188 A14 2.63576 -0.00019 0.00000 0.04541 0.04542 2.68119 A15 1.30710 0.00008 0.00000 -0.03109 -0.03045 1.27664 A16 2.11200 0.00015 0.00000 0.00120 0.00113 2.11313 A17 2.11828 -0.00015 0.00000 -0.00086 -0.00126 2.11701 A18 2.05280 0.00000 0.00000 -0.00026 0.00019 2.05300 A19 2.20081 0.00033 0.00000 -0.00205 -0.00207 2.19875 A20 2.04135 -0.00040 0.00000 -0.00020 -0.00020 2.04115 A21 2.04098 0.00007 0.00000 0.00219 0.00220 2.04317 A22 2.13106 -0.00084 0.00000 -0.00283 -0.00274 2.12832 A23 2.10362 0.00096 0.00000 0.00359 0.00349 2.10711 A24 2.04756 -0.00011 0.00000 -0.00040 -0.00042 2.04714 A25 0.41571 0.00000 0.00000 -0.00269 -0.00260 0.41311 A26 1.76651 0.00107 0.00000 -0.00249 -0.00242 1.76409 A27 2.43714 -0.00108 0.00000 0.00427 0.00421 2.44135 A28 0.41571 0.00000 0.00000 -0.00269 -0.00260 0.41311 A29 2.43714 -0.00108 0.00000 0.00427 0.00421 2.44135 A30 1.76651 0.00107 0.00000 -0.00249 -0.00242 1.76409 D1 3.08284 -0.00007 0.00000 0.00995 0.00994 3.09278 D2 -0.06949 0.00000 0.00000 0.00401 0.00401 -0.06548 D3 -0.10688 0.00022 0.00000 0.01911 0.01914 -0.08774 D4 3.02397 0.00028 0.00000 0.01317 0.01321 3.03719 D5 -2.67681 0.00049 0.00000 -0.03229 -0.03209 -2.70890 D6 2.98953 -0.00012 0.00000 0.02925 0.02914 3.01867 D7 -0.13601 0.00019 0.00000 0.02327 0.02335 -0.11267 D8 0.47552 0.00042 0.00000 -0.02636 -0.02618 0.44934 D9 -0.14132 -0.00019 0.00000 0.03518 0.03504 -0.10628 D10 3.01632 0.00013 0.00000 0.02920 0.02925 3.04557 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.56143 0.00056 0.00000 -0.01929 -0.01933 -1.58076 D13 0.53704 0.00056 0.00000 -0.04636 -0.04668 0.49036 D14 -0.53704 -0.00056 0.00000 0.04636 0.04668 -0.49036 D15 1.04312 0.00000 0.00000 0.02707 0.02735 1.07047 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.56143 -0.00056 0.00000 0.01929 0.01933 1.58076 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04312 0.00000 0.00000 -0.02707 -0.02735 -1.07047 D20 2.67681 -0.00049 0.00000 0.03229 0.03209 2.70890 D21 -0.47552 -0.00042 0.00000 0.02636 0.02618 -0.44934 D22 0.13601 -0.00019 0.00000 -0.02327 -0.02335 0.11267 D23 -3.01632 -0.00013 0.00000 -0.02920 -0.02925 -3.04557 D24 -2.98953 0.00012 0.00000 -0.02925 -0.02914 -3.01867 D25 0.14132 0.00019 0.00000 -0.03518 -0.03504 0.10628 D26 0.10688 -0.00022 0.00000 -0.01911 -0.01914 0.08774 D27 -3.08284 0.00007 0.00000 -0.00995 -0.00994 -3.09278 D28 -3.02397 -0.00028 0.00000 -0.01317 -0.01321 -3.03719 D29 0.06949 0.00000 0.00000 -0.00401 -0.00401 0.06548 D30 2.40168 -0.00073 0.00000 0.04665 0.04669 2.44837 D31 -0.75064 -0.00067 0.00000 0.04070 0.04076 -0.70988 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 2.25674 -0.00069 0.00000 0.03753 0.03758 2.29432 D34 -0.58591 -0.00031 0.00000 0.03177 0.03181 -0.55411 D35 0.58591 0.00031 0.00000 -0.03177 -0.03181 0.55411 D36 -0.29894 -0.00038 0.00000 0.00575 0.00577 -0.29317 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.25674 0.00069 0.00000 -0.03753 -0.03758 -2.29432 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.29894 0.00038 0.00000 -0.00575 -0.00577 0.29317 D41 -2.40168 0.00073 0.00000 -0.04665 -0.04669 -2.44837 D42 0.75064 0.00067 0.00000 -0.04070 -0.04076 0.70988 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.103380 0.001800 NO RMS Displacement 0.043337 0.001200 NO Predicted change in Energy= 1.431531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279354 0.253203 -0.053118 2 6 0 0.696039 0.410816 1.240762 3 6 0 1.508703 1.420631 1.713258 4 6 0 1.036236 -2.672659 3.598258 5 6 0 1.848900 -1.662844 4.070754 6 6 0 2.265585 -1.505232 5.364634 7 1 0 -0.317359 -0.590122 -0.337239 8 1 0 0.346040 -0.311588 1.960203 9 1 0 2.198899 -0.940441 3.351313 10 1 0 2.043043 -2.229157 6.125021 11 1 0 2.862298 -0.661906 5.648754 12 1 0 0.501896 0.977128 -0.813505 13 1 0 1.699230 1.537227 2.760451 14 1 0 1.965096 2.123394 1.043256 15 1 0 0.579842 -3.375422 4.268260 16 1 0 0.845709 -2.789256 2.551065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368427 0.000000 3 C 2.448320 1.379638 0.000000 4 C 4.739841 3.896324 4.531167 0.000000 5 C 4.810512 3.692967 3.896324 1.379638 0.000000 6 C 6.032349 4.810512 4.739841 2.448320 1.368427 7 H 1.071442 2.125779 3.403258 4.653742 5.027306 8 H 2.092104 1.077943 2.100797 2.955377 2.922141 9 H 4.086513 2.922141 2.955377 2.100797 1.077943 10 H 6.887823 5.713131 5.750663 2.755882 2.139723 11 H 6.326166 5.027306 4.653742 3.403258 2.125779 12 H 1.073211 2.139723 2.755882 5.750663 5.713131 13 H 3.403077 2.141179 1.070752 4.343343 3.461178 14 H 2.746156 2.140663 1.072881 5.512979 4.849211 15 H 5.650798 4.849211 5.512979 1.072881 2.140663 16 H 4.044636 3.461178 4.343343 1.070752 2.141179 6 7 8 9 10 6 C 0.000000 7 H 6.326166 0.000000 8 H 4.086513 2.407471 0.000000 9 H 2.092104 4.478804 2.400776 0.000000 10 H 1.073211 7.072392 4.889028 3.062440 0.000000 11 H 1.071442 6.778457 4.478804 2.407471 1.831470 12 H 6.887823 1.831470 3.062440 4.889028 7.797342 13 H 4.044636 4.264731 2.426857 2.595693 5.062034 14 H 5.650798 3.805067 3.064518 3.843029 6.691421 15 H 2.746156 5.456508 3.843029 3.064518 2.627250 16 H 3.403077 3.811982 2.595693 2.426857 3.810575 11 12 13 14 15 11 H 0.000000 12 H 7.072392 0.000000 13 H 3.811982 3.810575 0.000000 14 H 5.456508 2.627250 1.833858 0.000000 15 H 3.805067 6.691421 5.259338 6.523538 0.000000 16 H 4.264731 5.062034 4.414838 5.259338 1.833858 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993116 0.879217 -2.708876 2 6 0 -0.576431 1.036830 -1.414996 3 6 0 0.236234 2.046645 -0.942500 4 6 0 -0.236234 -2.046645 0.942500 5 6 0 0.576431 -1.036830 1.414996 6 6 0 0.993116 -0.879217 2.708876 7 1 0 -1.589828 0.035892 -2.992996 8 1 0 -0.926429 0.314427 -0.695555 9 1 0 0.926429 -0.314427 0.695555 10 1 0 0.770573 -1.603143 3.469263 11 1 0 1.589828 -0.035892 2.992996 12 1 0 -0.770573 1.603143 -3.469263 13 1 0 0.426761 2.163241 0.104693 14 1 0 0.692627 2.749408 -1.612502 15 1 0 -0.692627 -2.749408 1.612502 16 1 0 -0.426761 -2.163241 -0.104693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8494175 1.1822434 0.9933643 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.0750951536 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.464131954 A.U. after 11 cycles Convg = 0.3630D-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 0.000697033 -0.001397409 0.002867317 2 6 -0.002933095 0.000742939 0.000523117 3 6 0.000346354 -0.004034286 0.000928325 4 6 -0.000346354 0.004034286 -0.000928325 5 6 0.002933095 -0.000742939 -0.000523117 6 6 -0.000697033 0.001397409 -0.002867317 7 1 -0.000116263 0.000364887 -0.000694718 8 1 -0.000105203 0.000127721 0.000139293 9 1 0.000105203 -0.000127721 -0.000139293 10 1 -0.001020762 0.000437617 -0.000316342 11 1 0.000116263 -0.000364887 0.000694718 12 1 0.001020762 -0.000437617 0.000316342 13 1 -0.000509741 0.000401632 0.000073914 14 1 0.000394025 0.000063118 0.000423646 15 1 -0.000394025 -0.000063118 -0.000423646 16 1 0.000509741 -0.000401632 -0.000073914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034286 RMS 0.001292944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003608325 RMS 0.000605072 Search for a saddle point. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 51 Eigenvalues --- -0.00044 0.00200 0.00368 0.00692 0.00761 Eigenvalues --- 0.01059 0.01480 0.01507 0.01722 0.02012 Eigenvalues --- 0.02059 0.02353 0.02470 0.02934 0.03533 Eigenvalues --- 0.07093 0.07131 0.12804 0.13540 0.14678 Eigenvalues --- 0.15090 0.15534 0.15771 0.15998 0.16083 Eigenvalues --- 0.16514 0.18801 0.19086 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34658 0.38541 0.44791 0.48420 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00565 -0.00088 -0.00022 -0.00429 -0.00640 R6 R7 R8 R9 R10 1 0.56071 0.00042 -0.00029 -0.00429 -0.00029 R11 R12 R13 R14 R15 1 0.00042 0.00565 -0.00640 -0.00022 -0.00088 R16 A1 A2 A3 A4 1 0.52084 0.00614 -0.00614 0.00061 -0.00785 A5 A6 A7 A8 A9 1 0.00372 0.00393 0.00735 -0.00235 0.00142 A10 A11 A12 A13 A14 1 -0.08305 0.14848 0.00103 0.00735 0.14848 A15 A16 A17 A18 A19 1 -0.08305 0.00142 -0.00235 0.00103 -0.00785 A20 A21 A22 A23 A24 1 0.00393 0.00372 -0.00614 0.00614 0.00061 A25 A26 A27 A28 A29 1 -0.00171 -0.01964 0.02594 -0.00171 0.02594 A30 D1 D2 D3 D4 1 -0.01964 0.03762 0.02286 0.05661 0.04186 D5 D6 D7 D8 D9 1 -0.10547 0.08867 0.07620 -0.09073 0.10340 D10 D11 D12 D13 D14 1 0.09094 0.00000 -0.09050 -0.15274 0.15274 D15 D16 D17 D18 D19 1 0.06224 0.00000 0.09050 0.00000 -0.06224 D20 D21 D22 D23 D24 1 0.10547 0.09073 -0.07620 -0.09094 -0.08867 D25 D26 D27 D28 D29 1 -0.10340 -0.05661 -0.03762 -0.04186 -0.02286 D30 D31 D32 D33 D34 1 0.16567 0.15092 0.00000 0.13918 0.11009 D35 D36 D37 D38 D39 1 -0.11009 0.02909 0.00000 -0.13918 0.00000 D40 D41 D42 1 -0.02909 -0.16567 -0.15092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01203 0.00565 -0.00488 -0.00044 2 R2 0.00023 -0.00088 -0.00050 0.00200 3 R3 -0.00014 -0.00022 0.00000 0.00368 4 R4 -0.04473 -0.00429 0.00000 0.00692 5 R5 -0.00106 -0.00640 0.00037 0.00761 6 R6 0.70774 0.56071 0.00000 0.01059 7 R7 -0.00361 0.00042 0.00027 0.01480 8 R8 -0.00294 -0.00029 0.00000 0.01507 9 R9 -0.04473 -0.00429 0.00000 0.01722 10 R10 -0.00294 -0.00029 -0.00017 0.02012 11 R11 -0.00361 0.00042 0.00000 0.02059 12 R12 0.01203 0.00565 0.00000 0.02353 13 R13 -0.00106 -0.00640 0.00022 0.02470 14 R14 -0.00014 -0.00022 0.00020 0.02934 15 R15 0.00023 -0.00088 -0.00095 0.03533 16 R16 -0.46882 0.52084 0.00000 0.07093 17 A1 0.03430 0.00614 0.00132 0.07131 18 A2 -0.03756 -0.00614 0.00000 0.12804 19 A3 0.00220 0.00061 -0.00191 0.13540 20 A4 0.03586 -0.00785 0.00000 0.14678 21 A5 -0.02284 0.00372 -0.00015 0.15090 22 A6 -0.01313 0.00393 0.00000 0.15534 23 A7 -0.12044 0.00735 0.00087 0.15771 24 A8 -0.06835 -0.00235 0.00000 0.15998 25 A9 0.08160 0.00142 0.00051 0.16083 26 A10 0.03121 -0.08305 0.00000 0.16514 27 A11 -0.00852 0.14848 0.00000 0.18801 28 A12 -0.01260 0.00103 0.00016 0.19086 29 A13 -0.12044 0.00735 -0.00002 0.34280 30 A14 -0.00852 0.14848 -0.00005 0.34431 31 A15 0.03121 -0.08305 0.00000 0.34435 32 A16 0.08160 0.00142 0.00000 0.34435 33 A17 -0.06835 -0.00235 0.00000 0.34440 34 A18 -0.01260 0.00103 0.00000 0.34440 35 A19 0.03586 -0.00785 -0.00003 0.34478 36 A20 -0.01313 0.00393 0.00000 0.34599 37 A21 -0.02284 0.00372 0.00006 0.34658 38 A22 -0.03756 -0.00614 -0.00048 0.38541 39 A23 0.03430 0.00614 -0.00006 0.44791 40 A24 0.00220 0.00061 0.00052 0.48420 41 A25 0.11693 -0.00171 0.00000 0.49094 42 A26 -0.08901 -0.01964 0.00000 0.49094 43 A27 0.08482 0.02594 0.000001000.00000 44 A28 0.11693 -0.00171 0.000001000.00000 45 A29 0.08482 0.02594 0.000001000.00000 46 A30 -0.08901 -0.01964 0.000001000.00000 47 D1 0.03714 0.03762 0.000001000.00000 48 D2 0.02879 0.02286 0.000001000.00000 49 D3 0.00384 0.05661 0.000001000.00000 50 D4 -0.00450 0.04186 0.000001000.00000 51 D5 0.02494 -0.10547 0.000001000.00000 52 D6 0.06134 0.08867 0.000001000.00000 53 D7 -0.01505 0.07620 0.000001000.00000 54 D8 0.03336 -0.09073 0.000001000.00000 55 D9 0.06976 0.10340 0.000001000.00000 56 D10 -0.00663 0.09094 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04434 -0.09050 0.000001000.00000 59 D13 -0.01417 -0.15274 0.000001000.00000 60 D14 0.01417 0.15274 0.000001000.00000 61 D15 -0.03018 0.06224 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04434 0.09050 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03018 -0.06224 0.000001000.00000 66 D20 -0.02494 0.10547 0.000001000.00000 67 D21 -0.03336 0.09073 0.000001000.00000 68 D22 0.01505 -0.07620 0.000001000.00000 69 D23 0.00663 -0.09094 0.000001000.00000 70 D24 -0.06134 -0.08867 0.000001000.00000 71 D25 -0.06976 -0.10340 0.000001000.00000 72 D26 -0.00384 -0.05661 0.000001000.00000 73 D27 -0.03714 -0.03762 0.000001000.00000 74 D28 0.00450 -0.04186 0.000001000.00000 75 D29 -0.02879 -0.02286 0.000001000.00000 76 D30 0.14518 0.16567 0.000001000.00000 77 D31 0.13684 0.15092 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09070 0.13918 0.000001000.00000 80 D34 0.11237 0.11009 0.000001000.00000 81 D35 -0.11237 -0.11009 0.000001000.00000 82 D36 -0.02166 0.02909 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09070 -0.13918 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02166 -0.02909 0.000001000.00000 87 D41 -0.14518 -0.16567 0.000001000.00000 88 D42 -0.13684 -0.15092 0.000001000.00000 RFO step: Lambda0=4.662249223D-03 Lambda=-2.25053860D-04. 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)= 0.04227205 RMS(Int)= 0.00046242 Iteration 2 RMS(Cart)= 0.00045699 RMS(Int)= 0.00022207 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58595 -0.00012 0.00000 0.00097 0.00095 2.58691 R2 2.02473 -0.00004 0.00000 -0.00026 -0.00026 2.02447 R3 2.02808 -0.00031 0.00000 -0.00019 -0.00019 2.02788 R4 2.60714 0.00027 0.00000 -0.00084 -0.00073 2.60641 R5 2.03702 0.00004 0.00000 -0.00096 -0.00096 2.03605 R6 8.56267 -0.00361 0.00000 0.11830 0.11824 8.68091 R7 2.02343 0.00003 0.00000 0.00005 0.00005 2.02348 R8 2.02745 -0.00006 0.00000 -0.00012 -0.00012 2.02733 R9 2.60714 0.00027 0.00000 -0.00084 -0.00073 2.60641 R10 2.02745 -0.00006 0.00000 -0.00012 -0.00012 2.02733 R11 2.02343 0.00003 0.00000 0.00005 0.00005 2.02348 R12 2.58595 -0.00012 0.00000 0.00097 0.00095 2.58691 R13 2.03702 0.00004 0.00000 -0.00096 -0.00096 2.03605 R14 2.02808 -0.00031 0.00000 -0.00019 -0.00019 2.02788 R15 2.02473 -0.00004 0.00000 -0.00026 -0.00026 2.02447 R16 11.39949 -0.00283 0.00000 0.17547 0.17548 11.57497 A1 2.10711 0.00072 0.00000 0.00334 0.00314 2.11025 A2 2.12832 -0.00067 0.00000 -0.00305 -0.00282 2.12549 A3 2.04714 -0.00005 0.00000 -0.00010 -0.00014 2.04700 A4 2.19875 0.00027 0.00000 -0.00114 -0.00139 2.19735 A5 2.04317 -0.00003 0.00000 0.00166 0.00179 2.04496 A6 2.04115 -0.00025 0.00000 -0.00059 -0.00047 2.04068 A7 0.95188 0.00005 0.00000 0.00850 0.00863 0.96051 A8 2.11701 0.00000 0.00000 -0.00071 -0.00097 2.11604 A9 2.11313 0.00009 0.00000 0.00097 0.00059 2.11372 A10 1.27664 0.00022 0.00000 -0.03170 -0.03099 1.24565 A11 2.68119 -0.00026 0.00000 0.04806 0.04796 2.72915 A12 2.05300 -0.00009 0.00000 -0.00023 0.00040 2.05340 A13 0.95188 0.00005 0.00000 0.00850 0.00863 0.96051 A14 2.68119 -0.00026 0.00000 0.04806 0.04796 2.72915 A15 1.27664 0.00022 0.00000 -0.03170 -0.03099 1.24565 A16 2.11313 0.00009 0.00000 0.00097 0.00059 2.11372 A17 2.11701 0.00000 0.00000 -0.00071 -0.00097 2.11604 A18 2.05300 -0.00009 0.00000 -0.00023 0.00040 2.05340 A19 2.19875 0.00027 0.00000 -0.00114 -0.00139 2.19735 A20 2.04115 -0.00025 0.00000 -0.00059 -0.00047 2.04068 A21 2.04317 -0.00003 0.00000 0.00166 0.00179 2.04496 A22 2.12832 -0.00067 0.00000 -0.00305 -0.00282 2.12549 A23 2.10711 0.00072 0.00000 0.00334 0.00314 2.11025 A24 2.04714 -0.00005 0.00000 -0.00010 -0.00014 2.04700 A25 0.41311 -0.00002 0.00000 -0.00825 -0.00812 0.40499 A26 1.76409 0.00086 0.00000 0.00104 0.00116 1.76525 A27 2.44135 -0.00089 0.00000 0.00297 0.00276 2.44410 A28 0.41311 -0.00002 0.00000 -0.00825 -0.00812 0.40499 A29 2.44135 -0.00089 0.00000 0.00297 0.00276 2.44410 A30 1.76409 0.00086 0.00000 0.00104 0.00116 1.76525 D1 3.09278 -0.00006 0.00000 0.01095 0.01098 3.10376 D2 -0.06548 0.00004 0.00000 0.00578 0.00586 -0.05961 D3 -0.08774 0.00012 0.00000 0.01703 0.01705 -0.07069 D4 3.03719 0.00022 0.00000 0.01186 0.01193 3.04912 D5 -2.70890 0.00044 0.00000 -0.04108 -0.04065 -2.74955 D6 3.01867 -0.00023 0.00000 0.02038 0.02031 3.03898 D7 -0.11267 0.00009 0.00000 0.01746 0.01767 -0.09500 D8 0.44934 0.00034 0.00000 -0.03593 -0.03555 0.41378 D9 -0.10628 -0.00034 0.00000 0.02553 0.02540 -0.08088 D10 3.04557 -0.00002 0.00000 0.02261 0.02276 3.06833 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.58076 0.00050 0.00000 -0.01572 -0.01562 -1.59638 D13 0.49036 0.00054 0.00000 -0.04749 -0.04771 0.44265 D14 -0.49036 -0.00054 0.00000 0.04749 0.04771 -0.44265 D15 1.07047 -0.00005 0.00000 0.03177 0.03209 1.10256 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.58076 -0.00050 0.00000 0.01572 0.01562 1.59638 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.07047 0.00005 0.00000 -0.03177 -0.03209 -1.10256 D20 2.70890 -0.00044 0.00000 0.04108 0.04065 2.74955 D21 -0.44934 -0.00034 0.00000 0.03593 0.03555 -0.41378 D22 0.11267 -0.00009 0.00000 -0.01746 -0.01767 0.09500 D23 -3.04557 0.00002 0.00000 -0.02261 -0.02276 -3.06833 D24 -3.01867 0.00023 0.00000 -0.02038 -0.02031 -3.03898 D25 0.10628 0.00034 0.00000 -0.02553 -0.02540 0.08088 D26 0.08774 -0.00012 0.00000 -0.01703 -0.01705 0.07069 D27 -3.09278 0.00006 0.00000 -0.01095 -0.01098 -3.10376 D28 -3.03719 -0.00022 0.00000 -0.01186 -0.01193 -3.04912 D29 0.06548 -0.00004 0.00000 -0.00578 -0.00586 0.05961 D30 2.44837 -0.00072 0.00000 0.05453 0.05474 2.50311 D31 -0.70988 -0.00062 0.00000 0.04936 0.04961 -0.66027 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.29432 -0.00065 0.00000 0.05518 0.05532 2.34963 D34 -0.55411 -0.00038 0.00000 0.03699 0.03715 -0.51696 D35 0.55411 0.00038 0.00000 -0.03699 -0.03715 0.51696 D36 -0.29317 -0.00027 0.00000 0.01819 0.01817 -0.27500 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.29432 0.00065 0.00000 -0.05518 -0.05532 -2.34963 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.29317 0.00027 0.00000 -0.01819 -0.01817 0.27500 D41 -2.44837 0.00072 0.00000 -0.05453 -0.05474 -2.50311 D42 0.70988 0.00062 0.00000 -0.04936 -0.04961 0.66027 Item Value Threshold Converged? Maximum Force 0.003608 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.091262 0.001800 NO RMS Displacement 0.042386 0.001200 NO Predicted change in Energy= 1.343934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269366 0.280606 -0.092217 2 6 0 0.703435 0.422269 1.198321 3 6 0 1.506232 1.437603 1.674713 4 6 0 1.038707 -2.689631 3.636803 5 6 0 1.841504 -1.674297 4.113195 6 6 0 2.275573 -1.532634 5.403733 7 1 0 -0.326042 -0.561096 -0.383284 8 1 0 0.373814 -0.314620 1.911910 9 1 0 2.171124 -0.937409 3.399606 10 1 0 2.062173 -2.267831 6.155735 11 1 0 2.870980 -0.690932 5.694800 12 1 0 0.482766 1.015803 -0.844219 13 1 0 1.726048 1.528324 2.718753 14 1 0 1.926970 2.168821 1.011960 15 1 0 0.617969 -3.420849 4.299556 16 1 0 0.818891 -2.780353 2.592763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368931 0.000000 3 C 2.447554 1.379252 0.000000 4 C 4.829056 3.967685 4.593739 0.000000 5 C 4.896811 3.766601 3.967685 1.379252 0.000000 6 C 6.125208 4.896811 4.829056 2.447554 1.368931 7 H 1.071304 2.127981 3.404023 4.749136 5.114273 8 H 2.093257 1.077434 2.099742 3.009654 2.974642 9 H 4.158494 2.974642 3.009654 2.099742 1.077434 10 H 6.981805 5.801617 5.841136 2.751439 2.138445 11 H 6.418866 5.114273 4.749136 3.404023 2.127981 12 H 1.073108 2.138445 2.751439 5.841136 5.801617 13 H 3.402980 2.140282 1.070780 4.371087 3.494937 14 H 2.744488 2.140610 1.072819 5.593153 4.939081 15 H 5.754125 4.939081 5.593153 1.072819 2.140610 16 H 4.108596 3.494937 4.371087 1.070780 2.140282 6 7 8 9 10 6 C 0.000000 7 H 6.418866 0.000000 8 H 4.158494 2.412149 0.000000 9 H 2.093257 4.548374 2.414836 0.000000 10 H 1.073108 7.167655 4.967459 3.062375 0.000000 11 H 1.071304 6.868836 4.548374 2.412149 1.831186 12 H 6.981805 1.831186 3.062375 4.967459 7.891523 13 H 4.108596 4.266073 2.424041 2.596439 5.131922 14 H 5.754125 3.804631 3.064258 3.925446 6.794158 15 H 2.744488 5.567614 3.925446 3.064258 2.619271 16 H 3.402980 3.884948 2.596439 2.424041 3.808307 11 12 13 14 15 11 H 0.000000 12 H 7.167655 0.000000 13 H 3.884948 3.808307 0.000000 14 H 5.567614 2.619271 1.834052 0.000000 15 H 3.804631 6.794158 5.312353 6.615601 0.000000 16 H 4.266073 5.131922 4.404941 5.312353 1.834052 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003103 0.906620 -2.747975 2 6 0 -0.569035 1.048283 -1.457437 3 6 0 0.233763 2.063617 -0.981045 4 6 0 -0.233763 -2.063617 0.981045 5 6 0 0.569035 -1.048283 1.457437 6 6 0 1.003103 -0.906620 2.747975 7 1 0 -1.598511 0.064918 -3.039042 8 1 0 -0.898655 0.311395 -0.743848 9 1 0 0.898655 -0.311395 0.743848 10 1 0 0.789703 -1.641817 3.499977 11 1 0 1.598511 -0.064918 3.039042 12 1 0 -0.789703 1.641817 -3.499977 13 1 0 0.453578 2.154338 0.062995 14 1 0 0.654501 2.794835 -1.643798 15 1 0 -0.654501 -2.794835 1.643798 16 1 0 -0.453578 -2.154338 -0.062995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8979002 1.1402121 0.9633077 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.0564294400 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.462795244 A.U. after 11 cycles Convg = 0.3706D-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 0.000992285 -0.001217812 0.002688267 2 6 -0.003020733 0.000757100 0.000715102 3 6 0.000249079 -0.003900730 0.000875566 4 6 -0.000249079 0.003900730 -0.000875566 5 6 0.003020733 -0.000757100 -0.000715102 6 6 -0.000992285 0.001217812 -0.002688267 7 1 -0.000099498 0.000267164 -0.000486323 8 1 -0.000050878 0.000070095 -0.000015722 9 1 0.000050878 -0.000070095 0.000015722 10 1 -0.000815042 0.000338660 -0.000174385 11 1 0.000099498 -0.000267164 0.000486323 12 1 0.000815042 -0.000338660 0.000174385 13 1 -0.000511111 0.000580723 0.000058192 14 1 0.000519218 -0.000010395 0.000384955 15 1 -0.000519218 0.000010395 -0.000384955 16 1 0.000511111 -0.000580723 -0.000058192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900730 RMS 0.001260008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003320962 RMS 0.000553959 Search for a saddle point. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 Eigenvalues --- -0.00053 0.00195 0.00363 0.00666 0.00750 Eigenvalues --- 0.01012 0.01447 0.01472 0.01586 0.01938 Eigenvalues --- 0.01981 0.02353 0.02466 0.02869 0.03509 Eigenvalues --- 0.06946 0.07022 0.13372 0.13662 0.14880 Eigenvalues --- 0.15228 0.15613 0.15829 0.15996 0.16088 Eigenvalues --- 0.16679 0.18993 0.19252 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34657 0.38552 0.44818 0.48477 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00378 -0.00076 0.00038 -0.00367 -0.00625 R6 R7 R8 R9 R10 1 0.51125 0.00020 -0.00023 -0.00367 -0.00023 R11 R12 R13 R14 R15 1 0.00020 0.00378 -0.00625 0.00038 -0.00076 R16 A1 A2 A3 A4 1 0.52589 0.00534 -0.00516 0.00035 -0.00784 A5 A6 A7 A8 A9 1 0.00253 0.00514 0.01176 -0.00191 0.00102 A10 A11 A12 A13 A14 1 -0.08139 0.15435 0.00095 0.01176 0.15435 A15 A16 A17 A18 A19 1 -0.08139 0.00102 -0.00191 0.00095 -0.00784 A20 A21 A22 A23 A24 1 0.00514 0.00253 -0.00516 0.00534 0.00035 A25 A26 A27 A28 A29 1 -0.00847 -0.01547 0.02407 -0.00847 0.02407 A30 D1 D2 D3 D4 1 -0.01547 0.03342 0.02309 0.05296 0.04263 D5 D6 D7 D8 D9 1 -0.11596 0.08067 0.07173 -0.10563 0.09100 D10 D11 D12 D13 D14 1 0.08206 0.00000 -0.08725 -0.15924 0.15924 D15 D16 D17 D18 D19 1 0.07200 0.00000 0.08725 0.00000 -0.07200 D20 D21 D22 D23 D24 1 0.11596 0.10563 -0.07173 -0.08206 -0.08067 D25 D26 D27 D28 D29 1 -0.09100 -0.05296 -0.03342 -0.04263 -0.02309 D30 D31 D32 D33 D34 1 0.17739 0.16707 0.00000 0.16532 0.12303 D35 D36 D37 D38 D39 1 -0.12303 0.04229 0.00000 -0.16532 0.00000 D40 D41 D42 1 -0.04229 -0.17739 -0.16707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00915 0.00378 -0.00465 -0.00053 2 R2 0.00028 -0.00076 -0.00082 0.00195 3 R3 -0.00009 0.00038 0.00000 0.00363 4 R4 -0.04540 -0.00367 0.00000 0.00666 5 R5 -0.00107 -0.00625 0.00012 0.00750 6 R6 0.70996 0.51125 0.00000 0.01012 7 R7 -0.00356 0.00020 0.00000 0.01447 8 R8 -0.00290 -0.00023 0.00025 0.01472 9 R9 -0.04540 -0.00367 0.00000 0.01586 10 R10 -0.00290 -0.00023 -0.00019 0.01938 11 R11 -0.00356 0.00020 0.00000 0.01981 12 R12 0.00915 0.00378 0.00000 0.02353 13 R13 -0.00107 -0.00625 0.00034 0.02466 14 R14 -0.00009 0.00038 0.00029 0.02869 15 R15 0.00028 -0.00076 -0.00072 0.03509 16 R16 -0.46601 0.52589 0.00105 0.06946 17 A1 0.03579 0.00534 0.00000 0.07022 18 A2 -0.03901 -0.00516 0.00000 0.13372 19 A3 0.00237 0.00035 -0.00135 0.13662 20 A4 0.03830 -0.00784 0.00000 0.14880 21 A5 -0.02430 0.00253 0.00007 0.15228 22 A6 -0.01417 0.00514 0.00000 0.15613 23 A7 -0.12060 0.01176 0.00078 0.15829 24 A8 -0.07087 -0.00191 0.00000 0.15996 25 A9 0.08716 0.00102 0.00030 0.16088 26 A10 0.03119 -0.08139 0.00000 0.16679 27 A11 -0.00695 0.15435 0.00000 0.18993 28 A12 -0.01583 0.00095 0.00016 0.19252 29 A13 -0.12060 0.01176 -0.00003 0.34280 30 A14 -0.00695 0.15435 -0.00003 0.34431 31 A15 0.03119 -0.08139 0.00000 0.34435 32 A16 0.08716 0.00102 0.00000 0.34435 33 A17 -0.07087 -0.00191 0.00000 0.34440 34 A18 -0.01583 0.00095 0.00000 0.34440 35 A19 0.03830 -0.00784 0.00002 0.34478 36 A20 -0.01417 0.00514 0.00000 0.34599 37 A21 -0.02430 0.00253 -0.00008 0.34657 38 A22 -0.03901 -0.00516 -0.00036 0.38552 39 A23 0.03579 0.00534 -0.00015 0.44818 40 A24 0.00237 0.00035 0.00034 0.48477 41 A25 0.11977 -0.00847 0.00000 0.49094 42 A26 -0.08993 -0.01547 0.00000 0.49094 43 A27 0.08591 0.02407 0.000001000.00000 44 A28 0.11977 -0.00847 0.000001000.00000 45 A29 0.08591 0.02407 0.000001000.00000 46 A30 -0.08993 -0.01547 0.000001000.00000 47 D1 0.03736 0.03342 0.000001000.00000 48 D2 0.02745 0.02309 0.000001000.00000 49 D3 0.00579 0.05296 0.000001000.00000 50 D4 -0.00412 0.04263 0.000001000.00000 51 D5 0.02002 -0.11596 0.000001000.00000 52 D6 0.05755 0.08067 0.000001000.00000 53 D7 -0.01563 0.07173 0.000001000.00000 54 D8 0.03003 -0.10563 0.000001000.00000 55 D9 0.06756 0.09100 0.000001000.00000 56 D10 -0.00562 0.08206 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04537 -0.08725 0.000001000.00000 59 D13 -0.01759 -0.15924 0.000001000.00000 60 D14 0.01759 0.15924 0.000001000.00000 61 D15 -0.02778 0.07200 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04537 0.08725 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02778 -0.07200 0.000001000.00000 66 D20 -0.02002 0.11596 0.000001000.00000 67 D21 -0.03003 0.10563 0.000001000.00000 68 D22 0.01563 -0.07173 0.000001000.00000 69 D23 0.00562 -0.08206 0.000001000.00000 70 D24 -0.05755 -0.08067 0.000001000.00000 71 D25 -0.06756 -0.09100 0.000001000.00000 72 D26 -0.00579 -0.05296 0.000001000.00000 73 D27 -0.03736 -0.03342 0.000001000.00000 74 D28 0.00412 -0.04263 0.000001000.00000 75 D29 -0.02745 -0.02309 0.000001000.00000 76 D30 0.14344 0.17739 0.000001000.00000 77 D31 0.13353 0.16707 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09030 0.16532 0.000001000.00000 80 D34 0.11028 0.12303 0.000001000.00000 81 D35 -0.11028 -0.12303 0.000001000.00000 82 D36 -0.01998 0.04229 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09030 -0.16532 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01998 -0.04229 0.000001000.00000 87 D41 -0.14344 -0.17739 0.000001000.00000 88 D42 -0.13353 -0.16707 0.000001000.00000 RFO step: Lambda0=4.388570420D-03 Lambda=-3.53424743D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.04074619 RMS(Int)= 0.00059735 Iteration 2 RMS(Cart)= 0.00060103 RMS(Int)= 0.00033271 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58691 -0.00018 0.00000 -0.00003 0.00005 2.58696 R2 2.02447 -0.00002 0.00000 -0.00016 -0.00016 2.02431 R3 2.02788 -0.00019 0.00000 0.00006 0.00006 2.02794 R4 2.60641 0.00019 0.00000 -0.00040 -0.00019 2.60622 R5 2.03605 -0.00004 0.00000 -0.00054 -0.00054 2.03551 R6 8.68091 -0.00332 0.00000 0.07547 0.07545 8.75636 R7 2.02348 0.00000 0.00000 -0.00007 -0.00007 2.02341 R8 2.02733 -0.00004 0.00000 -0.00010 -0.00010 2.02723 R9 2.60641 0.00019 0.00000 -0.00040 -0.00019 2.60622 R10 2.02733 -0.00004 0.00000 -0.00010 -0.00010 2.02723 R11 2.02348 0.00000 0.00000 -0.00007 -0.00007 2.02341 R12 2.58691 -0.00018 0.00000 -0.00003 0.00005 2.58696 R13 2.03605 -0.00004 0.00000 -0.00054 -0.00054 2.03551 R14 2.02788 -0.00019 0.00000 0.00006 0.00006 2.02794 R15 2.02447 -0.00002 0.00000 -0.00016 -0.00016 2.02431 R16 11.57497 -0.00272 0.00000 0.17123 0.17111 11.74608 A1 2.11025 0.00051 0.00000 0.00265 0.00230 2.11256 A2 2.12549 -0.00049 0.00000 -0.00204 -0.00163 2.12386 A3 2.04700 -0.00002 0.00000 -0.00045 -0.00053 2.04647 A4 2.19735 0.00020 0.00000 -0.00084 -0.00133 2.19602 A5 2.04496 -0.00010 0.00000 0.00118 0.00144 2.04640 A6 2.04068 -0.00009 0.00000 -0.00041 -0.00018 2.04050 A7 0.96051 0.00004 0.00000 0.01145 0.01168 0.97219 A8 2.11604 0.00013 0.00000 -0.00023 -0.00029 2.11575 A9 2.11372 0.00004 0.00000 0.00061 -0.00017 2.11355 A10 1.24565 0.00033 0.00000 -0.03124 -0.03045 1.21521 A11 2.72915 -0.00033 0.00000 0.04850 0.04824 2.77740 A12 2.05340 -0.00018 0.00000 -0.00037 0.00046 2.05386 A13 0.96051 0.00004 0.00000 0.01145 0.01168 0.97219 A14 2.72915 -0.00033 0.00000 0.04850 0.04824 2.77740 A15 1.24565 0.00033 0.00000 -0.03124 -0.03045 1.21521 A16 2.11372 0.00004 0.00000 0.00061 -0.00017 2.11355 A17 2.11604 0.00013 0.00000 -0.00023 -0.00029 2.11575 A18 2.05340 -0.00018 0.00000 -0.00037 0.00046 2.05386 A19 2.19735 0.00020 0.00000 -0.00084 -0.00133 2.19602 A20 2.04068 -0.00009 0.00000 -0.00041 -0.00018 2.04050 A21 2.04496 -0.00010 0.00000 0.00118 0.00144 2.04640 A22 2.12549 -0.00049 0.00000 -0.00204 -0.00163 2.12386 A23 2.11025 0.00051 0.00000 0.00265 0.00230 2.11256 A24 2.04700 -0.00002 0.00000 -0.00045 -0.00053 2.04647 A25 0.40499 -0.00003 0.00000 -0.01331 -0.01315 0.39184 A26 1.76525 0.00064 0.00000 0.00359 0.00378 1.76904 A27 2.44410 -0.00069 0.00000 0.00228 0.00185 2.44595 A28 0.40499 -0.00003 0.00000 -0.01331 -0.01315 0.39184 A29 2.44410 -0.00069 0.00000 0.00228 0.00185 2.44595 A30 1.76525 0.00064 0.00000 0.00359 0.00378 1.76904 D1 3.10376 -0.00011 0.00000 0.00625 0.00635 3.11012 D2 -0.05961 0.00003 0.00000 0.00250 0.00270 -0.05691 D3 -0.07069 0.00001 0.00000 0.01219 0.01217 -0.05852 D4 3.04912 0.00014 0.00000 0.00844 0.00851 3.05763 D5 -2.74955 0.00041 0.00000 -0.04734 -0.04664 -2.79619 D6 3.03898 -0.00029 0.00000 0.01160 0.01160 3.05058 D7 -0.09500 0.00000 0.00000 0.01129 0.01165 -0.08335 D8 0.41378 0.00028 0.00000 -0.04362 -0.04302 0.37077 D9 -0.08088 -0.00042 0.00000 0.01532 0.01522 -0.06565 D10 3.06833 -0.00014 0.00000 0.01502 0.01527 3.08361 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.59638 0.00046 0.00000 -0.00881 -0.00853 -1.60491 D13 0.44265 0.00053 0.00000 -0.04674 -0.04680 0.39585 D14 -0.44265 -0.00053 0.00000 0.04674 0.04680 -0.39585 D15 1.10256 -0.00007 0.00000 0.03793 0.03827 1.14084 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.59638 -0.00046 0.00000 0.00881 0.00853 1.60491 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.10256 0.00007 0.00000 -0.03793 -0.03827 -1.14084 D20 2.74955 -0.00041 0.00000 0.04734 0.04664 2.79619 D21 -0.41378 -0.00028 0.00000 0.04362 0.04302 -0.37077 D22 0.09500 0.00000 0.00000 -0.01129 -0.01165 0.08335 D23 -3.06833 0.00014 0.00000 -0.01502 -0.01527 -3.08361 D24 -3.03898 0.00029 0.00000 -0.01160 -0.01160 -3.05058 D25 0.08088 0.00042 0.00000 -0.01532 -0.01522 0.06565 D26 0.07069 -0.00001 0.00000 -0.01219 -0.01217 0.05852 D27 -3.10376 0.00011 0.00000 -0.00625 -0.00635 -3.11012 D28 -3.04912 -0.00014 0.00000 -0.00844 -0.00851 -3.05763 D29 0.05961 -0.00003 0.00000 -0.00250 -0.00270 0.05691 D30 2.50311 -0.00071 0.00000 0.06052 0.06091 2.56401 D31 -0.66027 -0.00058 0.00000 0.05677 0.05726 -0.60302 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.34963 -0.00062 0.00000 0.07274 0.07295 2.42259 D34 -0.51696 -0.00040 0.00000 0.04554 0.04584 -0.47112 D35 0.51696 0.00040 0.00000 -0.04554 -0.04584 0.47112 D36 -0.27500 -0.00022 0.00000 0.02720 0.02711 -0.24789 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.34963 0.00062 0.00000 -0.07274 -0.07295 -2.42259 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.27500 0.00022 0.00000 -0.02720 -0.02711 0.24789 D41 -2.50311 0.00071 0.00000 -0.06052 -0.06091 -2.56401 D42 0.66027 0.00058 0.00000 -0.05677 -0.05726 0.60302 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.099473 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy= 1.192357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258055 0.306420 -0.129999 2 6 0 0.712009 0.425377 1.156012 3 6 0 1.505923 1.443564 1.640839 4 6 0 1.039016 -2.695592 3.670676 5 6 0 1.832930 -1.677406 4.155504 6 6 0 2.286884 -1.558449 5.441514 7 1 0 -0.333205 -0.534421 -0.431504 8 1 0 0.405142 -0.330603 1.859271 9 1 0 2.139797 -0.921425 3.452245 10 1 0 2.088497 -2.310242 6.181161 11 1 0 2.878144 -0.717607 5.743020 12 1 0 0.456441 1.058214 -0.869646 13 1 0 1.751415 1.508670 2.681023 14 1 0 1.893411 2.202335 0.988963 15 1 0 0.651528 -3.454364 4.322552 16 1 0 0.793524 -2.760698 2.630493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368959 0.000000 3 C 2.446659 1.379152 0.000000 4 C 4.905824 4.021309 4.633665 0.000000 5 C 4.978085 3.830811 4.021309 1.379152 0.000000 6 C 6.215758 4.978085 4.905824 2.446659 1.368959 7 H 1.071218 2.129294 3.404325 4.835446 5.199923 8 H 2.093950 1.077147 2.099309 3.045679 3.020785 9 H 4.228597 3.020785 3.045679 2.099309 1.077147 10 H 7.073060 5.884765 5.919880 2.748171 2.137542 11 H 6.511977 5.199923 4.835446 3.404325 2.129294 12 H 1.073139 2.137542 2.748171 5.919880 5.884765 13 H 3.402553 2.139987 1.070741 4.377527 3.511669 14 H 2.742437 2.140373 1.072765 5.649006 5.008296 15 H 5.841535 5.008296 5.649006 1.072765 2.140373 16 H 4.161040 3.511669 4.377527 1.070741 2.139987 6 7 8 9 10 6 C 0.000000 7 H 6.511977 0.000000 8 H 4.228597 2.415440 0.000000 9 H 2.093950 4.620500 2.428099 0.000000 10 H 1.073139 7.262612 5.042955 3.062422 0.000000 11 H 1.071218 6.962117 4.620500 2.415440 1.830846 12 H 7.073060 1.830846 3.062422 5.042955 7.982730 13 H 4.161040 4.267046 2.422943 2.578951 5.191212 14 H 5.841535 3.803339 3.064010 3.985768 6.881885 15 H 2.742437 5.665405 3.985768 3.064010 2.613106 16 H 3.402553 3.949893 2.578951 2.422943 3.806194 11 12 13 14 15 11 H 0.000000 12 H 7.262612 0.000000 13 H 3.949893 3.806194 0.000000 14 H 5.665405 2.613106 1.834230 0.000000 15 H 3.803339 6.881885 5.341917 6.682315 0.000000 16 H 4.267046 5.191212 4.375798 5.341917 1.834230 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014415 0.932434 -2.785757 2 6 0 -0.560461 1.051392 -1.499746 3 6 0 0.233453 2.069578 -1.014918 4 6 0 -0.233453 -2.069578 1.014918 5 6 0 0.560461 -1.051392 1.499746 6 6 0 1.014415 -0.932434 2.785757 7 1 0 -1.605674 0.091593 -3.087262 8 1 0 -0.867327 0.295411 -0.796487 9 1 0 0.867327 -0.295411 0.796487 10 1 0 0.816028 -1.684228 3.525404 11 1 0 1.605674 -0.091593 3.087262 12 1 0 -0.816028 1.684228 -3.525404 13 1 0 0.478945 2.134684 0.025265 14 1 0 0.620942 2.828350 -1.666795 15 1 0 -0.620942 -2.828350 1.666795 16 1 0 -0.478945 -2.134684 -0.025265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9744921 1.1047146 0.9382672 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.2416607837 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.461613916 A.U. after 11 cycles Convg = 0.3908D-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 0.001173029 -0.001198282 0.002274161 2 6 -0.002916399 0.000874981 0.001032095 3 6 -0.000007598 -0.003752468 0.000774290 4 6 0.000007598 0.003752468 -0.000774290 5 6 0.002916399 -0.000874981 -0.001032095 6 6 -0.001173029 0.001198282 -0.002274161 7 1 -0.000134888 0.000214998 -0.000314205 8 1 -0.000036988 0.000092194 -0.000161605 9 1 0.000036988 -0.000092194 0.000161605 10 1 -0.000689993 0.000301270 -0.000158354 11 1 0.000134888 -0.000214998 0.000314205 12 1 0.000689993 -0.000301270 0.000158354 13 1 -0.000439815 0.000661756 0.000063210 14 1 0.000622063 -0.000025140 0.000383489 15 1 -0.000622063 0.000025140 -0.000383489 16 1 0.000439815 -0.000661756 -0.000063210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752468 RMS 0.001206951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003053015 RMS 0.000516310 Search for a saddle point. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 53 Eigenvalues --- -0.00071 0.00191 0.00359 0.00635 0.00732 Eigenvalues --- 0.00954 0.01357 0.01463 0.01490 0.01875 Eigenvalues --- 0.01917 0.02353 0.02462 0.02806 0.03495 Eigenvalues --- 0.06756 0.06935 0.13807 0.13995 0.15099 Eigenvalues --- 0.15359 0.15702 0.15883 0.15995 0.16098 Eigenvalues --- 0.16905 0.19213 0.19438 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34656 0.38559 0.44823 0.48525 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00355 -0.00069 0.00024 -0.00343 -0.00687 R6 R7 R8 R9 R10 1 0.47767 0.00013 -0.00006 -0.00343 -0.00006 R11 R12 R13 R14 R15 1 0.00013 0.00355 -0.00687 0.00024 -0.00069 R16 A1 A2 A3 A4 1 0.51507 0.00382 -0.00492 0.00138 -0.00742 A5 A6 A7 A8 A9 1 0.00061 0.00666 0.01382 -0.00126 0.00036 A10 A11 A12 A13 A14 1 -0.07762 0.15649 0.00097 0.01382 0.15649 A15 A16 A17 A18 A19 1 -0.07762 0.00036 -0.00126 0.00097 -0.00742 A20 A21 A22 A23 A24 1 0.00666 0.00061 -0.00492 0.00382 0.00138 A25 A26 A27 A28 A29 1 -0.01069 -0.01259 0.02149 -0.01069 0.02149 A30 D1 D2 D3 D4 1 -0.01259 0.03882 0.03182 0.05190 0.04490 D5 D6 D7 D8 D9 1 -0.12034 0.07964 0.06852 -0.11328 0.08669 D10 D11 D12 D13 D14 1 0.07557 0.00000 -0.08318 -0.16682 0.16682 D15 D16 D17 D18 D19 1 0.08364 0.00000 0.08318 0.00000 -0.08364 D20 D21 D22 D23 D24 1 0.12034 0.11328 -0.06852 -0.07557 -0.07964 D25 D26 D27 D28 D29 1 -0.08669 -0.05190 -0.03882 -0.04490 -0.03182 D30 D31 D32 D33 D34 1 0.18798 0.18098 0.00000 0.18331 0.12747 D35 D36 D37 D38 D39 1 -0.12747 0.05584 0.00000 -0.18331 0.00000 D40 D41 D42 1 -0.05584 -0.18798 -0.18098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00538 0.00355 -0.00436 -0.00071 2 R2 0.00032 -0.00069 -0.00088 0.00191 3 R3 -0.00005 0.00024 0.00000 0.00359 4 R4 -0.04597 -0.00343 0.00000 0.00635 5 R5 -0.00106 -0.00687 -0.00001 0.00732 6 R6 0.71119 0.47767 0.00000 0.00954 7 R7 -0.00353 0.00013 0.00000 0.01357 8 R8 -0.00288 -0.00006 0.00041 0.01463 9 R9 -0.04597 -0.00343 0.00000 0.01490 10 R10 -0.00288 -0.00006 -0.00032 0.01875 11 R11 -0.00353 0.00013 0.00000 0.01917 12 R12 0.00538 0.00355 0.00000 0.02353 13 R13 -0.00106 -0.00687 0.00040 0.02462 14 R14 -0.00005 0.00024 -0.00031 0.02806 15 R15 0.00032 -0.00069 -0.00057 0.03495 16 R16 -0.46261 0.51507 0.00090 0.06756 17 A1 0.03688 0.00382 0.00000 0.06935 18 A2 -0.04003 -0.00492 -0.00103 0.13807 19 A3 0.00252 0.00138 0.00000 0.13995 20 A4 0.04026 -0.00742 0.00000 0.15099 21 A5 -0.02552 0.00061 0.00024 0.15359 22 A6 -0.01497 0.00666 0.00000 0.15702 23 A7 -0.12094 0.01382 0.00072 0.15883 24 A8 -0.07335 -0.00126 0.00000 0.15995 25 A9 0.09295 0.00036 0.00014 0.16098 26 A10 0.03103 -0.07762 0.00000 0.16905 27 A11 -0.00464 0.15649 0.00000 0.19213 28 A12 -0.01916 0.00097 0.00030 0.19438 29 A13 -0.12094 0.01382 -0.00001 0.34280 30 A14 -0.00464 0.15649 -0.00001 0.34431 31 A15 0.03103 -0.07762 0.00000 0.34435 32 A16 0.09295 0.00036 0.00000 0.34435 33 A17 -0.07335 -0.00126 0.00000 0.34440 34 A18 -0.01916 0.00097 0.00000 0.34440 35 A19 0.04026 -0.00742 0.00009 0.34478 36 A20 -0.01497 0.00666 0.00000 0.34599 37 A21 -0.02552 0.00061 -0.00023 0.34656 38 A22 -0.04003 -0.00492 -0.00036 0.38559 39 A23 0.03688 0.00382 0.00006 0.44823 40 A24 0.00252 0.00138 0.00022 0.48525 41 A25 0.12218 -0.01069 0.00000 0.49094 42 A26 -0.09105 -0.01259 0.00000 0.49094 43 A27 0.08739 0.02149 0.000001000.00000 44 A28 0.12218 -0.01069 0.000001000.00000 45 A29 0.08739 0.02149 0.000001000.00000 46 A30 -0.09105 -0.01259 0.000001000.00000 47 D1 0.03707 0.03882 0.000001000.00000 48 D2 0.02523 0.03182 0.000001000.00000 49 D3 0.00867 0.05190 0.000001000.00000 50 D4 -0.00317 0.04490 0.000001000.00000 51 D5 0.01392 -0.12034 0.000001000.00000 52 D6 0.05311 0.07964 0.000001000.00000 53 D7 -0.01656 0.06852 0.000001000.00000 54 D8 0.02586 -0.11328 0.000001000.00000 55 D9 0.06505 0.08669 0.000001000.00000 56 D10 -0.00462 0.07557 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04603 -0.08318 0.000001000.00000 59 D13 -0.02135 -0.16682 0.000001000.00000 60 D14 0.02135 0.16682 0.000001000.00000 61 D15 -0.02469 0.08364 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04603 0.08318 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02469 -0.08364 0.000001000.00000 66 D20 -0.01392 0.12034 0.000001000.00000 67 D21 -0.02586 0.11328 0.000001000.00000 68 D22 0.01656 -0.06852 0.000001000.00000 69 D23 0.00462 -0.07557 0.000001000.00000 70 D24 -0.05311 -0.07964 0.000001000.00000 71 D25 -0.06505 -0.08669 0.000001000.00000 72 D26 -0.00867 -0.05190 0.000001000.00000 73 D27 -0.03707 -0.03882 0.000001000.00000 74 D28 0.00317 -0.04490 0.000001000.00000 75 D29 -0.02523 -0.03182 0.000001000.00000 76 D30 0.14266 0.18798 0.000001000.00000 77 D31 0.13082 0.18098 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09203 0.18331 0.000001000.00000 80 D34 0.10912 0.12747 0.000001000.00000 81 D35 -0.10912 -0.12747 0.000001000.00000 82 D36 -0.01709 0.05584 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09203 -0.18331 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01709 -0.05584 0.000001000.00000 87 D41 -0.14266 -0.18798 0.000001000.00000 88 D42 -0.13082 -0.18098 0.000001000.00000 RFO step: Lambda0=4.021512382D-03 Lambda=-3.98304393D-04. 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)= 0.03908118 RMS(Int)= 0.00071979 Iteration 2 RMS(Cart)= 0.00067944 RMS(Int)= 0.00038255 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00038255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58696 -0.00006 0.00000 -0.00012 0.00001 2.58697 R2 2.02431 -0.00001 0.00000 -0.00013 -0.00013 2.02418 R3 2.02794 -0.00019 0.00000 -0.00003 -0.00003 2.02791 R4 2.60622 0.00008 0.00000 -0.00032 -0.00008 2.60614 R5 2.03551 -0.00016 0.00000 -0.00073 -0.00073 2.03479 R6 8.75636 -0.00305 0.00000 0.05716 0.05717 8.81353 R7 2.02341 0.00000 0.00000 -0.00011 -0.00011 2.02329 R8 2.02723 -0.00003 0.00000 -0.00004 -0.00004 2.02719 R9 2.60622 0.00008 0.00000 -0.00032 -0.00008 2.60614 R10 2.02723 -0.00003 0.00000 -0.00004 -0.00004 2.02719 R11 2.02341 0.00000 0.00000 -0.00011 -0.00011 2.02329 R12 2.58696 -0.00006 0.00000 -0.00012 0.00001 2.58697 R13 2.03551 -0.00016 0.00000 -0.00073 -0.00073 2.03479 R14 2.02794 -0.00019 0.00000 -0.00003 -0.00003 2.02791 R15 2.02431 -0.00001 0.00000 -0.00013 -0.00013 2.02418 R16 11.74608 -0.00260 0.00000 0.15941 0.15924 11.90532 A1 2.11256 0.00039 0.00000 0.00180 0.00144 2.11400 A2 2.12386 -0.00041 0.00000 -0.00164 -0.00120 2.12266 A3 2.04647 0.00003 0.00000 -0.00011 -0.00020 2.04627 A4 2.19602 0.00021 0.00000 -0.00053 -0.00110 2.19493 A5 2.04640 -0.00020 0.00000 0.00034 0.00063 2.04703 A6 2.04050 -0.00001 0.00000 0.00014 0.00041 2.04092 A7 0.97219 0.00002 0.00000 0.01201 0.01226 0.98445 A8 2.11575 0.00021 0.00000 0.00031 0.00031 2.11606 A9 2.11355 0.00003 0.00000 0.00036 -0.00060 2.11295 A10 1.21521 0.00040 0.00000 -0.02940 -0.02851 1.18670 A11 2.77740 -0.00038 0.00000 0.04753 0.04719 2.82458 A12 2.05386 -0.00025 0.00000 -0.00066 0.00030 2.05416 A13 0.97219 0.00002 0.00000 0.01201 0.01226 0.98445 A14 2.77740 -0.00038 0.00000 0.04753 0.04719 2.82458 A15 1.21521 0.00040 0.00000 -0.02940 -0.02851 1.18670 A16 2.11355 0.00003 0.00000 0.00036 -0.00060 2.11295 A17 2.11575 0.00021 0.00000 0.00031 0.00031 2.11606 A18 2.05386 -0.00025 0.00000 -0.00066 0.00030 2.05416 A19 2.19602 0.00021 0.00000 -0.00053 -0.00110 2.19493 A20 2.04050 -0.00001 0.00000 0.00014 0.00041 2.04092 A21 2.04640 -0.00020 0.00000 0.00034 0.00063 2.04703 A22 2.12386 -0.00041 0.00000 -0.00164 -0.00120 2.12266 A23 2.11256 0.00039 0.00000 0.00180 0.00144 2.11400 A24 2.04647 0.00003 0.00000 -0.00011 -0.00020 2.04627 A25 0.39184 0.00001 0.00000 -0.01405 -0.01384 0.37801 A26 1.76904 0.00047 0.00000 0.00446 0.00464 1.77368 A27 2.44595 -0.00054 0.00000 0.00146 0.00094 2.44689 A28 0.39184 0.00001 0.00000 -0.01405 -0.01384 0.37801 A29 2.44595 -0.00054 0.00000 0.00146 0.00094 2.44689 A30 1.76904 0.00047 0.00000 0.00446 0.00464 1.77368 D1 3.11012 -0.00009 0.00000 0.00770 0.00784 3.11796 D2 -0.05691 0.00005 0.00000 0.00522 0.00548 -0.05143 D3 -0.05852 -0.00005 0.00000 0.01033 0.01026 -0.04826 D4 3.05763 0.00009 0.00000 0.00785 0.00791 3.06554 D5 -2.79619 0.00042 0.00000 -0.04820 -0.04740 -2.84359 D6 3.05058 -0.00027 0.00000 0.01019 0.01023 3.06081 D7 -0.08335 -0.00006 0.00000 0.00875 0.00916 -0.07419 D8 0.37077 0.00028 0.00000 -0.04574 -0.04506 0.32571 D9 -0.06565 -0.00040 0.00000 0.01266 0.01258 -0.05307 D10 3.08361 -0.00019 0.00000 0.01122 0.01151 3.09511 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.60491 0.00043 0.00000 -0.00383 -0.00351 -1.60842 D13 0.39585 0.00050 0.00000 -0.04784 -0.04785 0.34800 D14 -0.39585 -0.00050 0.00000 0.04784 0.04785 -0.34800 D15 1.14084 -0.00007 0.00000 0.04401 0.04434 1.18517 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.60491 -0.00043 0.00000 0.00383 0.00351 1.60842 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.14084 0.00007 0.00000 -0.04401 -0.04434 -1.18517 D20 2.79619 -0.00042 0.00000 0.04820 0.04740 2.84359 D21 -0.37077 -0.00028 0.00000 0.04574 0.04506 -0.32571 D22 0.08335 0.00006 0.00000 -0.00875 -0.00916 0.07419 D23 -3.08361 0.00019 0.00000 -0.01122 -0.01151 -3.09511 D24 -3.05058 0.00027 0.00000 -0.01019 -0.01023 -3.06081 D25 0.06565 0.00040 0.00000 -0.01266 -0.01258 0.05307 D26 0.05852 0.00005 0.00000 -0.01033 -0.01026 0.04826 D27 -3.11012 0.00009 0.00000 -0.00770 -0.00784 -3.11796 D28 -3.05763 -0.00009 0.00000 -0.00785 -0.00791 -3.06554 D29 0.05691 -0.00005 0.00000 -0.00522 -0.00548 0.05143 D30 2.56401 -0.00067 0.00000 0.06439 0.06483 2.62885 D31 -0.60302 -0.00053 0.00000 0.06192 0.06248 -0.54054 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 2.42259 -0.00060 0.00000 0.08041 0.08063 2.50322 D34 -0.47112 -0.00042 0.00000 0.04761 0.04797 -0.42315 D35 0.47112 0.00042 0.00000 -0.04761 -0.04797 0.42315 D36 -0.24789 -0.00019 0.00000 0.03280 0.03266 -0.21523 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.42259 0.00060 0.00000 -0.08041 -0.08063 -2.50322 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.24789 0.00019 0.00000 -0.03280 -0.03266 0.21523 D41 -2.56401 0.00067 0.00000 -0.06439 -0.06483 -2.62885 D42 0.60302 0.00053 0.00000 -0.06192 -0.06248 0.54054 Item Value Threshold Converged? Maximum Force 0.003053 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.101461 0.001800 NO RMS Displacement 0.039446 0.001200 NO Predicted change in Energy= 1.076491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247603 0.329791 -0.165351 2 6 0 0.721568 0.425092 1.115407 3 6 0 1.506181 1.445457 1.610570 4 6 0 1.038758 -2.697485 3.700945 5 6 0 1.823370 -1.677120 4.196108 6 6 0 2.297336 -1.581819 5.476867 7 1 0 -0.340408 -0.509512 -0.477085 8 1 0 0.438455 -0.351392 1.805579 9 1 0 2.106483 -0.900637 3.505936 10 1 0 2.116020 -2.351269 6.202582 11 1 0 2.885347 -0.742516 5.788601 12 1 0 0.428919 1.099241 -0.891067 13 1 0 1.776826 1.485548 2.645704 14 1 0 1.861565 2.230404 0.971559 15 1 0 0.683374 -3.482432 4.339957 16 1 0 0.768113 -2.737577 2.665812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368966 0.000000 3 C 2.445941 1.379111 0.000000 4 C 4.973788 4.066461 4.663917 0.000000 5 C 5.053025 3.888956 4.066461 1.379111 0.000000 6 C 6.300022 5.053025 4.973788 2.445941 1.368966 7 H 1.071151 2.130096 3.404423 4.913783 5.280528 8 H 2.094039 1.076762 2.099221 3.075212 3.064339 9 H 4.295083 3.064339 3.075212 2.099221 1.076762 10 H 7.157488 5.960874 5.989458 2.745641 2.136834 11 H 6.599778 5.280528 4.913783 3.404423 2.130096 12 H 1.073123 2.136834 2.745641 5.989458 5.960874 13 H 3.402400 2.140080 1.070681 4.376762 3.522555 14 H 2.740396 2.139962 1.072742 5.693035 5.066352 15 H 5.917832 5.066352 5.693035 1.072742 2.139962 16 H 4.206561 3.522555 4.376762 1.070681 2.140080 6 7 8 9 10 6 C 0.000000 7 H 6.599778 0.000000 8 H 4.295083 2.417062 0.000000 9 H 2.094039 4.690918 2.444423 0.000000 10 H 1.073123 7.351466 5.113450 3.062078 0.000000 11 H 1.071151 7.051142 4.690918 2.417062 1.830664 12 H 7.157488 1.830664 3.062078 5.113450 8.066733 13 H 4.206561 4.267875 2.423095 2.557842 5.242862 14 H 5.917832 3.801893 3.063739 4.035650 6.958454 15 H 2.740396 5.752414 4.035650 3.063739 2.607945 16 H 3.402400 4.008851 2.557842 2.423095 3.804580 11 12 13 14 15 11 H 0.000000 12 H 7.351466 0.000000 13 H 4.008851 3.804580 0.000000 14 H 5.752414 2.607945 1.834326 0.000000 15 H 3.801893 6.958454 5.361619 6.735780 0.000000 16 H 4.267875 5.242862 4.341968 5.361619 1.834326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024867 0.955805 -2.821109 2 6 0 -0.550901 1.051106 -1.540351 3 6 0 0.233711 2.071471 -1.045188 4 6 0 -0.233711 -2.071471 1.045188 5 6 0 0.550901 -1.051106 1.540351 6 6 0 1.024867 -0.955805 2.821109 7 1 0 -1.612877 0.116502 -3.132843 8 1 0 -0.834014 0.274623 -0.850178 9 1 0 0.834014 -0.274623 0.850178 10 1 0 0.843550 -1.725255 3.546824 11 1 0 1.612877 -0.116502 3.132843 12 1 0 -0.843550 1.725255 -3.546824 13 1 0 0.504356 2.111562 -0.010054 14 1 0 0.589096 2.856418 -1.684199 15 1 0 -0.589096 -2.856418 1.684199 16 1 0 -0.504356 -2.111562 0.010054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0562908 1.0741529 0.9167112 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.5444431780 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.460550740 A.U. after 11 cycles Convg = 0.3871D-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 0.001165872 -0.001131057 0.002038470 2 6 -0.002743061 0.001020635 0.001189967 3 6 -0.000165389 -0.003648330 0.000578548 4 6 0.000165389 0.003648330 -0.000578548 5 6 0.002743061 -0.001020635 -0.001189967 6 6 -0.001165872 0.001131057 -0.002038470 7 1 -0.000091264 0.000141800 -0.000237940 8 1 -0.000051622 0.000103525 -0.000196359 9 1 0.000051622 -0.000103525 0.000196359 10 1 -0.000619937 0.000273591 -0.000112484 11 1 0.000091264 -0.000141800 0.000237940 12 1 0.000619937 -0.000273591 0.000112484 13 1 -0.000387482 0.000692193 0.000072732 14 1 0.000664223 0.000005489 0.000416679 15 1 -0.000664223 -0.000005489 -0.000416679 16 1 0.000387482 -0.000692193 -0.000072732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648330 RMS 0.001160219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002782162 RMS 0.000480207 Search for a saddle point. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 54 Eigenvalues --- -0.00088 0.00181 0.00354 0.00596 0.00708 Eigenvalues --- 0.00892 0.01257 0.01431 0.01455 0.01827 Eigenvalues --- 0.01864 0.02353 0.02460 0.02747 0.03484 Eigenvalues --- 0.06583 0.06847 0.13947 0.14592 0.15309 Eigenvalues --- 0.15478 0.15779 0.15928 0.15994 0.16121 Eigenvalues --- 0.17234 0.19429 0.19669 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34655 0.38566 0.44823 0.48570 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00287 -0.00050 0.00049 -0.00337 -0.00672 R6 R7 R8 R9 R10 1 0.42419 -0.00002 -0.00001 -0.00337 -0.00001 R11 R12 R13 R14 R15 1 -0.00002 0.00287 -0.00672 0.00049 -0.00050 R16 A1 A2 A3 A4 1 0.50227 0.00270 -0.00355 0.00111 -0.00724 A5 A6 A7 A8 A9 1 -0.00035 0.00752 0.01781 -0.00082 -0.00027 A10 A11 A12 A13 A14 1 -0.07478 0.15983 0.00115 0.01781 0.15983 A15 A16 A17 A18 A19 1 -0.07478 -0.00027 -0.00082 0.00115 -0.00724 A20 A21 A22 A23 A24 1 0.00752 -0.00035 -0.00355 0.00270 0.00111 A25 A26 A27 A28 A29 1 -0.01478 -0.00912 0.01845 -0.01478 0.01845 A30 D1 D2 D3 D4 1 -0.00912 0.03452 0.03152 0.04767 0.04467 D5 D6 D7 D8 D9 1 -0.12662 0.07493 0.06466 -0.12352 0.07803 D10 D11 D12 D13 D14 1 0.06776 0.00000 -0.07068 -0.17256 0.17256 D15 D16 D17 D18 D19 1 0.10188 0.00000 0.07068 0.00000 -0.10188 D20 D21 D22 D23 D24 1 0.12662 0.12352 -0.06466 -0.06776 -0.07493 D25 D26 D27 D28 D29 1 -0.07803 -0.04767 -0.03452 -0.04467 -0.03152 D30 D31 D32 D33 D34 1 0.20112 0.19813 0.00000 0.20920 0.14255 D35 D36 D37 D38 D39 1 -0.14255 0.06665 0.00000 -0.20920 0.00000 D40 D41 D42 1 -0.06665 -0.20112 -0.19813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00118 0.00287 -0.00399 -0.00088 2 R2 0.00037 -0.00050 -0.00109 0.00181 3 R3 0.00000 0.00049 0.00000 0.00354 4 R4 -0.04643 -0.00337 0.00000 0.00596 5 R5 -0.00106 -0.00672 -0.00013 0.00708 6 R6 0.71176 0.42419 0.00000 0.00892 7 R7 -0.00351 -0.00002 0.00000 0.01257 8 R8 -0.00285 -0.00001 0.00000 0.01431 9 R9 -0.04643 -0.00337 0.00034 0.01455 10 R10 -0.00285 -0.00001 -0.00044 0.01827 11 R11 -0.00351 -0.00002 0.00000 0.01864 12 R12 0.00118 0.00287 0.00000 0.02353 13 R13 -0.00106 -0.00672 0.00044 0.02460 14 R14 0.00000 0.00049 -0.00031 0.02747 15 R15 0.00037 -0.00050 -0.00049 0.03484 16 R16 -0.46054 0.50227 0.00083 0.06583 17 A1 0.03773 0.00270 0.00000 0.06847 18 A2 -0.04092 -0.00355 -0.00082 0.13947 19 A3 0.00269 0.00111 0.00000 0.14592 20 A4 0.04163 -0.00724 0.00000 0.15309 21 A5 -0.02647 -0.00035 0.00031 0.15478 22 A6 -0.01546 0.00752 0.00000 0.15779 23 A7 -0.12144 0.01781 0.00068 0.15928 24 A8 -0.07564 -0.00082 0.00000 0.15994 25 A9 0.09871 -0.00027 0.00016 0.16121 26 A10 0.03117 -0.07478 0.00000 0.17234 27 A11 -0.00176 0.15983 0.00000 0.19429 28 A12 -0.02271 0.00115 0.00037 0.19669 29 A13 -0.12144 0.01781 -0.00001 0.34280 30 A14 -0.00176 0.15983 0.00000 0.34431 31 A15 0.03117 -0.07478 0.00000 0.34435 32 A16 0.09871 -0.00027 0.00000 0.34435 33 A17 -0.07564 -0.00082 0.00000 0.34440 34 A18 -0.02271 0.00115 0.00000 0.34440 35 A19 0.04163 -0.00724 0.00010 0.34478 36 A20 -0.01546 0.00752 0.00000 0.34599 37 A21 -0.02647 -0.00035 -0.00027 0.34655 38 A22 -0.04092 -0.00355 -0.00034 0.38566 39 A23 0.03773 0.00270 0.00018 0.44823 40 A24 0.00269 0.00111 0.00002 0.48570 41 A25 0.12424 -0.01478 0.00000 0.49094 42 A26 -0.09207 -0.00912 0.00000 0.49094 43 A27 0.08874 0.01845 0.000001000.00000 44 A28 0.12424 -0.01478 0.000001000.00000 45 A29 0.08874 0.01845 0.000001000.00000 46 A30 -0.09207 -0.00912 0.000001000.00000 47 D1 0.03669 0.03452 0.000001000.00000 48 D2 0.02256 0.03152 0.000001000.00000 49 D3 0.01217 0.04767 0.000001000.00000 50 D4 -0.00196 0.04467 0.000001000.00000 51 D5 0.00686 -0.12662 0.000001000.00000 52 D6 0.04785 0.07493 0.000001000.00000 53 D7 -0.01778 0.06466 0.000001000.00000 54 D8 0.02111 -0.12352 0.000001000.00000 55 D9 0.06210 0.07803 0.000001000.00000 56 D10 -0.00353 0.06776 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04621 -0.07068 0.000001000.00000 59 D13 -0.02529 -0.17256 0.000001000.00000 60 D14 0.02529 0.17256 0.000001000.00000 61 D15 -0.02092 0.10188 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04621 0.07068 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.02092 -0.10188 0.000001000.00000 66 D20 -0.00686 0.12662 0.000001000.00000 67 D21 -0.02111 0.12352 0.000001000.00000 68 D22 0.01778 -0.06466 0.000001000.00000 69 D23 0.00353 -0.06776 0.000001000.00000 70 D24 -0.04785 -0.07493 0.000001000.00000 71 D25 -0.06210 -0.07803 0.000001000.00000 72 D26 -0.01217 -0.04767 0.000001000.00000 73 D27 -0.03669 -0.03452 0.000001000.00000 74 D28 0.00196 -0.04467 0.000001000.00000 75 D29 -0.02256 -0.03152 0.000001000.00000 76 D30 0.14174 0.20112 0.000001000.00000 77 D31 0.12761 0.19813 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09416 0.20920 0.000001000.00000 80 D34 0.10767 0.14255 0.000001000.00000 81 D35 -0.10767 -0.14255 0.000001000.00000 82 D36 -0.01351 0.06665 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09416 -0.20920 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01351 -0.06665 0.000001000.00000 87 D41 -0.14174 -0.20112 0.000001000.00000 88 D42 -0.12761 -0.19813 0.000001000.00000 RFO step: Lambda0=3.576122611D-03 Lambda=-5.58133484D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03685923 RMS(Int)= 0.00101605 Iteration 2 RMS(Cart)= 0.00086931 RMS(Int)= 0.00047709 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00047708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58697 0.00000 0.00000 -0.00053 -0.00027 2.58670 R2 2.02418 0.00001 0.00000 -0.00003 -0.00003 2.02415 R3 2.02791 -0.00017 0.00000 0.00005 0.00005 2.02796 R4 2.60614 -0.00007 0.00000 -0.00024 0.00005 2.60620 R5 2.03479 -0.00019 0.00000 -0.00043 -0.00043 2.03436 R6 8.81353 -0.00278 0.00000 0.02198 0.02208 8.83560 R7 2.02329 0.00000 0.00000 -0.00020 -0.00020 2.02309 R8 2.02719 -0.00002 0.00000 -0.00005 -0.00005 2.02714 R9 2.60614 -0.00007 0.00000 -0.00024 0.00005 2.60620 R10 2.02719 -0.00002 0.00000 -0.00005 -0.00005 2.02714 R11 2.02329 0.00000 0.00000 -0.00020 -0.00020 2.02309 R12 2.58697 0.00000 0.00000 -0.00053 -0.00027 2.58670 R13 2.03479 -0.00019 0.00000 -0.00043 -0.00043 2.03436 R14 2.02791 -0.00017 0.00000 0.00005 0.00005 2.02796 R15 2.02418 0.00001 0.00000 -0.00003 -0.00003 2.02415 R16 11.90532 -0.00247 0.00000 0.14295 0.14264 12.04796 A1 2.11400 0.00031 0.00000 0.00120 0.00076 2.11476 A2 2.12266 -0.00036 0.00000 -0.00063 -0.00011 2.12255 A3 2.04627 0.00005 0.00000 -0.00050 -0.00060 2.04567 A4 2.19493 0.00021 0.00000 -0.00020 -0.00089 2.19403 A5 2.04703 -0.00023 0.00000 0.00000 0.00036 2.04739 A6 2.04092 0.00002 0.00000 0.00019 0.00052 2.04143 A7 0.98445 0.00000 0.00000 0.01376 0.01399 0.99844 A8 2.11606 0.00026 0.00000 0.00076 0.00093 2.11699 A9 2.11295 0.00003 0.00000 0.00017 -0.00118 2.11177 A10 1.18670 0.00043 0.00000 -0.02776 -0.02677 1.15992 A11 2.82458 -0.00038 0.00000 0.04549 0.04500 2.86958 A12 2.05416 -0.00029 0.00000 -0.00093 0.00025 2.05441 A13 0.98445 0.00000 0.00000 0.01376 0.01399 0.99844 A14 2.82458 -0.00038 0.00000 0.04549 0.04500 2.86958 A15 1.18670 0.00043 0.00000 -0.02776 -0.02677 1.15992 A16 2.11295 0.00003 0.00000 0.00017 -0.00118 2.11177 A17 2.11606 0.00026 0.00000 0.00076 0.00093 2.11699 A18 2.05416 -0.00029 0.00000 -0.00093 0.00025 2.05441 A19 2.19493 0.00021 0.00000 -0.00020 -0.00089 2.19403 A20 2.04092 0.00002 0.00000 0.00019 0.00052 2.04143 A21 2.04703 -0.00023 0.00000 0.00000 0.00036 2.04739 A22 2.12266 -0.00036 0.00000 -0.00063 -0.00011 2.12255 A23 2.11400 0.00031 0.00000 0.00120 0.00076 2.11476 A24 2.04627 0.00005 0.00000 -0.00050 -0.00060 2.04567 A25 0.37801 0.00005 0.00000 -0.01601 -0.01576 0.36224 A26 1.77368 0.00034 0.00000 0.00608 0.00632 1.77999 A27 2.44689 -0.00043 0.00000 -0.00006 -0.00070 2.44620 A28 0.37801 0.00005 0.00000 -0.01601 -0.01576 0.36224 A29 2.44689 -0.00043 0.00000 -0.00006 -0.00070 2.44620 A30 1.77368 0.00034 0.00000 0.00608 0.00632 1.77999 D1 3.11796 -0.00011 0.00000 0.00325 0.00344 3.12140 D2 -0.05143 0.00003 0.00000 0.00241 0.00277 -0.04866 D3 -0.04826 -0.00008 0.00000 0.00621 0.00606 -0.04220 D4 3.06554 0.00006 0.00000 0.00537 0.00539 3.07093 D5 -2.84359 0.00041 0.00000 -0.04894 -0.04797 -2.89156 D6 3.06081 -0.00024 0.00000 0.00580 0.00591 3.06672 D7 -0.07419 -0.00006 0.00000 0.00504 0.00556 -0.06862 D8 0.32571 0.00027 0.00000 -0.04810 -0.04730 0.27841 D9 -0.05307 -0.00038 0.00000 0.00664 0.00658 -0.04649 D10 3.09511 -0.00020 0.00000 0.00588 0.00623 3.10135 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.60842 0.00041 0.00000 0.00742 0.00783 -1.60059 D13 0.34800 0.00047 0.00000 -0.04599 -0.04589 0.30211 D14 -0.34800 -0.00047 0.00000 0.04599 0.04589 -0.30211 D15 1.18517 -0.00007 0.00000 0.05341 0.05372 1.23889 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.60842 -0.00041 0.00000 -0.00742 -0.00783 1.60059 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.18517 0.00007 0.00000 -0.05341 -0.05372 -1.23889 D20 2.84359 -0.00041 0.00000 0.04894 0.04797 2.89156 D21 -0.32571 -0.00027 0.00000 0.04810 0.04730 -0.27841 D22 0.07419 0.00006 0.00000 -0.00504 -0.00556 0.06862 D23 -3.09511 0.00020 0.00000 -0.00588 -0.00623 -3.10135 D24 -3.06081 0.00024 0.00000 -0.00580 -0.00591 -3.06672 D25 0.05307 0.00038 0.00000 -0.00664 -0.00658 0.04649 D26 0.04826 0.00008 0.00000 -0.00621 -0.00606 0.04220 D27 -3.11796 0.00011 0.00000 -0.00325 -0.00344 -3.12140 D28 -3.06554 -0.00006 0.00000 -0.00537 -0.00539 -3.07093 D29 0.05143 -0.00003 0.00000 -0.00241 -0.00277 0.04866 D30 2.62885 -0.00062 0.00000 0.06722 0.06776 2.69660 D31 -0.54054 -0.00048 0.00000 0.06638 0.06709 -0.47345 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.50322 -0.00058 0.00000 0.09011 0.09032 2.59354 D34 -0.42315 -0.00038 0.00000 0.05389 0.05434 -0.36881 D35 0.42315 0.00038 0.00000 -0.05389 -0.05434 0.36881 D36 -0.21523 -0.00020 0.00000 0.03622 0.03599 -0.17924 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.50322 0.00058 0.00000 -0.09011 -0.09032 -2.59354 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.21523 0.00020 0.00000 -0.03622 -0.03599 0.17924 D41 -2.62885 0.00062 0.00000 -0.06722 -0.06776 -2.69660 D42 0.54054 0.00048 0.00000 -0.06638 -0.06709 0.47345 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.101558 0.001800 NO RMS Displacement 0.037416 0.001200 NO Predicted change in Energy= 8.868832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237073 0.350173 -0.196746 2 6 0 0.731326 0.419104 1.077868 3 6 0 1.507787 1.439338 1.586059 4 6 0 1.037151 -2.691366 3.725456 5 6 0 1.813613 -1.671133 4.233648 6 6 0 2.307866 -1.602201 5.508261 7 1 0 -0.345335 -0.488318 -0.520885 8 1 0 0.472373 -0.379418 1.751837 9 1 0 2.072565 -0.872610 3.559679 10 1 0 2.146701 -2.391258 6.217530 11 1 0 2.890274 -0.763710 5.832400 12 1 0 0.398238 1.139230 -0.906014 13 1 0 1.800869 1.455175 2.615613 14 1 0 1.834161 2.248532 0.962037 15 1 0 0.710778 -3.500560 4.349479 16 1 0 0.744070 -2.707203 2.695903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368823 0.000000 3 C 2.445279 1.379140 0.000000 4 C 5.027400 4.096130 4.675600 0.000000 5 C 5.118549 3.936926 4.096130 1.379140 0.000000 6 C 6.375504 5.118549 5.027400 2.445279 1.368823 7 H 1.071136 2.130405 3.404282 4.979568 5.354035 8 H 2.093954 1.076536 2.099390 3.091804 3.102714 9 H 4.356025 3.102714 3.091804 2.099390 1.076536 10 H 7.232223 6.026404 6.044187 2.744375 2.136660 11 H 6.680630 5.354035 4.979568 3.404282 2.130405 12 H 1.073148 2.136660 2.744375 6.044187 6.026404 13 H 3.402330 2.140567 1.070574 4.359911 3.520227 14 H 2.738108 2.139268 1.072715 5.716144 5.105647 15 H 5.976679 5.105647 5.716144 1.072715 2.139268 16 H 4.239340 3.520227 4.359911 1.070574 2.140567 6 7 8 9 10 6 C 0.000000 7 H 6.680630 0.000000 8 H 4.356025 2.417803 0.000000 9 H 2.093954 4.758668 2.464172 0.000000 10 H 1.073148 7.432204 5.176223 3.062019 0.000000 11 H 1.071136 7.135071 4.758668 2.417803 1.830338 12 H 7.232223 1.830338 3.062019 5.176223 8.140414 13 H 4.239340 4.268604 2.424199 2.526591 5.280952 14 H 5.976679 3.799948 3.063392 4.067690 7.017516 15 H 2.738108 5.823179 4.067690 3.063392 2.604235 16 H 3.402330 4.056843 2.526591 2.424199 3.803821 11 12 13 14 15 11 H 0.000000 12 H 7.432204 0.000000 13 H 4.056843 3.803821 0.000000 14 H 5.823179 2.604235 1.834349 0.000000 15 H 3.799948 7.017516 5.362266 6.766743 0.000000 16 H 4.268604 5.280952 4.295191 5.362266 1.834349 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035397 0.976187 -2.852503 2 6 0 -0.541144 1.045119 -1.577890 3 6 0 0.235318 2.065352 -1.069699 4 6 0 -0.235318 -2.065352 1.069699 5 6 0 0.541144 -1.045119 1.577890 6 6 0 1.035397 -0.976187 2.852503 7 1 0 -1.617804 0.137696 -3.176643 8 1 0 -0.800096 0.246596 -0.903921 9 1 0 0.800096 -0.246596 0.903921 10 1 0 0.874232 -1.765244 3.561772 11 1 0 1.617804 -0.137696 3.176643 12 1 0 -0.874232 1.765244 -3.561772 13 1 0 0.528400 2.081189 -0.040145 14 1 0 0.561691 2.874546 -1.693721 15 1 0 -0.561691 -2.874546 1.693721 16 1 0 -0.528400 -2.081189 0.040145 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1527332 1.0499215 0.8999618 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.0275970374 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.459677548 A.U. after 11 cycles Convg = 0.3942D-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 0.001086393 -0.001190996 0.001741606 2 6 -0.002487359 0.001102326 0.001376767 3 6 -0.000376017 -0.003476425 0.000336799 4 6 0.000376017 0.003476425 -0.000336799 5 6 0.002487359 -0.001102326 -0.001376767 6 6 -0.001086393 0.001190996 -0.001741606 7 1 -0.000105271 0.000123227 -0.000164051 8 1 -0.000067593 0.000173717 -0.000273225 9 1 0.000067593 -0.000173717 0.000273225 10 1 -0.000642687 0.000256780 -0.000140921 11 1 0.000105271 -0.000123227 0.000164051 12 1 0.000642687 -0.000256780 0.000140921 13 1 -0.000298542 0.000649292 0.000076749 14 1 0.000673225 0.000095715 0.000487551 15 1 -0.000673225 -0.000095715 -0.000487551 16 1 0.000298542 -0.000649292 -0.000076749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476425 RMS 0.001102043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002507218 RMS 0.000448644 Search for a saddle point. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 55 Eigenvalues --- -0.00111 0.00179 0.00350 0.00550 0.00681 Eigenvalues --- 0.00836 0.01174 0.01388 0.01448 0.01801 Eigenvalues --- 0.01822 0.02353 0.02461 0.02697 0.03481 Eigenvalues --- 0.06413 0.06749 0.14078 0.15075 0.15510 Eigenvalues --- 0.15580 0.15847 0.15960 0.15994 0.16159 Eigenvalues --- 0.17708 0.19645 0.19939 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34478 Eigenvalues --- 0.34599 0.34654 0.38571 0.44798 0.48610 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00308 -0.00047 0.00031 -0.00351 -0.00759 R6 R7 R8 R9 R10 1 0.39101 -0.00010 0.00021 -0.00351 0.00021 R11 R12 R13 R14 R15 1 -0.00010 0.00308 -0.00759 0.00031 -0.00047 R16 A1 A2 A3 A4 1 0.47506 0.00167 -0.00375 0.00223 -0.00711 A5 A6 A7 A8 A9 1 -0.00182 0.00892 0.01862 -0.00085 -0.00101 A10 A11 A12 A13 A14 1 -0.06993 0.16120 0.00193 0.01862 0.16120 A15 A16 A17 A18 A19 1 -0.06993 -0.00101 -0.00085 0.00193 -0.00711 A20 A21 A22 A23 A24 1 0.00892 -0.00182 -0.00375 0.00167 0.00223 A25 A26 A27 A28 A29 1 -0.01444 -0.00688 0.01429 -0.01444 0.01429 A30 D1 D2 D3 D4 1 -0.00688 0.04012 0.03977 0.04837 0.04801 D5 D6 D7 D8 D9 1 -0.12774 0.07752 0.06369 -0.12723 0.07803 D10 D11 D12 D13 D14 1 0.06419 0.00000 -0.05784 -0.18026 0.18026 D15 D16 D17 D18 D19 1 0.12242 0.00000 0.05784 0.00000 -0.12242 D20 D21 D22 D23 D24 1 0.12774 0.12723 -0.06369 -0.06419 -0.07752 D25 D26 D27 D28 D29 1 -0.07803 -0.04837 -0.04012 -0.04801 -0.03977 D30 D31 D32 D33 D34 1 0.21235 0.21200 0.00000 0.22307 0.14812 D35 D36 D37 D38 D39 1 -0.14812 0.07495 0.00000 -0.22307 0.00000 D40 D41 D42 1 -0.07495 -0.21235 -0.21200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00368 0.00308 -0.00357 -0.00111 2 R2 0.00042 -0.00047 -0.00109 0.00179 3 R3 0.00004 0.00031 0.00000 0.00350 4 R4 -0.04677 -0.00351 0.00000 0.00550 5 R5 -0.00105 -0.00759 -0.00013 0.00681 6 R6 0.71136 0.39101 0.00000 0.00836 7 R7 -0.00349 -0.00010 0.00000 0.01174 8 R8 -0.00282 0.00021 0.00000 0.01388 9 R9 -0.04677 -0.00351 0.00045 0.01448 10 R10 -0.00282 0.00021 -0.00060 0.01801 11 R11 -0.00349 -0.00010 0.00000 0.01822 12 R12 -0.00368 0.00308 0.00000 0.02353 13 R13 -0.00105 -0.00759 0.00047 0.02461 14 R14 0.00004 0.00031 -0.00026 0.02697 15 R15 0.00042 -0.00047 -0.00049 0.03481 16 R16 -0.45936 0.47506 0.00087 0.06413 17 A1 0.03811 0.00167 0.00000 0.06749 18 A2 -0.04143 -0.00375 -0.00083 0.14078 19 A3 0.00296 0.00223 0.00000 0.15075 20 A4 0.04197 -0.00711 0.00000 0.15510 21 A5 -0.02687 -0.00182 0.00035 0.15580 22 A6 -0.01548 0.00892 0.00000 0.15847 23 A7 -0.12217 0.01862 0.00065 0.15960 24 A8 -0.07775 -0.00085 0.00000 0.15994 25 A9 0.10435 -0.00101 0.00017 0.16159 26 A10 0.03152 -0.06993 0.00000 0.17708 27 A11 0.00199 0.16120 0.00000 0.19645 28 A12 -0.02629 0.00193 0.00044 0.19939 29 A13 -0.12217 0.01862 0.00001 0.34280 30 A14 0.00199 0.16120 0.00000 0.34431 31 A15 0.03152 -0.06993 0.00000 0.34435 32 A16 0.10435 -0.00101 0.00000 0.34435 33 A17 -0.07775 -0.00085 0.00000 0.34440 34 A18 -0.02629 0.00193 0.00000 0.34440 35 A19 0.04197 -0.00711 0.00018 0.34478 36 A20 -0.01548 0.00892 0.00000 0.34599 37 A21 -0.02687 -0.00182 -0.00038 0.34654 38 A22 -0.04143 -0.00375 -0.00037 0.38571 39 A23 0.03811 0.00167 0.00034 0.44798 40 A24 0.00296 0.00223 -0.00011 0.48610 41 A25 0.12563 -0.01444 0.00000 0.49094 42 A26 -0.09294 -0.00688 0.00000 0.49094 43 A27 0.08981 0.01429 0.000001000.00000 44 A28 0.12563 -0.01444 0.000001000.00000 45 A29 0.08981 0.01429 0.000001000.00000 46 A30 -0.09294 -0.00688 0.000001000.00000 47 D1 0.03593 0.04012 0.000001000.00000 48 D2 0.01913 0.03977 0.000001000.00000 49 D3 0.01654 0.04837 0.000001000.00000 50 D4 -0.00027 0.04801 0.000001000.00000 51 D5 -0.00116 -0.12774 0.000001000.00000 52 D6 0.04190 0.07752 0.000001000.00000 53 D7 -0.01904 0.06369 0.000001000.00000 54 D8 0.01576 -0.12723 0.000001000.00000 55 D9 0.05882 0.07803 0.000001000.00000 56 D10 -0.00212 0.06419 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04579 -0.05784 0.000001000.00000 59 D13 -0.02939 -0.18026 0.000001000.00000 60 D14 0.02939 0.18026 0.000001000.00000 61 D15 -0.01640 0.12242 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04579 0.05784 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01640 -0.12242 0.000001000.00000 66 D20 0.00116 0.12774 0.000001000.00000 67 D21 -0.01576 0.12723 0.000001000.00000 68 D22 0.01904 -0.06369 0.000001000.00000 69 D23 0.00212 -0.06419 0.000001000.00000 70 D24 -0.04190 -0.07752 0.000001000.00000 71 D25 -0.05882 -0.07803 0.000001000.00000 72 D26 -0.01654 -0.04837 0.000001000.00000 73 D27 -0.03593 -0.04012 0.000001000.00000 74 D28 0.00027 -0.04801 0.000001000.00000 75 D29 -0.01913 -0.03977 0.000001000.00000 76 D30 0.14122 0.21235 0.000001000.00000 77 D31 0.12442 0.21200 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.09736 0.22307 0.000001000.00000 80 D34 0.10650 0.14812 0.000001000.00000 81 D35 -0.10650 -0.14812 0.000001000.00000 82 D36 -0.00913 0.07495 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.09736 -0.22307 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00913 -0.07495 0.000001000.00000 87 D41 -0.14122 -0.21235 0.000001000.00000 88 D42 -0.12442 -0.21200 0.000001000.00000 RFO step: Lambda0=3.061960619D-03 Lambda=-5.77931035D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.03452171 RMS(Int)= 0.00134058 Iteration 2 RMS(Cart)= 0.00099659 RMS(Int)= 0.00051607 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00051606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58670 0.00008 0.00000 -0.00048 -0.00013 2.58657 R2 2.02415 0.00001 0.00000 -0.00003 -0.00003 2.02413 R3 2.02796 -0.00019 0.00000 -0.00008 -0.00008 2.02788 R4 2.60620 -0.00018 0.00000 -0.00036 -0.00006 2.60613 R5 2.03436 -0.00028 0.00000 -0.00077 -0.00077 2.03359 R6 8.83560 -0.00251 0.00000 0.00792 0.00808 8.84368 R7 2.02309 0.00000 0.00000 -0.00025 -0.00025 2.02285 R8 2.02714 -0.00001 0.00000 0.00002 0.00002 2.02716 R9 2.60620 -0.00018 0.00000 -0.00036 -0.00006 2.60613 R10 2.02714 -0.00001 0.00000 0.00002 0.00002 2.02716 R11 2.02309 0.00000 0.00000 -0.00025 -0.00025 2.02285 R12 2.58670 0.00008 0.00000 -0.00048 -0.00013 2.58657 R13 2.03436 -0.00028 0.00000 -0.00077 -0.00077 2.03359 R14 2.02796 -0.00019 0.00000 -0.00008 -0.00008 2.02788 R15 2.02415 0.00001 0.00000 -0.00003 -0.00003 2.02413 R16 12.04796 -0.00236 0.00000 0.12471 0.12431 12.17227 A1 2.11476 0.00029 0.00000 0.00074 0.00036 2.11512 A2 2.12255 -0.00038 0.00000 -0.00059 -0.00012 2.12243 A3 2.04567 0.00010 0.00000 -0.00013 -0.00023 2.04544 A4 2.19403 0.00024 0.00000 0.00002 -0.00068 2.19335 A5 2.04739 -0.00028 0.00000 -0.00064 -0.00027 2.04712 A6 2.04143 0.00004 0.00000 0.00063 0.00096 2.04239 A7 0.99844 -0.00002 0.00000 0.01351 0.01367 1.01211 A8 2.11699 0.00026 0.00000 0.00093 0.00114 2.11813 A9 2.11177 0.00005 0.00000 0.00022 -0.00136 2.11041 A10 1.15992 0.00041 0.00000 -0.02571 -0.02456 1.13536 A11 2.86958 -0.00034 0.00000 0.04402 0.04345 2.91303 A12 2.05441 -0.00031 0.00000 -0.00114 0.00023 2.05464 A13 0.99844 -0.00002 0.00000 0.01351 0.01367 1.01211 A14 2.86958 -0.00034 0.00000 0.04402 0.04345 2.91303 A15 1.15992 0.00041 0.00000 -0.02571 -0.02456 1.13536 A16 2.11177 0.00005 0.00000 0.00022 -0.00136 2.11041 A17 2.11699 0.00026 0.00000 0.00093 0.00114 2.11813 A18 2.05441 -0.00031 0.00000 -0.00114 0.00023 2.05464 A19 2.19403 0.00024 0.00000 0.00002 -0.00068 2.19335 A20 2.04143 0.00004 0.00000 0.00063 0.00096 2.04239 A21 2.04739 -0.00028 0.00000 -0.00064 -0.00027 2.04712 A22 2.12255 -0.00038 0.00000 -0.00059 -0.00012 2.12243 A23 2.11476 0.00029 0.00000 0.00074 0.00036 2.11512 A24 2.04567 0.00010 0.00000 -0.00013 -0.00023 2.04544 A25 0.36224 0.00009 0.00000 -0.01515 -0.01486 0.34739 A26 1.77999 0.00026 0.00000 0.00659 0.00678 1.78678 A27 2.44620 -0.00039 0.00000 -0.00171 -0.00233 2.44387 A28 0.36224 0.00009 0.00000 -0.01515 -0.01486 0.34739 A29 2.44620 -0.00039 0.00000 -0.00171 -0.00233 2.44387 A30 1.77999 0.00026 0.00000 0.00659 0.00678 1.78678 D1 3.12140 -0.00007 0.00000 0.00490 0.00511 3.12651 D2 -0.04866 0.00005 0.00000 0.00527 0.00567 -0.04299 D3 -0.04220 -0.00006 0.00000 0.00571 0.00550 -0.03670 D4 3.07093 0.00006 0.00000 0.00608 0.00605 3.07698 D5 -2.89156 0.00038 0.00000 -0.04731 -0.04631 -2.93788 D6 3.06672 -0.00019 0.00000 0.00747 0.00760 3.07433 D7 -0.06862 -0.00003 0.00000 0.00455 0.00509 -0.06353 D8 0.27841 0.00026 0.00000 -0.04766 -0.04685 0.23156 D9 -0.04649 -0.00031 0.00000 0.00712 0.00707 -0.03943 D10 3.10135 -0.00015 0.00000 0.00420 0.00455 3.10590 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.60059 0.00038 0.00000 0.01647 0.01688 -1.58372 D13 0.30211 0.00043 0.00000 -0.04737 -0.04726 0.25485 D14 -0.30211 -0.00043 0.00000 0.04737 0.04726 -0.25485 D15 1.23889 -0.00005 0.00000 0.06384 0.06414 1.30303 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.60059 -0.00038 0.00000 -0.01647 -0.01688 1.58372 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.23889 0.00005 0.00000 -0.06384 -0.06414 -1.30303 D20 2.89156 -0.00038 0.00000 0.04731 0.04631 2.93788 D21 -0.27841 -0.00026 0.00000 0.04766 0.04685 -0.23156 D22 0.06862 0.00003 0.00000 -0.00455 -0.00509 0.06353 D23 -3.10135 0.00015 0.00000 -0.00420 -0.00455 -3.10590 D24 -3.06672 0.00019 0.00000 -0.00747 -0.00760 -3.07433 D25 0.04649 0.00031 0.00000 -0.00712 -0.00707 0.03943 D26 0.04220 0.00006 0.00000 -0.00571 -0.00550 0.03670 D27 -3.12140 0.00007 0.00000 -0.00490 -0.00511 -3.12651 D28 -3.07093 -0.00006 0.00000 -0.00608 -0.00605 -3.07698 D29 0.04866 -0.00005 0.00000 -0.00527 -0.00567 0.04299 D30 2.69660 -0.00056 0.00000 0.06964 0.07017 2.76677 D31 -0.47345 -0.00043 0.00000 0.07000 0.07073 -0.40273 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.59354 -0.00057 0.00000 0.09261 0.09277 2.68631 D34 -0.36881 -0.00037 0.00000 0.05495 0.05539 -0.31342 D35 0.36881 0.00037 0.00000 -0.05495 -0.05539 0.31342 D36 -0.17924 -0.00020 0.00000 0.03766 0.03738 -0.14186 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.59354 0.00057 0.00000 -0.09261 -0.09277 -2.68631 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.17924 0.00020 0.00000 -0.03766 -0.03738 0.14186 D41 -2.69660 0.00056 0.00000 -0.06964 -0.07017 -2.76677 D42 0.47345 0.00043 0.00000 -0.07000 -0.07073 0.40273 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.098650 0.001800 NO RMS Displacement 0.035235 0.001200 NO Predicted change in Energy= 7.476583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227914 0.367405 -0.224271 2 6 0 0.741636 0.411067 1.043671 3 6 0 1.509578 1.430802 1.565532 4 6 0 1.035361 -2.682831 3.745984 5 6 0 1.803303 -1.663095 4.267845 6 6 0 2.317025 -1.619434 5.535787 7 1 0 -0.349997 -0.469588 -0.560073 8 1 0 0.507005 -0.409126 1.699634 9 1 0 2.037934 -0.842903 3.611882 10 1 0 2.175909 -2.427290 6.227893 11 1 0 2.894935 -0.782441 5.871589 12 1 0 0.369030 1.175261 -0.916377 13 1 0 1.825714 1.422758 2.588197 14 1 0 1.807660 2.262849 0.957597 15 1 0 0.737279 -3.514877 4.353919 16 1 0 0.719225 -2.674786 2.723319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368756 0.000000 3 C 2.444764 1.379106 0.000000 4 C 5.071374 4.118370 4.679875 0.000000 5 C 5.175316 3.978013 4.118370 1.379106 0.000000 6 C 6.441287 5.175316 5.071374 2.444764 1.368756 7 H 1.071121 2.130542 3.404070 5.035850 5.419405 8 H 2.093395 1.076130 2.099636 3.104262 3.138238 9 H 4.411019 3.138238 3.104262 2.099636 1.076130 10 H 7.296261 6.081905 6.088225 2.743359 2.136496 11 H 6.752382 5.419405 5.035850 3.404070 2.130542 12 H 1.073105 2.136496 2.743359 6.088225 6.081905 13 H 3.402457 2.141099 1.070444 4.338316 3.513433 14 H 2.735894 2.138437 1.072725 5.729860 5.135250 15 H 6.024234 5.135250 5.729860 1.072725 2.138437 16 H 4.264341 3.513433 4.338316 1.070444 2.141099 6 7 8 9 10 6 C 0.000000 7 H 6.752382 0.000000 8 H 4.411019 2.417516 0.000000 9 H 2.093395 4.821492 2.487689 0.000000 10 H 1.073105 7.502618 5.230999 3.061508 0.000000 11 H 1.071121 7.210668 4.821492 2.417516 1.830159 12 H 7.296261 1.830159 3.061508 5.230999 8.202668 13 H 4.264341 4.269226 2.425765 2.495233 5.309698 14 H 6.024234 3.798028 3.062968 4.091937 7.064632 15 H 2.735894 5.882454 4.091937 3.062968 2.600823 16 H 3.402457 4.097170 2.495233 2.425765 3.803317 11 12 13 14 15 11 H 0.000000 12 H 7.502618 0.000000 13 H 4.097170 3.803317 0.000000 14 H 5.882454 2.600823 1.834376 0.000000 15 H 3.798028 7.064632 5.355624 6.786961 0.000000 16 H 4.269226 5.309698 4.246463 5.355624 1.834376 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044555 0.993419 -2.880029 2 6 0 -0.530833 1.037081 -1.612087 3 6 0 0.237108 2.056816 -1.090226 4 6 0 -0.237108 -2.056816 1.090226 5 6 0 0.530833 -1.037081 1.612087 6 6 0 1.044555 -0.993419 2.880029 7 1 0 -1.622466 0.156426 -3.215831 8 1 0 -0.765464 0.216888 -0.956124 9 1 0 0.765464 -0.216888 0.956124 10 1 0 0.903439 -1.801275 3.572135 11 1 0 1.622466 -0.156426 3.215831 12 1 0 -0.903439 1.801275 -3.572135 13 1 0 0.553245 2.048772 -0.067561 14 1 0 0.535191 2.888863 -1.698161 15 1 0 -0.535191 -2.888863 1.698161 16 1 0 -0.553245 -2.048772 0.067561 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2477149 1.0301335 0.8863953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.6181742376 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458943644 A.U. after 11 cycles Convg = 0.3692D-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 0.000903816 -0.001164613 0.001633442 2 6 -0.002245393 0.001142299 0.001350852 3 6 -0.000429101 -0.003324835 0.000027603 4 6 0.000429101 0.003324835 -0.000027603 5 6 0.002245393 -0.001142299 -0.001350852 6 6 -0.000903816 0.001164613 -0.001633442 7 1 -0.000056349 0.000085701 -0.000153668 8 1 -0.000082485 0.000173884 -0.000230782 9 1 0.000082485 -0.000173884 0.000230782 10 1 -0.000675018 0.000227340 -0.000109495 11 1 0.000056349 -0.000085701 0.000153668 12 1 0.000675018 -0.000227340 0.000109495 13 1 -0.000240785 0.000610279 0.000085476 14 1 0.000629638 0.000203267 0.000603216 15 1 -0.000629638 -0.000203267 -0.000603216 16 1 0.000240785 -0.000610279 -0.000085476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324835 RMS 0.001043538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002239559 RMS 0.000411935 Search for a saddle point. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 56 Eigenvalues --- -0.00118 0.00163 0.00343 0.00497 0.00653 Eigenvalues --- 0.00795 0.01108 0.01355 0.01442 0.01788 Eigenvalues --- 0.01795 0.02353 0.02464 0.02654 0.03480 Eigenvalues --- 0.06261 0.06657 0.14187 0.15415 0.15661 Eigenvalues --- 0.15683 0.15900 0.15981 0.15995 0.16214 Eigenvalues --- 0.18307 0.19858 0.20247 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34654 0.38576 0.44766 0.48649 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00280 -0.00034 0.00055 -0.00335 -0.00738 R6 R7 R8 R9 R10 1 0.33529 -0.00021 0.00022 -0.00335 0.00022 R11 R12 R13 R14 R15 1 -0.00021 0.00280 -0.00738 0.00055 -0.00034 R16 A1 A2 A3 A4 1 0.43959 0.00094 -0.00281 0.00205 -0.00734 A5 A6 A7 A8 A9 1 -0.00214 0.00955 0.02047 -0.00078 -0.00235 A10 A11 A12 A13 A14 1 -0.06464 0.16367 0.00316 0.02047 0.16367 A15 A16 A17 A18 A19 1 -0.06464 -0.00235 -0.00078 0.00316 -0.00734 A20 A21 A22 A23 A24 1 0.00955 -0.00214 -0.00281 0.00094 0.00205 A25 A26 A27 A28 A29 1 -0.01595 -0.00379 0.00979 -0.01595 0.00979 A30 D1 D2 D3 D4 1 -0.00379 0.03613 0.03943 0.04609 0.04939 D5 D6 D7 D8 D9 1 -0.13063 0.07557 0.06252 -0.13375 0.07245 D10 D11 D12 D13 D14 1 0.05939 0.00000 -0.03373 -0.18540 0.18540 D15 D16 D17 D18 D19 1 0.15168 0.00000 0.03373 0.00000 -0.15168 D20 D21 D22 D23 D24 1 0.13063 0.13375 -0.06252 -0.05939 -0.07557 D25 D26 D27 D28 D29 1 -0.07245 -0.04609 -0.03613 -0.04939 -0.03943 D30 D31 D32 D33 D34 1 0.22570 0.22900 0.00000 0.24352 0.16382 D35 D36 D37 D38 D39 1 -0.16382 0.07970 0.00000 -0.24352 0.00000 D40 D41 D42 1 -0.07970 -0.22570 -0.22900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00898 0.00280 -0.00307 -0.00118 2 R2 0.00048 -0.00034 -0.00125 0.00163 3 R3 0.00010 0.00055 0.00000 0.00343 4 R4 -0.04692 -0.00335 0.00000 0.00497 5 R5 -0.00104 -0.00738 -0.00014 0.00653 6 R6 0.71029 0.33529 0.00000 0.00795 7 R7 -0.00346 -0.00021 0.00000 0.01108 8 R8 -0.00279 0.00022 0.00000 0.01355 9 R9 -0.04692 -0.00335 0.00037 0.01442 10 R10 -0.00279 0.00022 0.00000 0.01788 11 R11 -0.00346 -0.00021 -0.00072 0.01795 12 R12 -0.00898 0.00280 0.00000 0.02353 13 R13 -0.00104 -0.00738 0.00051 0.02464 14 R14 0.00010 0.00055 0.00021 0.02654 15 R15 0.00048 -0.00034 -0.00051 0.03480 16 R16 -0.46034 0.43959 0.00096 0.06261 17 A1 0.03810 0.00094 0.00000 0.06657 18 A2 -0.04174 -0.00281 -0.00082 0.14187 19 A3 0.00339 0.00205 0.00000 0.15415 20 A4 0.04109 -0.00734 0.00034 0.15661 21 A5 -0.02664 -0.00214 0.00000 0.15683 22 A6 -0.01490 0.00955 0.00000 0.15900 23 A7 -0.12311 0.02047 0.00057 0.15981 24 A8 -0.07948 -0.00078 0.00000 0.15995 25 A9 0.10971 -0.00235 0.00028 0.16214 26 A10 0.03253 -0.06464 0.00000 0.18307 27 A11 0.00651 0.16367 0.00000 0.19858 28 A12 -0.03006 0.00316 0.00041 0.20247 29 A13 -0.12311 0.02047 0.00001 0.34280 30 A14 0.00651 0.16367 0.00000 0.34431 31 A15 0.03253 -0.06464 0.00000 0.34435 32 A16 0.10971 -0.00235 0.00000 0.34435 33 A17 -0.07948 -0.00078 0.00000 0.34440 34 A18 -0.03006 0.00316 0.00000 0.34440 35 A19 0.04109 -0.00734 0.00016 0.34477 36 A20 -0.01490 0.00955 0.00000 0.34599 37 A21 -0.02664 -0.00214 -0.00034 0.34654 38 A22 -0.04174 -0.00281 -0.00033 0.38576 39 A23 0.03810 0.00094 0.00035 0.44766 40 A24 0.00339 0.00205 -0.00022 0.48649 41 A25 0.12639 -0.01595 0.00000 0.49094 42 A26 -0.09345 -0.00379 0.00000 0.49094 43 A27 0.09022 0.00979 0.000001000.00000 44 A28 0.12639 -0.01595 0.000001000.00000 45 A29 0.09022 0.00979 0.000001000.00000 46 A30 -0.09345 -0.00379 0.000001000.00000 47 D1 0.03520 0.03613 0.000001000.00000 48 D2 0.01535 0.03943 0.000001000.00000 49 D3 0.02142 0.04609 0.000001000.00000 50 D4 0.00157 0.04939 0.000001000.00000 51 D5 -0.01007 -0.13063 0.000001000.00000 52 D6 0.03506 0.07557 0.000001000.00000 53 D7 -0.02024 0.06252 0.000001000.00000 54 D8 0.00990 -0.13375 0.000001000.00000 55 D9 0.05504 0.07245 0.000001000.00000 56 D10 -0.00027 0.05939 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04476 -0.03373 0.000001000.00000 59 D13 -0.03365 -0.18540 0.000001000.00000 60 D14 0.03365 0.18540 0.000001000.00000 61 D15 -0.01111 0.15168 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04476 0.03373 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01111 -0.15168 0.000001000.00000 66 D20 0.01007 0.13063 0.000001000.00000 67 D21 -0.00990 0.13375 0.000001000.00000 68 D22 0.02024 -0.06252 0.000001000.00000 69 D23 0.00027 -0.05939 0.000001000.00000 70 D24 -0.03506 -0.07557 0.000001000.00000 71 D25 -0.05504 -0.07245 0.000001000.00000 72 D26 -0.02142 -0.04609 0.000001000.00000 73 D27 -0.03520 -0.03613 0.000001000.00000 74 D28 -0.00157 -0.04939 0.000001000.00000 75 D29 -0.01535 -0.03943 0.000001000.00000 76 D30 0.14031 0.22570 0.000001000.00000 77 D31 0.12046 0.22900 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10028 0.24352 0.000001000.00000 80 D34 0.10470 0.16382 0.000001000.00000 81 D35 -0.10470 -0.16382 0.000001000.00000 82 D36 -0.00442 0.07970 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10028 -0.24352 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00442 -0.07970 0.000001000.00000 87 D41 -0.14031 -0.22570 0.000001000.00000 88 D42 -0.12046 -0.22900 0.000001000.00000 RFO step: Lambda0=2.537956590D-03 Lambda=-7.39333584D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.03141350 RMS(Int)= 0.00185848 Iteration 2 RMS(Cart)= 0.00129948 RMS(Int)= 0.00058107 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00058104 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58657 0.00010 0.00000 -0.00078 -0.00028 2.58630 R2 2.02413 0.00001 0.00000 0.00003 0.00003 2.02416 R3 2.02788 -0.00015 0.00000 -0.00003 -0.00003 2.02785 R4 2.60613 -0.00023 0.00000 -0.00025 0.00007 2.60620 R5 2.03359 -0.00026 0.00000 -0.00043 -0.00043 2.03316 R6 8.84368 -0.00224 0.00000 -0.02481 -0.02452 8.81916 R7 2.02285 0.00001 0.00000 -0.00031 -0.00031 2.02254 R8 2.02716 -0.00001 0.00000 -0.00002 -0.00002 2.02714 R9 2.60613 -0.00023 0.00000 -0.00025 0.00007 2.60620 R10 2.02716 -0.00001 0.00000 -0.00002 -0.00002 2.02714 R11 2.02285 0.00001 0.00000 -0.00031 -0.00031 2.02254 R12 2.58657 0.00010 0.00000 -0.00078 -0.00028 2.58630 R13 2.03359 -0.00026 0.00000 -0.00043 -0.00043 2.03316 R14 2.02788 -0.00015 0.00000 -0.00003 -0.00003 2.02785 R15 2.02413 0.00001 0.00000 0.00003 0.00003 2.02416 R16 12.17227 -0.00224 0.00000 0.09800 0.09745 12.26972 A1 2.11512 0.00027 0.00000 0.00041 0.00003 2.11515 A2 2.12243 -0.00038 0.00000 0.00013 0.00060 2.12303 A3 2.04544 0.00011 0.00000 -0.00050 -0.00059 2.04485 A4 2.19335 0.00022 0.00000 0.00021 -0.00050 2.19285 A5 2.04712 -0.00025 0.00000 -0.00063 -0.00026 2.04686 A6 2.04239 0.00003 0.00000 0.00047 0.00081 2.04320 A7 1.01211 -0.00004 0.00000 0.01392 0.01399 1.02610 A8 2.11813 0.00024 0.00000 0.00120 0.00155 2.11968 A9 2.11041 0.00008 0.00000 0.00005 -0.00189 2.10852 A10 1.13536 0.00038 0.00000 -0.02304 -0.02179 1.11357 A11 2.91303 -0.00025 0.00000 0.04071 0.04001 2.95304 A12 2.05464 -0.00032 0.00000 -0.00124 0.00034 2.05499 A13 1.01211 -0.00004 0.00000 0.01392 0.01399 1.02610 A14 2.91303 -0.00025 0.00000 0.04071 0.04001 2.95304 A15 1.13536 0.00038 0.00000 -0.02304 -0.02179 1.11357 A16 2.11041 0.00008 0.00000 0.00005 -0.00189 2.10852 A17 2.11813 0.00024 0.00000 0.00120 0.00155 2.11968 A18 2.05464 -0.00032 0.00000 -0.00124 0.00034 2.05499 A19 2.19335 0.00022 0.00000 0.00021 -0.00050 2.19285 A20 2.04239 0.00003 0.00000 0.00047 0.00081 2.04320 A21 2.04712 -0.00025 0.00000 -0.00063 -0.00026 2.04686 A22 2.12243 -0.00038 0.00000 0.00013 0.00060 2.12303 A23 2.11512 0.00027 0.00000 0.00041 0.00003 2.11515 A24 2.04544 0.00011 0.00000 -0.00050 -0.00059 2.04485 A25 0.34739 0.00010 0.00000 -0.01553 -0.01521 0.33218 A26 1.78678 0.00022 0.00000 0.00792 0.00814 1.79491 A27 2.44387 -0.00036 0.00000 -0.00380 -0.00441 2.43946 A28 0.34739 0.00010 0.00000 -0.01553 -0.01521 0.33218 A29 2.44387 -0.00036 0.00000 -0.00380 -0.00441 2.43946 A30 1.78678 0.00022 0.00000 0.00792 0.00814 1.79491 D1 3.12651 -0.00008 0.00000 0.00046 0.00071 3.12722 D2 -0.04299 0.00003 0.00000 0.00251 0.00297 -0.04002 D3 -0.03670 -0.00004 0.00000 0.00269 0.00239 -0.03431 D4 3.07698 0.00007 0.00000 0.00474 0.00465 3.08163 D5 -2.93788 0.00033 0.00000 -0.04498 -0.04393 -2.98181 D6 3.07433 -0.00017 0.00000 0.00519 0.00537 3.07970 D7 -0.06353 0.00002 0.00000 0.00281 0.00336 -0.06018 D8 0.23156 0.00023 0.00000 -0.04701 -0.04617 0.18538 D9 -0.03943 -0.00027 0.00000 0.00316 0.00314 -0.03629 D10 3.10590 -0.00009 0.00000 0.00078 0.00112 3.10702 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.58372 0.00035 0.00000 0.03249 0.03293 -1.55079 D13 0.25485 0.00038 0.00000 -0.04444 -0.04426 0.21059 D14 -0.25485 -0.00038 0.00000 0.04444 0.04426 -0.21059 D15 1.30303 -0.00003 0.00000 0.07694 0.07718 1.38021 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.58372 -0.00035 0.00000 -0.03249 -0.03293 1.55079 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.30303 0.00003 0.00000 -0.07694 -0.07718 -1.38021 D20 2.93788 -0.00033 0.00000 0.04498 0.04393 2.98181 D21 -0.23156 -0.00023 0.00000 0.04701 0.04617 -0.18538 D22 0.06353 -0.00002 0.00000 -0.00281 -0.00336 0.06018 D23 -3.10590 0.00009 0.00000 -0.00078 -0.00112 -3.10702 D24 -3.07433 0.00017 0.00000 -0.00519 -0.00537 -3.07970 D25 0.03943 0.00027 0.00000 -0.00316 -0.00314 0.03629 D26 0.03670 0.00004 0.00000 -0.00269 -0.00239 0.03431 D27 -3.12651 0.00008 0.00000 -0.00046 -0.00071 -3.12722 D28 -3.07698 -0.00007 0.00000 -0.00474 -0.00465 -3.08163 D29 0.04299 -0.00003 0.00000 -0.00251 -0.00297 0.04002 D30 2.76677 -0.00049 0.00000 0.06964 0.07020 2.83697 D31 -0.40273 -0.00038 0.00000 0.07169 0.07246 -0.33027 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.68631 -0.00054 0.00000 0.09547 0.09558 2.78189 D34 -0.31342 -0.00032 0.00000 0.05913 0.05960 -0.25382 D35 0.31342 0.00032 0.00000 -0.05913 -0.05960 0.25382 D36 -0.14186 -0.00022 0.00000 0.03634 0.03598 -0.10588 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.68631 0.00054 0.00000 -0.09547 -0.09558 -2.78189 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.14186 0.00022 0.00000 -0.03634 -0.03598 0.10588 D41 -2.76677 0.00049 0.00000 -0.06964 -0.07020 -2.83697 D42 0.40273 0.00038 0.00000 -0.07169 -0.07246 0.33027 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.090910 0.001800 NO RMS Displacement 0.032481 0.001200 NO Predicted change in Energy= 5.369495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219438 0.380425 -0.245534 2 6 0 0.751689 0.398377 1.015211 3 6 0 1.512570 1.415756 1.551896 4 6 0 1.032369 -2.667784 3.759620 5 6 0 1.793250 -1.650406 4.296304 6 6 0 2.325500 -1.632454 5.557049 7 1 0 -0.351866 -0.455698 -0.594599 8 1 0 0.540686 -0.443135 1.651526 9 1 0 2.004253 -0.808894 3.659990 10 1 0 2.205198 -2.459038 6.230704 11 1 0 2.896805 -0.796331 5.906115 12 1 0 0.339741 1.207009 -0.919188 13 1 0 1.849371 1.385159 2.567341 14 1 0 1.785386 2.268330 0.960792 15 1 0 0.759553 -3.520358 4.350724 16 1 0 0.695568 -2.637188 2.744175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368609 0.000000 3 C 2.444351 1.379141 0.000000 4 C 5.098401 4.124549 4.666898 0.000000 5 C 5.218185 4.005987 4.124549 1.379141 0.000000 6 C 6.492854 5.218185 5.098401 2.444351 1.368609 7 H 1.071139 2.130438 3.403807 5.076283 5.472640 8 H 2.092913 1.075900 2.099990 3.104010 3.165639 9 H 4.455688 3.165639 3.104010 2.099990 1.075900 10 H 7.344893 6.121999 6.114327 2.743239 2.136700 11 H 6.811448 5.472640 5.076283 3.403807 2.130438 12 H 1.073091 2.136700 2.743239 6.114327 6.121999 13 H 3.402710 2.141904 1.070280 4.302949 3.493868 14 H 2.733422 2.137338 1.072714 5.724132 5.146085 15 H 6.052555 5.146085 5.724132 1.072714 2.137338 16 H 4.274464 3.493868 4.302949 1.070280 2.141904 6 7 8 9 10 6 C 0.000000 7 H 6.811448 0.000000 8 H 4.455688 2.416999 0.000000 9 H 2.092913 4.876225 2.511918 0.000000 10 H 1.073091 7.558883 5.272887 3.061360 0.000000 11 H 1.071139 7.275244 4.876225 2.416999 1.829829 12 H 7.344893 1.829829 3.061360 5.272887 8.248684 13 H 4.274464 4.269902 2.427763 2.455960 5.322094 14 H 6.052555 3.795710 3.062422 4.099131 7.091983 15 H 2.733422 5.923142 4.099131 3.062422 2.598195 16 H 3.402710 4.123521 2.455960 2.427763 3.803499 11 12 13 14 15 11 H 0.000000 12 H 7.558883 0.000000 13 H 4.123521 3.803499 0.000000 14 H 5.923142 2.598195 1.834417 0.000000 15 H 3.795710 7.091983 5.332191 6.786227 0.000000 16 H 4.269902 5.322094 4.188294 5.332191 1.834417 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053031 1.006440 -2.901292 2 6 0 -0.520781 1.024391 -1.640547 3 6 0 0.240101 2.041770 -1.103862 4 6 0 -0.240101 -2.041770 1.103862 5 6 0 0.520781 -1.024391 1.640547 6 6 0 1.053031 -1.006440 2.901292 7 1 0 -1.624336 0.170316 -3.250357 8 1 0 -0.731783 0.182880 -1.004232 9 1 0 0.731783 -0.182880 1.004232 10 1 0 0.932728 -1.833023 3.574946 11 1 0 1.624336 -0.170316 3.250357 12 1 0 -0.932728 1.833023 -3.574946 13 1 0 0.576902 2.011173 -0.088417 14 1 0 0.512917 2.894344 -1.694966 15 1 0 -0.512917 -2.894344 1.694966 16 1 0 -0.576902 -2.011173 0.088417 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3496128 1.0169987 0.8779058 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.3992245584 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458418599 A.U. after 10 cycles Convg = 0.9165D-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 0.000732544 -0.001232624 0.001477407 2 6 -0.001926694 0.001059985 0.001384287 3 6 -0.000574577 -0.003129295 -0.000318077 4 6 0.000574577 0.003129295 0.000318077 5 6 0.001926694 -0.001059985 -0.001384287 6 6 -0.000732544 0.001232624 -0.001477407 7 1 -0.000082532 0.000096202 -0.000113322 8 1 -0.000093799 0.000251100 -0.000269104 9 1 0.000093799 -0.000251100 0.000269104 10 1 -0.000759957 0.000192942 -0.000131513 11 1 0.000082532 -0.000096202 0.000113322 12 1 0.000759957 -0.000192942 0.000131513 13 1 -0.000160911 0.000535701 0.000072253 14 1 0.000586615 0.000356473 0.000757162 15 1 -0.000586615 -0.000356473 -0.000757162 16 1 0.000160911 -0.000535701 -0.000072253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129295 RMS 0.000987047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002143350 RMS 0.000382284 Search for a saddle point. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 Eigenvalues --- -0.00133 0.00159 0.00332 0.00448 0.00632 Eigenvalues --- 0.00769 0.01060 0.01328 0.01435 0.01762 Eigenvalues --- 0.01809 0.02353 0.02472 0.02622 0.03485 Eigenvalues --- 0.06131 0.06581 0.14273 0.15629 0.15719 Eigenvalues --- 0.15820 0.15940 0.15993 0.15995 0.16275 Eigenvalues --- 0.18905 0.20103 0.20566 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34653 0.38580 0.44707 0.48685 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00330 -0.00038 0.00040 -0.00345 -0.00850 R6 R7 R8 R9 R10 1 0.30979 -0.00030 0.00046 -0.00345 0.00046 R11 R12 R13 R14 R15 1 -0.00030 0.00330 -0.00850 0.00040 -0.00038 R16 A1 A2 A3 A4 1 0.38949 0.00069 -0.00394 0.00336 -0.00789 A5 A6 A7 A8 A9 1 -0.00298 0.01095 0.01738 -0.00141 -0.00406 A10 A11 A12 A13 A14 1 -0.05587 0.16447 0.00549 0.01738 0.16447 A15 A16 A17 A18 A19 1 -0.05587 -0.00406 -0.00141 0.00549 -0.00789 A20 A21 A22 A23 A24 1 0.01095 -0.00298 -0.00394 0.00069 0.00336 A25 A26 A27 A28 A29 1 -0.01246 -0.00306 0.00585 -0.01246 0.00585 A30 D1 D2 D3 D4 1 -0.00306 0.04383 0.04803 0.05023 0.05444 D5 D6 D7 D8 D9 1 -0.12943 0.08027 0.06375 -0.13345 0.07625 D10 D11 D12 D13 D14 1 0.05973 0.00000 -0.01327 -0.19283 0.19283 D15 D16 D17 D18 D19 1 0.17956 0.00000 0.01327 0.00000 -0.17956 D20 D21 D22 D23 D24 1 0.12943 0.13345 -0.06375 -0.05973 -0.08027 D25 D26 D27 D28 D29 1 -0.07625 -0.05023 -0.04383 -0.05444 -0.04803 D30 D31 D32 D33 D34 1 0.23679 0.24100 0.00000 0.24967 0.16788 D35 D36 D37 D38 D39 1 -0.16788 0.08179 0.00000 -0.24967 0.00000 D40 D41 D42 1 -0.08179 -0.23679 -0.24100 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01478 0.00330 -0.00257 -0.00133 2 R2 0.00055 -0.00038 -0.00121 0.00159 3 R3 0.00015 0.00040 0.00000 0.00332 4 R4 -0.04686 -0.00345 0.00000 0.00448 5 R5 -0.00102 -0.00850 -0.00008 0.00632 6 R6 0.70817 0.30979 0.00000 0.00769 7 R7 -0.00344 -0.00030 0.00000 0.01060 8 R8 -0.00276 0.00046 0.00000 0.01328 9 R9 -0.04686 -0.00345 0.00045 0.01435 10 R10 -0.00276 0.00046 0.00000 0.01762 11 R11 -0.00344 -0.00030 -0.00086 0.01809 12 R12 -0.01478 0.00330 0.00000 0.02353 13 R13 -0.00102 -0.00850 0.00058 0.02472 14 R14 0.00015 0.00040 0.00008 0.02622 15 R15 0.00055 -0.00038 -0.00057 0.03485 16 R16 -0.46293 0.38949 0.00107 0.06131 17 A1 0.03742 0.00069 0.00000 0.06581 18 A2 -0.04157 -0.00394 -0.00093 0.14273 19 A3 0.00403 0.00336 0.00000 0.15629 20 A4 0.03852 -0.00789 0.00033 0.15719 21 A5 -0.02544 -0.00298 0.00000 0.15820 22 A6 -0.01356 0.01095 0.00000 0.15940 23 A7 -0.12433 0.01738 0.00053 0.15993 24 A8 -0.08077 -0.00141 0.00000 0.15995 25 A9 0.11443 -0.00406 0.00030 0.16275 26 A10 0.03415 -0.05587 0.00000 0.18905 27 A11 0.01199 0.16447 0.00000 0.20103 28 A12 -0.03359 0.00549 0.00034 0.20566 29 A13 -0.12433 0.01738 0.00001 0.34280 30 A14 0.01199 0.16447 -0.00001 0.34431 31 A15 0.03415 -0.05587 0.00000 0.34435 32 A16 0.11443 -0.00406 0.00000 0.34435 33 A17 -0.08077 -0.00141 0.00000 0.34440 34 A18 -0.03359 0.00549 0.00000 0.34440 35 A19 0.03852 -0.00789 0.00023 0.34477 36 A20 -0.01356 0.01095 0.00000 0.34599 37 A21 -0.02544 -0.00298 -0.00043 0.34653 38 A22 -0.04157 -0.00394 -0.00032 0.38580 39 A23 0.03742 0.00069 0.00036 0.44707 40 A24 0.00403 0.00336 -0.00029 0.48685 41 A25 0.12614 -0.01246 0.00000 0.49094 42 A26 -0.09349 -0.00306 0.00000 0.49094 43 A27 0.08982 0.00585 0.000001000.00000 44 A28 0.12614 -0.01246 0.000001000.00000 45 A29 0.08982 0.00585 0.000001000.00000 46 A30 -0.09349 -0.00306 0.000001000.00000 47 D1 0.03425 0.04383 0.000001000.00000 48 D2 0.01111 0.04803 0.000001000.00000 49 D3 0.02687 0.05023 0.000001000.00000 50 D4 0.00372 0.05444 0.000001000.00000 51 D5 -0.01955 -0.12943 0.000001000.00000 52 D6 0.02772 0.08027 0.000001000.00000 53 D7 -0.02095 0.06375 0.000001000.00000 54 D8 0.00371 -0.13345 0.000001000.00000 55 D9 0.05098 0.07625 0.000001000.00000 56 D10 0.00231 0.05973 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04302 -0.01327 0.000001000.00000 59 D13 -0.03787 -0.19283 0.000001000.00000 60 D14 0.03787 0.19283 0.000001000.00000 61 D15 -0.00515 0.17956 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04302 0.01327 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00515 -0.17956 0.000001000.00000 66 D20 0.01955 0.12943 0.000001000.00000 67 D21 -0.00371 0.13345 0.000001000.00000 68 D22 0.02095 -0.06375 0.000001000.00000 69 D23 -0.00231 -0.05973 0.000001000.00000 70 D24 -0.02772 -0.08027 0.000001000.00000 71 D25 -0.05098 -0.07625 0.000001000.00000 72 D26 -0.02687 -0.05023 0.000001000.00000 73 D27 -0.03425 -0.04383 0.000001000.00000 74 D28 -0.00372 -0.05444 0.000001000.00000 75 D29 -0.01111 -0.04803 0.000001000.00000 76 D30 0.13968 0.23679 0.000001000.00000 77 D31 0.11653 0.24100 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10354 0.24967 0.000001000.00000 80 D34 0.10297 0.16788 0.000001000.00000 81 D35 -0.10297 -0.16788 0.000001000.00000 82 D36 0.00057 0.08179 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10354 -0.24967 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00057 -0.08179 0.000001000.00000 87 D41 -0.13968 -0.23679 0.000001000.00000 88 D42 -0.11653 -0.24100 0.000001000.00000 RFO step: Lambda0=1.993610622D-03 Lambda=-7.36174919D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.02798371 RMS(Int)= 0.00244139 Iteration 2 RMS(Cart)= 0.00163372 RMS(Int)= 0.00059541 Iteration 3 RMS(Cart)= 0.00001614 RMS(Int)= 0.00059520 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58630 0.00011 0.00000 -0.00070 -0.00011 2.58619 R2 2.02416 0.00001 0.00000 0.00000 0.00000 2.02416 R3 2.02785 -0.00015 0.00000 -0.00016 -0.00016 2.02769 R4 2.60620 -0.00027 0.00000 -0.00036 -0.00005 2.60615 R5 2.03316 -0.00034 0.00000 -0.00086 -0.00086 2.03230 R6 8.81916 -0.00196 0.00000 -0.03554 -0.03518 8.78398 R7 2.02254 0.00000 0.00000 -0.00036 -0.00036 2.02218 R8 2.02714 0.00002 0.00000 0.00006 0.00006 2.02719 R9 2.60620 -0.00027 0.00000 -0.00036 -0.00005 2.60615 R10 2.02714 0.00002 0.00000 0.00006 0.00006 2.02719 R11 2.02254 0.00000 0.00000 -0.00036 -0.00036 2.02218 R12 2.58630 0.00011 0.00000 -0.00070 -0.00011 2.58619 R13 2.03316 -0.00034 0.00000 -0.00086 -0.00086 2.03230 R14 2.02785 -0.00015 0.00000 -0.00016 -0.00016 2.02769 R15 2.02416 0.00001 0.00000 0.00000 0.00000 2.02416 R16 12.26972 -0.00214 0.00000 0.07145 0.07082 12.34053 A1 2.11515 0.00027 0.00000 0.00036 0.00007 2.11521 A2 2.12303 -0.00043 0.00000 -0.00032 0.00004 2.12307 A3 2.04485 0.00016 0.00000 -0.00002 -0.00011 2.04474 A4 2.19285 0.00020 0.00000 0.00023 -0.00041 2.19244 A5 2.04686 -0.00024 0.00000 -0.00098 -0.00065 2.04621 A6 2.04320 0.00005 0.00000 0.00080 0.00111 2.04432 A7 1.02610 -0.00007 0.00000 0.01205 0.01201 1.03811 A8 2.11968 0.00021 0.00000 0.00101 0.00139 2.12106 A9 2.10852 0.00011 0.00000 0.00013 -0.00201 2.10651 A10 1.11357 0.00034 0.00000 -0.01971 -0.01832 1.09526 A11 2.95304 -0.00015 0.00000 0.03875 0.03804 2.99109 A12 2.05499 -0.00032 0.00000 -0.00114 0.00062 2.05561 A13 1.02610 -0.00007 0.00000 0.01205 0.01201 1.03811 A14 2.95304 -0.00015 0.00000 0.03875 0.03804 2.99109 A15 1.11357 0.00034 0.00000 -0.01971 -0.01832 1.09526 A16 2.10852 0.00011 0.00000 0.00013 -0.00201 2.10651 A17 2.11968 0.00021 0.00000 0.00101 0.00139 2.12106 A18 2.05499 -0.00032 0.00000 -0.00114 0.00062 2.05561 A19 2.19285 0.00020 0.00000 0.00023 -0.00041 2.19244 A20 2.04320 0.00005 0.00000 0.00080 0.00111 2.04432 A21 2.04686 -0.00024 0.00000 -0.00098 -0.00065 2.04621 A22 2.12303 -0.00043 0.00000 -0.00032 0.00004 2.12307 A23 2.11515 0.00027 0.00000 0.00036 0.00007 2.11521 A24 2.04485 0.00016 0.00000 -0.00002 -0.00011 2.04474 A25 0.33218 0.00010 0.00000 -0.01356 -0.01319 0.31899 A26 1.79491 0.00020 0.00000 0.00796 0.00810 1.80302 A27 2.43946 -0.00038 0.00000 -0.00536 -0.00585 2.43360 A28 0.33218 0.00010 0.00000 -0.01356 -0.01319 0.31899 A29 2.43946 -0.00038 0.00000 -0.00536 -0.00585 2.43360 A30 1.79491 0.00020 0.00000 0.00796 0.00810 1.80302 D1 3.12722 -0.00002 0.00000 0.00309 0.00333 3.13054 D2 -0.04002 0.00005 0.00000 0.00561 0.00604 -0.03398 D3 -0.03431 0.00003 0.00000 0.00385 0.00353 -0.03078 D4 3.08163 0.00011 0.00000 0.00637 0.00624 3.08787 D5 -2.98181 0.00027 0.00000 -0.04205 -0.04109 -3.02290 D6 3.07970 -0.00013 0.00000 0.00786 0.00804 3.08774 D7 -0.06018 0.00008 0.00000 0.00353 0.00397 -0.05620 D8 0.18538 0.00020 0.00000 -0.04454 -0.04378 0.14160 D9 -0.03629 -0.00020 0.00000 0.00537 0.00535 -0.03094 D10 3.10702 0.00001 0.00000 0.00104 0.00129 3.10831 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.55079 0.00032 0.00000 0.04430 0.04467 -1.50612 D13 0.21059 0.00032 0.00000 -0.04540 -0.04523 0.16536 D14 -0.21059 -0.00032 0.00000 0.04540 0.04523 -0.16536 D15 1.38021 -0.00001 0.00000 0.08970 0.08990 1.47011 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.55079 -0.00032 0.00000 -0.04430 -0.04467 1.50612 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.38021 0.00001 0.00000 -0.08970 -0.08990 -1.47011 D20 2.98181 -0.00027 0.00000 0.04205 0.04109 3.02290 D21 -0.18538 -0.00020 0.00000 0.04454 0.04378 -0.14160 D22 0.06018 -0.00008 0.00000 -0.00353 -0.00397 0.05620 D23 -3.10702 -0.00001 0.00000 -0.00104 -0.00129 -3.10831 D24 -3.07970 0.00013 0.00000 -0.00786 -0.00804 -3.08774 D25 0.03629 0.00020 0.00000 -0.00537 -0.00535 0.03094 D26 0.03431 -0.00003 0.00000 -0.00385 -0.00353 0.03078 D27 -3.12722 0.00002 0.00000 -0.00309 -0.00333 -3.13054 D28 -3.08163 -0.00011 0.00000 -0.00637 -0.00624 -3.08787 D29 0.04002 -0.00005 0.00000 -0.00561 -0.00604 0.03398 D30 2.83697 -0.00041 0.00000 0.07049 0.07098 2.90795 D31 -0.33027 -0.00033 0.00000 0.07301 0.07369 -0.25658 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.78189 -0.00053 0.00000 0.09275 0.09279 2.87469 D34 -0.25382 -0.00031 0.00000 0.05812 0.05853 -0.19529 D35 0.25382 0.00031 0.00000 -0.05812 -0.05853 0.19529 D36 -0.10588 -0.00022 0.00000 0.03462 0.03426 -0.07162 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.78189 0.00053 0.00000 -0.09275 -0.09279 -2.87469 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.10588 0.00022 0.00000 -0.03462 -0.03426 0.07162 D41 -2.83697 0.00041 0.00000 -0.07049 -0.07098 -2.90795 D42 0.33027 0.00033 0.00000 -0.07301 -0.07369 0.25658 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.080945 0.001800 NO RMS Displacement 0.029454 0.001200 NO Predicted change in Energy= 3.889286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213001 0.389297 -0.261084 2 6 0 0.762612 0.384319 0.992245 3 6 0 1.515926 1.399811 1.542929 4 6 0 1.029012 -2.651840 3.768587 5 6 0 1.782326 -1.636347 4.319271 6 6 0 2.331937 -1.641325 5.572600 7 1 0 -0.353419 -0.445215 -0.621778 8 1 0 0.574772 -0.476663 1.608692 9 1 0 1.970167 -0.775366 3.702824 10 1 0 2.230560 -2.484540 6.228385 11 1 0 2.898358 -0.806814 5.933293 12 1 0 0.314378 1.232512 -0.916869 13 1 0 1.874308 1.347835 2.549881 14 1 0 1.763520 2.271312 0.968503 15 1 0 0.781419 -3.523340 4.343012 16 1 0 0.670631 -2.599864 2.761635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368550 0.000000 3 C 2.444016 1.379115 0.000000 4 C 5.113965 4.122779 4.648281 0.000000 5 C 5.248397 4.023930 4.122779 1.379115 0.000000 6 C 6.530328 5.248397 5.113965 2.444016 1.368550 7 H 1.071141 2.130427 3.403605 5.104470 5.513091 8 H 2.092087 1.075444 2.100298 3.098851 3.185953 9 H 4.489614 3.185953 3.098851 2.100298 1.075444 10 H 7.378530 6.148365 6.128001 2.742684 2.136600 11 H 6.856540 5.513091 5.104470 3.403605 2.130427 12 H 1.073006 2.136600 2.742684 6.128001 6.148365 13 H 3.402978 2.142536 1.070090 4.265814 3.470526 14 H 2.730929 2.136146 1.072744 5.711163 5.147601 15 H 6.068734 5.147601 5.711163 1.072744 2.136146 16 H 4.275668 3.470526 4.265814 1.070090 2.142536 6 7 8 9 10 6 C 0.000000 7 H 6.856540 0.000000 8 H 4.489614 2.416096 0.000000 9 H 2.092087 4.920389 2.534115 0.000000 10 H 1.073006 7.600035 5.302337 3.060644 0.000000 11 H 1.071141 7.326238 4.920389 2.416096 1.829699 12 H 7.378530 1.829699 3.060644 5.302337 8.279064 13 H 4.275668 4.270505 2.429697 2.417943 5.324041 14 H 6.068734 3.793408 3.061752 4.098958 7.106519 15 H 2.730929 5.950786 4.098958 3.061752 2.594946 16 H 3.402978 4.139888 2.417943 2.429697 3.803293 11 12 13 14 15 11 H 0.000000 12 H 7.600035 0.000000 13 H 4.139888 3.803293 0.000000 14 H 5.950786 2.594946 1.834622 0.000000 15 H 3.793408 7.106519 5.304534 6.777154 0.000000 16 H 4.270505 5.324041 4.132555 5.304534 1.834622 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059468 1.015311 -2.916842 2 6 0 -0.509857 1.010333 -1.663513 3 6 0 0.243457 2.025825 -1.112829 4 6 0 -0.243457 -2.025825 1.112829 5 6 0 0.509857 -1.010333 1.663513 6 6 0 1.059468 -1.015311 2.916842 7 1 0 -1.625889 0.180799 -3.277535 8 1 0 -0.697698 0.149352 -1.047066 9 1 0 0.697698 -0.149352 1.047066 10 1 0 0.958091 -1.858526 3.572627 11 1 0 1.625889 -0.180799 3.277535 12 1 0 -0.958091 1.858526 -3.572627 13 1 0 0.601839 1.973850 -0.105877 14 1 0 0.491051 2.897326 -1.687255 15 1 0 -0.491051 -2.897326 1.687255 16 1 0 -0.601839 -1.973850 0.105877 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4420649 1.0086678 0.8728714 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.3018620462 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458040420 A.U. after 11 cycles Convg = 0.3112D-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 0.000544698 -0.001186449 0.001500534 2 6 -0.001684573 0.000968211 0.001213053 3 6 -0.000581549 -0.002989285 -0.000727546 4 6 0.000581549 0.002989285 0.000727546 5 6 0.001684573 -0.000968211 -0.001213053 6 6 -0.000544698 0.001186449 -0.001500534 7 1 -0.000041505 0.000079492 -0.000118045 8 1 -0.000094161 0.000217486 -0.000182503 9 1 0.000094161 -0.000217486 0.000182503 10 1 -0.000794641 0.000140020 -0.000071683 11 1 0.000041505 -0.000079492 0.000118045 12 1 0.000794641 -0.000140020 0.000071683 13 1 -0.000106314 0.000510846 0.000069261 14 1 0.000525636 0.000499161 0.000964940 15 1 -0.000525636 -0.000499161 -0.000964940 16 1 0.000106314 -0.000510846 -0.000069261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989285 RMS 0.000946645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002043958 RMS 0.000348178 Search for a saddle point. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 56 57 58 Eigenvalues --- -0.00120 0.00136 0.00312 0.00412 0.00615 Eigenvalues --- 0.00755 0.01024 0.01308 0.01428 0.01743 Eigenvalues --- 0.01836 0.02353 0.02486 0.02597 0.03489 Eigenvalues --- 0.06048 0.06549 0.14336 0.15757 0.15779 Eigenvalues --- 0.15910 0.15968 0.15996 0.16001 0.16336 Eigenvalues --- 0.19356 0.20426 0.20876 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38586 0.44641 0.48719 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00330 -0.00033 0.00072 -0.00321 -0.00839 R6 R7 R8 R9 R10 1 0.26707 -0.00040 0.00044 -0.00321 0.00044 R11 R12 R13 R14 R15 1 -0.00040 0.00330 -0.00839 0.00072 -0.00033 R16 A1 A2 A3 A4 1 0.32268 0.00047 -0.00363 0.00331 -0.00882 A5 A6 A7 A8 A9 1 -0.00277 0.01171 0.01335 -0.00153 -0.00659 A10 A11 A12 A13 A14 1 -0.04444 0.16526 0.00809 0.01335 0.16526 A15 A16 A17 A18 A19 1 -0.04444 -0.00659 -0.00153 0.00809 -0.00882 A20 A21 A22 A23 A24 1 0.01171 -0.00277 -0.00363 0.00047 0.00331 A25 A26 A27 A28 A29 1 -0.00965 -0.00265 0.00339 -0.00965 0.00339 A30 D1 D2 D3 D4 1 -0.00265 0.04110 0.04761 0.05059 0.05710 D5 D6 D7 D8 D9 1 -0.12914 0.08076 0.06430 -0.13547 0.07443 D10 D11 D12 D13 D14 1 0.05796 0.00000 0.01671 -0.19702 0.19702 D15 D16 D17 D18 D19 1 0.21373 0.00000 -0.01671 0.00000 -0.21373 D20 D21 D22 D23 D24 1 0.12914 0.13547 -0.06430 -0.05796 -0.08076 D25 D26 D27 D28 D29 1 -0.07443 -0.05059 -0.04110 -0.05710 -0.04761 D30 D31 D32 D33 D34 1 0.24787 0.25438 0.00000 0.26056 0.18089 D35 D36 D37 D38 D39 1 -0.18089 0.07967 0.00000 -0.26056 0.00000 D40 D41 D42 1 -0.07967 -0.24787 -0.25438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02087 0.00330 -0.00204 -0.00120 2 R2 0.00063 -0.00033 -0.00129 0.00136 3 R3 0.00021 0.00072 0.00000 0.00312 4 R4 -0.04642 -0.00321 0.00000 0.00412 5 R5 -0.00101 -0.00839 -0.00007 0.00615 6 R6 0.70540 0.26707 0.00000 0.00755 7 R7 -0.00341 -0.00040 0.00000 0.01024 8 R8 -0.00272 0.00044 0.00000 0.01308 9 R9 -0.04642 -0.00321 0.00033 0.01428 10 R10 -0.00272 0.00044 0.00000 0.01743 11 R11 -0.00341 -0.00040 -0.00096 0.01836 12 R12 -0.02087 0.00330 0.00000 0.02353 13 R13 -0.00101 -0.00839 0.00066 0.02486 14 R14 0.00021 0.00072 -0.00001 0.02597 15 R15 0.00063 -0.00033 -0.00058 0.03489 16 R16 -0.46810 0.32268 0.00116 0.06048 17 A1 0.03617 0.00047 0.00000 0.06549 18 A2 -0.04107 -0.00363 -0.00092 0.14336 19 A3 0.00488 0.00331 0.00031 0.15757 20 A4 0.03412 -0.00882 0.00000 0.15779 21 A5 -0.02329 -0.00277 0.00000 0.15910 22 A6 -0.01132 0.01171 0.00000 0.15968 23 A7 -0.12580 0.01335 0.00000 0.15996 24 A8 -0.08133 -0.00153 0.00042 0.16001 25 A9 0.11823 -0.00659 0.00041 0.16336 26 A10 0.03690 -0.04444 0.00000 0.19356 27 A11 0.01825 0.16526 0.00000 0.20426 28 A12 -0.03698 0.00809 0.00020 0.20876 29 A13 -0.12580 0.01335 0.00001 0.34280 30 A14 0.01825 0.16526 -0.00002 0.34431 31 A15 0.03690 -0.04444 0.00000 0.34435 32 A16 0.11823 -0.00659 0.00000 0.34435 33 A17 -0.08133 -0.00153 0.00000 0.34440 34 A18 -0.03698 0.00809 0.00000 0.34440 35 A19 0.03412 -0.00882 0.00018 0.34477 36 A20 -0.01132 0.01171 0.00000 0.34599 37 A21 -0.02329 -0.00277 -0.00035 0.34652 38 A22 -0.04107 -0.00363 -0.00023 0.38586 39 A23 0.03617 0.00047 0.00026 0.44641 40 A24 0.00488 0.00331 -0.00030 0.48719 41 A25 0.12499 -0.00965 0.00000 0.49094 42 A26 -0.09292 -0.00265 0.00000 0.49094 43 A27 0.08846 0.00339 0.000001000.00000 44 A28 0.12499 -0.00965 0.000001000.00000 45 A29 0.08846 0.00339 0.000001000.00000 46 A30 -0.09292 -0.00265 0.000001000.00000 47 D1 0.03351 0.04110 0.000001000.00000 48 D2 0.00685 0.04761 0.000001000.00000 49 D3 0.03244 0.05059 0.000001000.00000 50 D4 0.00578 0.05710 0.000001000.00000 51 D5 -0.02954 -0.12914 0.000001000.00000 52 D6 0.01973 0.08076 0.000001000.00000 53 D7 -0.02115 0.06430 0.000001000.00000 54 D8 -0.00277 -0.13547 0.000001000.00000 55 D9 0.04650 0.07443 0.000001000.00000 56 D10 0.00563 0.05796 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04066 0.01671 0.000001000.00000 59 D13 -0.04203 -0.19702 0.000001000.00000 60 D14 0.04203 0.19702 0.000001000.00000 61 D15 0.00136 0.21373 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.04066 -0.01671 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00136 -0.21373 0.000001000.00000 66 D20 0.02954 0.12914 0.000001000.00000 67 D21 0.00277 0.13547 0.000001000.00000 68 D22 0.02115 -0.06430 0.000001000.00000 69 D23 -0.00563 -0.05796 0.000001000.00000 70 D24 -0.01973 -0.08076 0.000001000.00000 71 D25 -0.04650 -0.07443 0.000001000.00000 72 D26 -0.03244 -0.05059 0.000001000.00000 73 D27 -0.03351 -0.04110 0.000001000.00000 74 D28 -0.00578 -0.05710 0.000001000.00000 75 D29 -0.00685 -0.04761 0.000001000.00000 76 D30 0.13853 0.24787 0.000001000.00000 77 D31 0.11188 0.25438 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10586 0.26056 0.000001000.00000 80 D34 0.10047 0.18089 0.000001000.00000 81 D35 -0.10047 -0.18089 0.000001000.00000 82 D36 0.00540 0.07967 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10586 -0.26056 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00540 -0.07967 0.000001000.00000 87 D41 -0.13853 -0.24787 0.000001000.00000 88 D42 -0.11188 -0.25438 0.000001000.00000 RFO step: Lambda0=1.526825452D-03 Lambda=-8.58077305D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02444956 RMS(Int)= 0.00301790 Iteration 2 RMS(Cart)= 0.00211946 RMS(Int)= 0.00059087 Iteration 3 RMS(Cart)= 0.00002927 RMS(Int)= 0.00058977 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58619 0.00007 0.00000 -0.00092 -0.00026 2.58593 R2 2.02416 0.00000 0.00000 0.00003 0.00003 2.02419 R3 2.02769 -0.00008 0.00000 -0.00005 -0.00005 2.02763 R4 2.60615 -0.00026 0.00000 -0.00020 0.00009 2.60624 R5 2.03230 -0.00026 0.00000 -0.00053 -0.00053 2.03177 R6 8.78398 -0.00170 0.00000 -0.05968 -0.05925 8.72473 R7 2.02218 0.00000 0.00000 -0.00040 -0.00040 2.02177 R8 2.02719 0.00001 0.00000 0.00000 0.00000 2.02719 R9 2.60615 -0.00026 0.00000 -0.00020 0.00009 2.60624 R10 2.02719 0.00001 0.00000 0.00000 0.00000 2.02719 R11 2.02218 0.00000 0.00000 -0.00040 -0.00040 2.02177 R12 2.58619 0.00007 0.00000 -0.00092 -0.00026 2.58593 R13 2.03230 -0.00026 0.00000 -0.00053 -0.00053 2.03177 R14 2.02769 -0.00008 0.00000 -0.00005 -0.00005 2.02763 R15 2.02416 0.00000 0.00000 0.00003 0.00003 2.02419 R16 12.34053 -0.00204 0.00000 0.03557 0.03487 12.37540 A1 2.11521 0.00026 0.00000 0.00023 -0.00001 2.11521 A2 2.12307 -0.00041 0.00000 0.00011 0.00041 2.12348 A3 2.04474 0.00016 0.00000 -0.00030 -0.00037 2.04437 A4 2.19244 0.00013 0.00000 0.00018 -0.00037 2.19207 A5 2.04621 -0.00016 0.00000 -0.00072 -0.00044 2.04578 A6 2.04432 0.00003 0.00000 0.00061 0.00087 2.04519 A7 1.03811 -0.00009 0.00000 0.01005 0.00991 1.04801 A8 2.12106 0.00020 0.00000 0.00118 0.00161 2.12268 A9 2.10651 0.00013 0.00000 -0.00008 -0.00233 2.10418 A10 1.09526 0.00034 0.00000 -0.01507 -0.01367 1.08158 A11 2.99109 -0.00004 0.00000 0.03458 0.03389 3.02498 A12 2.05561 -0.00033 0.00000 -0.00110 0.00071 2.05631 A13 1.03811 -0.00009 0.00000 0.01005 0.00991 1.04801 A14 2.99109 -0.00004 0.00000 0.03458 0.03389 3.02498 A15 1.09526 0.00034 0.00000 -0.01507 -0.01367 1.08158 A16 2.10651 0.00013 0.00000 -0.00008 -0.00233 2.10418 A17 2.12106 0.00020 0.00000 0.00118 0.00161 2.12268 A18 2.05561 -0.00033 0.00000 -0.00110 0.00071 2.05631 A19 2.19244 0.00013 0.00000 0.00018 -0.00037 2.19207 A20 2.04432 0.00003 0.00000 0.00061 0.00087 2.04519 A21 2.04621 -0.00016 0.00000 -0.00072 -0.00044 2.04578 A22 2.12307 -0.00041 0.00000 0.00011 0.00041 2.12348 A23 2.11521 0.00026 0.00000 0.00023 -0.00001 2.11521 A24 2.04474 0.00016 0.00000 -0.00030 -0.00037 2.04437 A25 0.31899 0.00008 0.00000 -0.01232 -0.01195 0.30704 A26 1.80302 0.00020 0.00000 0.00816 0.00831 1.81132 A27 2.43360 -0.00037 0.00000 -0.00635 -0.00675 2.42686 A28 0.31899 0.00008 0.00000 -0.01232 -0.01195 0.30704 A29 2.43360 -0.00037 0.00000 -0.00635 -0.00675 2.42686 A30 1.80302 0.00020 0.00000 0.00816 0.00831 1.81132 D1 3.13054 -0.00002 0.00000 -0.00067 -0.00045 3.13009 D2 -0.03398 0.00004 0.00000 0.00295 0.00334 -0.03065 D3 -0.03078 0.00008 0.00000 0.00208 0.00175 -0.02904 D4 3.08787 0.00013 0.00000 0.00569 0.00554 3.09341 D5 -3.02290 0.00021 0.00000 -0.03786 -0.03701 -3.05991 D6 3.08774 -0.00012 0.00000 0.00668 0.00688 3.09462 D7 -0.05620 0.00014 0.00000 0.00312 0.00341 -0.05279 D8 0.14160 0.00016 0.00000 -0.04146 -0.04078 0.10082 D9 -0.03094 -0.00017 0.00000 0.00308 0.00310 -0.02783 D10 3.10831 0.00009 0.00000 -0.00048 -0.00037 3.10794 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.50612 0.00028 0.00000 0.05979 0.06013 -1.44599 D13 0.16536 0.00027 0.00000 -0.04148 -0.04127 0.12409 D14 -0.16536 -0.00027 0.00000 0.04148 0.04127 -0.12409 D15 1.47011 0.00001 0.00000 0.10127 0.10140 1.57152 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.50612 -0.00028 0.00000 -0.05979 -0.06013 1.44599 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.47011 -0.00001 0.00000 -0.10127 -0.10140 -1.57152 D20 3.02290 -0.00021 0.00000 0.03786 0.03701 3.05991 D21 -0.14160 -0.00016 0.00000 0.04146 0.04078 -0.10082 D22 0.05620 -0.00014 0.00000 -0.00312 -0.00341 0.05279 D23 -3.10831 -0.00009 0.00000 0.00048 0.00037 -3.10794 D24 -3.08774 0.00012 0.00000 -0.00668 -0.00688 -3.09462 D25 0.03094 0.00017 0.00000 -0.00308 -0.00310 0.02783 D26 0.03078 -0.00008 0.00000 -0.00208 -0.00175 0.02904 D27 -3.13054 0.00002 0.00000 0.00067 0.00045 -3.13009 D28 -3.08787 -0.00013 0.00000 -0.00569 -0.00554 -3.09341 D29 0.03398 -0.00004 0.00000 -0.00295 -0.00334 0.03065 D30 2.90795 -0.00033 0.00000 0.06758 0.06799 2.97594 D31 -0.25658 -0.00028 0.00000 0.07120 0.07178 -0.18480 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.87469 -0.00050 0.00000 0.08912 0.08912 2.96380 D34 -0.19529 -0.00026 0.00000 0.05929 0.05964 -0.13565 D35 0.19529 0.00026 0.00000 -0.05929 -0.05964 0.13565 D36 -0.07162 -0.00024 0.00000 0.02983 0.02948 -0.04214 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.87469 0.00050 0.00000 -0.08912 -0.08912 -2.96380 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.07162 0.00024 0.00000 -0.02983 -0.02948 0.04214 D41 -2.90795 0.00033 0.00000 -0.06758 -0.06799 -2.97594 D42 0.25658 0.00028 0.00000 -0.07120 -0.07178 0.18480 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.072190 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy= 2.053988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208109 0.393059 -0.268325 2 6 0 0.773688 0.367174 0.977471 3 6 0 1.520744 1.380225 1.541142 4 6 0 1.024195 -2.632253 3.770374 5 6 0 1.771251 -1.619203 4.334045 6 6 0 2.336830 -1.645088 5.579840 7 1 0 -0.351689 -0.440729 -0.640876 8 1 0 0.607696 -0.511335 1.574670 9 1 0 1.937243 -0.740693 3.736846 10 1 0 2.253679 -2.503283 6.218486 11 1 0 2.896628 -0.811299 5.952392 12 1 0 0.291260 1.251255 -0.906970 13 1 0 1.898693 1.309634 2.539545 14 1 0 1.745549 2.267917 0.982354 15 1 0 0.799390 -3.519945 4.329162 16 1 0 0.646246 -2.561662 2.771971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368414 0.000000 3 C 2.443701 1.379162 0.000000 4 C 5.111712 4.106047 4.616927 0.000000 5 C 5.260648 4.025843 4.106047 1.379162 0.000000 6 C 6.548781 5.260648 5.111712 2.443701 1.368414 7 H 1.071155 2.130312 3.403393 5.114192 5.535839 8 H 2.091465 1.075165 2.100662 3.081052 3.193021 9 H 4.507404 3.193021 3.081052 2.100662 1.075165 10 H 7.392690 6.156147 6.123428 2.742539 2.136692 11 H 6.883017 5.535839 5.114192 3.403393 2.130312 12 H 1.072978 2.136692 2.742539 6.123428 6.156147 13 H 3.403280 2.143348 1.069877 4.221156 3.437231 14 H 2.728188 2.134797 1.072743 5.683755 5.132659 15 H 6.066143 5.132659 5.683755 1.072743 2.134797 16 H 4.262129 3.437231 4.221156 1.069877 2.143348 6 7 8 9 10 6 C 0.000000 7 H 6.883017 0.000000 8 H 4.507404 2.415377 0.000000 9 H 2.091465 4.949105 2.548590 0.000000 10 H 1.072978 7.621871 5.314334 3.060293 0.000000 11 H 1.071155 7.359352 4.949105 2.415377 1.829480 12 H 7.392690 1.829480 3.060293 5.314334 8.289739 13 H 4.262129 4.271191 2.431787 2.374628 5.310269 14 H 6.066143 3.790784 3.061011 4.083590 7.102086 15 H 2.728188 5.958845 4.083590 3.061011 2.591931 16 H 3.403280 4.140261 2.374628 2.431787 3.803382 11 12 13 14 15 11 H 0.000000 12 H 7.621871 0.000000 13 H 4.140261 3.803382 0.000000 14 H 5.958845 2.591931 1.834830 0.000000 15 H 3.790784 7.102086 5.266501 6.752457 0.000000 16 H 4.271191 5.310269 4.075486 5.266501 1.834830 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064360 1.019074 -2.924083 2 6 0 -0.498781 0.993189 -1.678287 3 6 0 0.248274 2.006239 -1.114616 4 6 0 -0.248274 -2.006239 1.114616 5 6 0 0.498781 -0.993189 1.678287 6 6 0 1.064360 -1.019074 2.924083 7 1 0 -1.624159 0.185285 -3.296634 8 1 0 -0.664774 0.114679 -1.081088 9 1 0 0.664774 -0.114679 1.081088 10 1 0 0.981209 -1.877269 3.562728 11 1 0 1.624159 -0.185285 3.296634 12 1 0 -0.981209 1.877269 -3.562728 13 1 0 0.626224 1.935648 -0.116213 14 1 0 0.473080 2.893931 -1.673404 15 1 0 -0.473080 -2.893931 1.673404 16 1 0 -0.626224 -1.935648 0.116213 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5286054 1.0072966 0.8730427 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.3997185488 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457842428 A.U. after 11 cycles Convg = 0.2742D-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 0.000421363 -0.001201506 0.001427285 2 6 -0.001378827 0.000784158 0.001140185 3 6 -0.000694956 -0.002833039 -0.001135692 4 6 0.000694956 0.002833039 0.001135692 5 6 0.001378827 -0.000784158 -0.001140185 6 6 -0.000421363 0.001201506 -0.001427285 7 1 -0.000081975 0.000098033 -0.000079864 8 1 -0.000087565 0.000276005 -0.000195830 9 1 0.000087565 -0.000276005 0.000195830 10 1 -0.000841590 0.000098980 -0.000067833 11 1 0.000081975 -0.000098033 0.000079864 12 1 0.000841590 -0.000098980 0.000067833 13 1 -0.000040800 0.000476152 0.000043935 14 1 0.000487500 0.000666390 0.001185939 15 1 -0.000487500 -0.000666390 -0.001185939 16 1 0.000040800 -0.000476152 -0.000043935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833039 RMS 0.000923294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001963717 RMS 0.000324358 Search for a saddle point. Step number 59 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 57 58 59 Eigenvalues --- -0.00118 0.00138 0.00286 0.00394 0.00606 Eigenvalues --- 0.00750 0.01001 0.01293 0.01419 0.01729 Eigenvalues --- 0.01869 0.02353 0.02505 0.02581 0.03495 Eigenvalues --- 0.06037 0.06590 0.14378 0.15779 0.15878 Eigenvalues --- 0.15963 0.15986 0.15997 0.16006 0.16384 Eigenvalues --- 0.19602 0.20787 0.21137 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38591 0.44559 0.48745 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00391 -0.00040 0.00058 -0.00330 -0.00958 R6 R7 R8 R9 R10 1 0.25942 -0.00048 0.00066 -0.00330 0.00066 R11 R12 R13 R14 R15 1 -0.00048 0.00391 -0.00958 0.00058 -0.00040 R16 A1 A2 A3 A4 1 0.24746 0.00092 -0.00534 0.00453 -0.00984 A5 A6 A7 A8 A9 1 -0.00319 0.01310 0.00421 -0.00244 -0.00930 A10 A11 A12 A13 A14 1 -0.02938 0.16412 0.01164 0.00421 0.16412 A15 A16 A17 A18 A19 1 -0.02938 -0.00930 -0.00244 0.01164 -0.00984 A20 A21 A22 A23 A24 1 0.01310 -0.00319 -0.00534 0.00092 0.00453 A25 A26 A27 A28 A29 1 -0.00219 -0.00535 0.00317 -0.00219 0.00317 A30 D1 D2 D3 D4 1 -0.00535 0.04983 0.05518 0.05687 0.06223 D5 D6 D7 D8 D9 1 -0.12697 0.08554 0.06392 -0.13217 0.08034 D10 D11 D12 D13 D14 1 0.05873 0.00000 0.03624 -0.20275 0.20275 D15 D16 D17 D18 D19 1 0.23899 0.00000 -0.03624 0.00000 -0.23899 D20 D21 D22 D23 D24 1 0.12697 0.13217 -0.06392 -0.05873 -0.08554 D25 D26 D27 D28 D29 1 -0.08034 -0.05687 -0.04983 -0.06223 -0.05518 D30 D31 D32 D33 D34 1 0.25613 0.26148 0.00000 0.25920 0.18147 D35 D36 D37 D38 D39 1 -0.18147 0.07773 0.00000 -0.25920 0.00000 D40 D41 D42 1 -0.07773 -0.25613 -0.26148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02695 0.00391 -0.00156 -0.00118 2 R2 0.00071 -0.00040 -0.00120 0.00138 3 R3 0.00028 0.00058 0.00000 0.00286 4 R4 -0.04558 -0.00330 0.00000 0.00394 5 R5 -0.00098 -0.00958 -0.00003 0.00606 6 R6 0.70175 0.25942 0.00000 0.00750 7 R7 -0.00338 -0.00048 0.00000 0.01001 8 R8 -0.00267 0.00066 0.00000 0.01293 9 R9 -0.04558 -0.00330 0.00035 0.01419 10 R10 -0.00267 0.00066 0.00000 0.01729 11 R11 -0.00338 -0.00048 -0.00107 0.01869 12 R12 -0.02695 0.00391 0.00000 0.02353 13 R13 -0.00098 -0.00958 0.00076 0.02505 14 R14 0.00028 0.00058 -0.00020 0.02581 15 R15 0.00071 -0.00040 -0.00058 0.03495 16 R16 -0.47518 0.24746 0.00118 0.06037 17 A1 0.03421 0.00092 0.00000 0.06590 18 A2 -0.04004 -0.00534 -0.00096 0.14378 19 A3 0.00590 0.00453 0.00032 0.15779 20 A4 0.02783 -0.00984 0.00000 0.15878 21 A5 -0.02006 -0.00319 0.00000 0.15963 22 A6 -0.00824 0.01310 0.00000 0.15986 23 A7 -0.12749 0.00421 0.00000 0.15997 24 A8 -0.08107 -0.00244 0.00038 0.16006 25 A9 0.12053 -0.00930 -0.00045 0.16384 26 A10 0.04061 -0.02938 0.00000 0.19602 27 A11 0.02514 0.16412 0.00000 0.20787 28 A12 -0.03961 0.01164 0.00009 0.21137 29 A13 -0.12749 0.00421 0.00000 0.34280 30 A14 0.02514 0.16412 -0.00002 0.34431 31 A15 0.04061 -0.02938 0.00000 0.34435 32 A16 0.12053 -0.00930 0.00000 0.34435 33 A17 -0.08107 -0.00244 0.00000 0.34440 34 A18 -0.03961 0.01164 0.00000 0.34440 35 A19 0.02783 -0.00984 0.00024 0.34477 36 A20 -0.00824 0.01310 0.00000 0.34599 37 A21 -0.02006 -0.00319 -0.00041 0.34652 38 A22 -0.04004 -0.00534 -0.00020 0.38591 39 A23 0.03421 0.00092 0.00021 0.44559 40 A24 0.00590 0.00453 -0.00030 0.48745 41 A25 0.12279 -0.00219 0.00000 0.49094 42 A26 -0.09177 -0.00535 0.00000 0.49094 43 A27 0.08621 0.00317 0.000001000.00000 44 A28 0.12279 -0.00219 0.000001000.00000 45 A29 0.08621 0.00317 0.000001000.00000 46 A30 -0.09177 -0.00535 0.000001000.00000 47 D1 0.03271 0.04983 0.000001000.00000 48 D2 0.00264 0.05518 0.000001000.00000 49 D3 0.03791 0.05687 0.000001000.00000 50 D4 0.00785 0.06223 0.000001000.00000 51 D5 -0.03928 -0.12697 0.000001000.00000 52 D6 0.01183 0.08554 0.000001000.00000 53 D7 -0.02051 0.06392 0.000001000.00000 54 D8 -0.00910 -0.13217 0.000001000.00000 55 D9 0.04201 0.08034 0.000001000.00000 56 D10 0.00966 0.05873 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03776 0.03624 0.000001000.00000 59 D13 -0.04575 -0.20275 0.000001000.00000 60 D14 0.04575 0.20275 0.000001000.00000 61 D15 0.00799 0.23899 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03776 -0.03624 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00799 -0.23899 0.000001000.00000 66 D20 0.03928 0.12697 0.000001000.00000 67 D21 0.00910 0.13217 0.000001000.00000 68 D22 0.02051 -0.06392 0.000001000.00000 69 D23 -0.00966 -0.05873 0.000001000.00000 70 D24 -0.01183 -0.08554 0.000001000.00000 71 D25 -0.04201 -0.08034 0.000001000.00000 72 D26 -0.03791 -0.05687 0.000001000.00000 73 D27 -0.03271 -0.04983 0.000001000.00000 74 D28 -0.00785 -0.06223 0.000001000.00000 75 D29 -0.00264 -0.05518 0.000001000.00000 76 D30 0.13738 0.25613 0.000001000.00000 77 D31 0.10731 0.26148 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10772 0.25920 0.000001000.00000 80 D34 0.09784 0.18147 0.000001000.00000 81 D35 -0.09784 -0.18147 0.000001000.00000 82 D36 0.00988 0.07773 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10772 -0.25920 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00988 -0.07773 0.000001000.00000 87 D41 -0.13738 -0.25613 0.000001000.00000 88 D42 -0.10731 -0.26148 0.000001000.00000 RFO step: Lambda0=1.075870350D-03 Lambda=-7.95658531D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.02108372 RMS(Int)= 0.00383051 Iteration 2 RMS(Cart)= 0.00283601 RMS(Int)= 0.00056904 Iteration 3 RMS(Cart)= 0.00005373 RMS(Int)= 0.00056209 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58593 0.00006 0.00000 -0.00081 -0.00013 2.58580 R2 2.02419 -0.00001 0.00000 -0.00001 -0.00001 2.02418 R3 2.02763 -0.00005 0.00000 -0.00015 -0.00015 2.02748 R4 2.60624 -0.00025 0.00000 -0.00028 -0.00002 2.60622 R5 2.03177 -0.00032 0.00000 -0.00099 -0.00099 2.03077 R6 8.72473 -0.00142 0.00000 -0.06237 -0.06192 8.66280 R7 2.02177 0.00000 0.00000 -0.00044 -0.00044 2.02134 R8 2.02719 0.00004 0.00000 0.00008 0.00008 2.02727 R9 2.60624 -0.00025 0.00000 -0.00028 -0.00002 2.60622 R10 2.02719 0.00004 0.00000 0.00008 0.00008 2.02727 R11 2.02177 0.00000 0.00000 -0.00044 -0.00044 2.02134 R12 2.58593 0.00006 0.00000 -0.00081 -0.00013 2.58580 R13 2.03177 -0.00032 0.00000 -0.00099 -0.00099 2.03077 R14 2.02763 -0.00005 0.00000 -0.00015 -0.00015 2.02748 R15 2.02419 -0.00001 0.00000 -0.00001 -0.00001 2.02418 R16 12.37540 -0.00196 0.00000 0.00358 0.00287 12.37827 A1 2.11521 0.00025 0.00000 0.00045 0.00030 2.11551 A2 2.12348 -0.00042 0.00000 -0.00064 -0.00044 2.12304 A3 2.04437 0.00018 0.00000 0.00021 0.00015 2.04452 A4 2.19207 0.00007 0.00000 0.00004 -0.00043 2.19164 A5 2.04578 -0.00012 0.00000 -0.00088 -0.00064 2.04514 A6 2.04519 0.00005 0.00000 0.00089 0.00111 2.04631 A7 1.04801 -0.00013 0.00000 0.00610 0.00588 1.05390 A8 2.12268 0.00018 0.00000 0.00086 0.00127 2.12395 A9 2.10418 0.00015 0.00000 0.00006 -0.00220 2.10198 A10 1.08158 0.00034 0.00000 -0.00991 -0.00848 1.07311 A11 3.02498 0.00004 0.00000 0.03250 0.03195 3.05692 A12 2.05631 -0.00033 0.00000 -0.00094 0.00089 2.05721 A13 1.04801 -0.00013 0.00000 0.00610 0.00588 1.05390 A14 3.02498 0.00004 0.00000 0.03250 0.03195 3.05692 A15 1.08158 0.00034 0.00000 -0.00991 -0.00848 1.07311 A16 2.10418 0.00015 0.00000 0.00006 -0.00220 2.10198 A17 2.12268 0.00018 0.00000 0.00086 0.00127 2.12395 A18 2.05631 -0.00033 0.00000 -0.00094 0.00089 2.05721 A19 2.19207 0.00007 0.00000 0.00004 -0.00043 2.19164 A20 2.04519 0.00005 0.00000 0.00089 0.00111 2.04631 A21 2.04578 -0.00012 0.00000 -0.00088 -0.00064 2.04514 A22 2.12348 -0.00042 0.00000 -0.00064 -0.00044 2.12304 A23 2.11521 0.00025 0.00000 0.00045 0.00030 2.11551 A24 2.04437 0.00018 0.00000 0.00021 0.00015 2.04452 A25 0.30704 0.00006 0.00000 -0.00927 -0.00890 0.29814 A26 1.81132 0.00020 0.00000 0.00702 0.00709 1.81842 A27 2.42686 -0.00038 0.00000 -0.00642 -0.00670 2.42016 A28 0.30704 0.00006 0.00000 -0.00927 -0.00890 0.29814 A29 2.42686 -0.00038 0.00000 -0.00642 -0.00670 2.42016 A30 1.81132 0.00020 0.00000 0.00702 0.00709 1.81842 D1 3.13009 0.00005 0.00000 0.00289 0.00305 3.13314 D2 -0.03065 0.00006 0.00000 0.00601 0.00628 -0.02437 D3 -0.02904 0.00014 0.00000 0.00445 0.00418 -0.02486 D4 3.09341 0.00015 0.00000 0.00757 0.00741 3.10082 D5 -3.05991 0.00014 0.00000 -0.03489 -0.03425 -3.09416 D6 3.09462 -0.00011 0.00000 0.00905 0.00921 3.10382 D7 -0.05279 0.00018 0.00000 0.00380 0.00382 -0.04897 D8 0.10082 0.00013 0.00000 -0.03799 -0.03746 0.06336 D9 -0.02783 -0.00012 0.00000 0.00595 0.00600 -0.02184 D10 3.10794 0.00017 0.00000 0.00069 0.00061 3.10855 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.44599 0.00024 0.00000 0.06844 0.06870 -1.37729 D13 0.12409 0.00021 0.00000 -0.04177 -0.04160 0.08249 D14 -0.12409 -0.00021 0.00000 0.04177 0.04160 -0.08249 D15 1.57152 0.00003 0.00000 0.11021 0.11030 1.68181 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.44599 -0.00024 0.00000 -0.06844 -0.06870 1.37729 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.57152 -0.00003 0.00000 -0.11021 -0.11030 -1.68181 D20 3.05991 -0.00014 0.00000 0.03489 0.03425 3.09416 D21 -0.10082 -0.00013 0.00000 0.03799 0.03746 -0.06336 D22 0.05279 -0.00018 0.00000 -0.00380 -0.00382 0.04897 D23 -3.10794 -0.00017 0.00000 -0.00069 -0.00061 -3.10855 D24 -3.09462 0.00011 0.00000 -0.00905 -0.00921 -3.10382 D25 0.02783 0.00012 0.00000 -0.00595 -0.00600 0.02184 D26 0.02904 -0.00014 0.00000 -0.00445 -0.00418 0.02486 D27 -3.13009 -0.00005 0.00000 -0.00289 -0.00305 -3.13314 D28 -3.09341 -0.00015 0.00000 -0.00757 -0.00741 -3.10082 D29 0.03065 -0.00006 0.00000 -0.00601 -0.00628 0.02437 D30 2.97594 -0.00025 0.00000 0.06702 0.06730 3.04324 D31 -0.18480 -0.00024 0.00000 0.07014 0.07052 -0.11427 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 2.96380 -0.00048 0.00000 0.08304 0.08299 3.04679 D34 -0.13565 -0.00025 0.00000 0.05614 0.05636 -0.07929 D35 0.13565 0.00025 0.00000 -0.05614 -0.05636 0.07929 D36 -0.04214 -0.00023 0.00000 0.02691 0.02663 -0.01551 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -2.96380 0.00048 0.00000 -0.08304 -0.08299 -3.04679 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.04214 0.00023 0.00000 -0.02691 -0.02663 0.01551 D41 -2.97594 0.00025 0.00000 -0.06702 -0.06730 -3.04324 D42 0.18480 0.00024 0.00000 -0.07014 -0.07052 0.11427 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.064812 0.001800 NO RMS Displacement 0.023892 0.001200 NO Predicted change in Energy= 9.314830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205754 0.392230 -0.268606 2 6 0 0.786574 0.349780 0.969624 3 6 0 1.526439 1.362157 1.543866 4 6 0 1.018500 -2.614185 3.767650 5 6 0 1.758365 -1.601809 4.341892 6 6 0 2.339185 -1.644259 5.580121 7 1 0 -0.349501 -0.440559 -0.650067 8 1 0 0.641993 -0.543522 1.549242 9 1 0 1.902946 -0.708506 3.762274 10 1 0 2.271949 -2.514662 6.203808 11 1 0 2.894440 -0.811469 5.961582 12 1 0 0.272990 1.262634 -0.892292 13 1 0 1.924976 1.275559 2.532710 14 1 0 1.728001 2.264123 0.999162 15 1 0 0.816938 -3.516151 4.312354 16 1 0 0.619963 -2.527587 2.778806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368345 0.000000 3 C 2.443363 1.379152 0.000000 4 C 5.098083 4.082625 4.584159 0.000000 5 C 5.257706 4.015627 4.082625 1.379152 0.000000 6 C 6.550300 5.257706 5.098083 2.443363 1.368345 7 H 1.071148 2.130423 3.403274 5.110019 5.541773 8 H 2.090576 1.074639 2.100925 3.057897 3.188283 9 H 4.509997 3.188283 3.057897 2.100925 1.074639 10 H 7.389947 6.148825 6.107419 2.741515 2.136306 11 H 6.891529 5.541773 5.110019 3.403274 2.130423 12 H 1.072897 2.136306 2.741515 6.107419 6.148825 13 H 3.403434 2.143889 1.069646 4.180536 3.402961 14 H 2.725519 2.133510 1.072787 5.653831 5.110792 15 H 6.052618 5.110792 5.653831 1.072787 2.133510 16 H 4.240710 3.402961 4.180536 1.069646 2.143889 6 7 8 9 10 6 C 0.000000 7 H 6.891529 0.000000 8 H 4.509997 2.414667 0.000000 9 H 2.090576 4.961256 2.552398 0.000000 10 H 1.072897 7.625582 5.311039 3.059322 0.000000 11 H 1.071148 7.373915 4.961256 2.414667 1.829490 12 H 7.389947 1.829490 3.059322 5.311039 8.283624 13 H 4.240710 4.271811 2.433580 2.334272 5.288017 14 H 6.052618 3.788308 3.060208 4.062255 7.086678 15 H 2.725519 5.953609 4.062255 3.060208 2.587979 16 H 3.403434 4.129493 2.334272 2.433580 3.802612 11 12 13 14 15 11 H 0.000000 12 H 7.625582 0.000000 13 H 4.129493 3.802612 0.000000 14 H 5.953609 2.587979 1.835164 0.000000 15 H 3.788308 7.086678 5.230236 6.724496 0.000000 16 H 4.271811 5.288017 4.028342 5.230236 1.835164 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066716 1.018244 -2.924364 2 6 0 -0.485895 0.975794 -1.686134 3 6 0 0.253969 1.988171 -1.111892 4 6 0 -0.253969 -1.988171 1.111892 5 6 0 0.485895 -0.975794 1.686134 6 6 0 1.066716 -1.018244 2.924364 7 1 0 -1.621970 0.185455 -3.305825 8 1 0 -0.630477 0.082492 -1.106516 9 1 0 0.630477 -0.082492 1.106516 10 1 0 0.999480 -1.888648 3.548050 11 1 0 1.621970 -0.185455 3.305825 12 1 0 -0.999480 1.888648 -3.548050 13 1 0 0.652507 1.901573 -0.123048 14 1 0 0.455532 2.890137 -1.656596 15 1 0 -0.455532 -2.890137 1.656596 16 1 0 -0.652507 -1.901573 0.123048 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5937131 1.0109452 0.8767095 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.6205262608 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457756685 A.U. after 10 cycles Convg = 0.6841D-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 0.000327549 -0.001098602 0.001482418 2 6 -0.001204449 0.000670193 0.000904584 3 6 -0.000651203 -0.002750255 -0.001589219 4 6 0.000651203 0.002750255 0.001589219 5 6 0.001204449 -0.000670193 -0.000904584 6 6 -0.000327549 0.001098602 -0.001482418 7 1 -0.000047822 0.000083985 -0.000079173 8 1 -0.000061820 0.000201339 -0.000090917 9 1 0.000061820 -0.000201339 0.000090917 10 1 -0.000805077 0.000047968 0.000014869 11 1 0.000047822 -0.000083985 0.000079173 12 1 0.000805077 -0.000047968 -0.000014869 13 1 0.000009802 0.000499429 0.000039181 14 1 0.000427481 0.000802878 0.001440131 15 1 -0.000427481 -0.000802878 -0.001440131 16 1 -0.000009802 -0.000499429 -0.000039181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750255 RMS 0.000926795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001863339 RMS 0.000294451 Search for a saddle point. Step number 60 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 60 Eigenvalues --- -0.00089 0.00124 0.00261 0.00386 0.00603 Eigenvalues --- 0.00748 0.00985 0.01284 0.01411 0.01720 Eigenvalues --- 0.01903 0.02353 0.02528 0.02572 0.03500 Eigenvalues --- 0.06122 0.06733 0.14404 0.15790 0.15946 Eigenvalues --- 0.15990 0.15995 0.15998 0.16009 0.16419 Eigenvalues --- 0.19724 0.21080 0.21330 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38601 0.44491 0.48765 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00385 -0.00040 0.00088 -0.00309 -0.00938 R6 R7 R8 R9 R10 1 0.23238 -0.00052 0.00060 -0.00309 0.00060 R11 R12 R13 R14 R15 1 -0.00052 0.00385 -0.00938 0.00088 -0.00040 R16 A1 A2 A3 A4 1 0.15281 0.00099 -0.00518 0.00433 -0.01087 A5 A6 A7 A8 A9 1 -0.00273 0.01368 -0.00608 -0.00257 -0.01212 A10 A11 A12 A13 A14 1 -0.01166 0.16198 0.01445 -0.00608 0.16198 A15 A16 A17 A18 A19 1 -0.01166 -0.01212 -0.00257 0.01445 -0.01087 A20 A21 A22 A23 A24 1 0.01368 -0.00273 -0.00518 0.00099 0.00433 A25 A26 A27 A28 A29 1 0.00454 -0.00853 0.00502 0.00454 0.00502 A30 D1 D2 D3 D4 1 -0.00853 0.04704 0.05326 0.05773 0.06395 D5 D6 D7 D8 D9 1 -0.12578 0.08582 0.06066 -0.13188 0.07973 D10 D11 D12 D13 D14 1 0.05457 0.00000 0.06307 -0.20420 0.20420 D15 D16 D17 D18 D19 1 0.26727 0.00000 -0.06307 0.00000 -0.26727 D20 D21 D22 D23 D24 1 0.12578 0.13188 -0.06066 -0.05457 -0.08582 D25 D26 D27 D28 D29 1 -0.07973 -0.05773 -0.04704 -0.06395 -0.05326 D30 D31 D32 D33 D34 1 0.26187 0.26809 0.00000 0.26277 0.18957 D35 D36 D37 D38 D39 1 -0.18957 0.07320 0.00000 -0.26277 0.00000 D40 D41 D42 1 -0.07320 -0.26187 -0.26809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03287 0.00385 -0.00109 -0.00089 2 R2 0.00080 -0.00040 -0.00118 0.00124 3 R3 0.00036 0.00088 0.00000 0.00261 4 R4 -0.04410 -0.00309 0.00000 0.00386 5 R5 -0.00095 -0.00938 -0.00002 0.00603 6 R6 0.69771 0.23238 0.00000 0.00748 7 R7 -0.00334 -0.00052 0.00000 0.00985 8 R8 -0.00262 0.00060 0.00000 0.01284 9 R9 -0.04410 -0.00309 0.00020 0.01411 10 R10 -0.00262 0.00060 0.00000 0.01720 11 R11 -0.00334 -0.00052 -0.00112 0.01903 12 R12 -0.03287 0.00385 0.00000 0.02353 13 R13 -0.00095 -0.00938 0.00080 0.02528 14 R14 0.00036 0.00088 -0.00039 0.02572 15 R15 0.00080 -0.00040 -0.00053 0.03500 16 R16 -0.48462 0.15281 0.00112 0.06122 17 A1 0.03174 0.00099 0.00000 0.06733 18 A2 -0.03864 -0.00518 -0.00085 0.14404 19 A3 0.00704 0.00433 0.00032 0.15790 20 A4 0.01970 -0.01087 0.00000 0.15946 21 A5 -0.01592 -0.00273 0.00000 0.15990 22 A6 -0.00421 0.01368 0.00000 0.15995 23 A7 -0.12937 -0.00608 0.00000 0.15998 24 A8 -0.07975 -0.00257 0.00028 0.16009 25 A9 0.12118 -0.01212 -0.00058 0.16419 26 A10 0.04568 -0.01166 0.00000 0.19724 27 A11 0.03242 0.16198 0.00000 0.21080 28 A12 -0.04165 0.01445 -0.00004 0.21330 29 A13 -0.12937 -0.00608 0.00000 0.34280 30 A14 0.03242 0.16198 -0.00003 0.34431 31 A15 0.04568 -0.01166 0.00000 0.34435 32 A16 0.12118 -0.01212 0.00000 0.34435 33 A17 -0.07975 -0.00257 0.00000 0.34440 34 A18 -0.04165 0.01445 0.00000 0.34440 35 A19 0.01970 -0.01087 0.00015 0.34477 36 A20 -0.00421 0.01368 0.00000 0.34599 37 A21 -0.01592 -0.00273 -0.00029 0.34652 38 A22 -0.03864 -0.00518 -0.00008 0.38601 39 A23 0.03174 0.00099 0.00010 0.44491 40 A24 0.00704 0.00433 -0.00026 0.48765 41 A25 0.11974 0.00454 0.00000 0.49094 42 A26 -0.09004 -0.00853 0.00000 0.49094 43 A27 0.08316 0.00502 0.000001000.00000 44 A28 0.11974 0.00454 0.000001000.00000 45 A29 0.08316 0.00502 0.000001000.00000 46 A30 -0.09004 -0.00853 0.000001000.00000 47 D1 0.03215 0.04704 0.000001000.00000 48 D2 -0.00122 0.05326 0.000001000.00000 49 D3 0.04295 0.05773 0.000001000.00000 50 D4 0.00958 0.06395 0.000001000.00000 51 D5 -0.04882 -0.12578 0.000001000.00000 52 D6 0.00393 0.08582 0.000001000.00000 53 D7 -0.01942 0.06066 0.000001000.00000 54 D8 -0.01534 -0.13188 0.000001000.00000 55 D9 0.03741 0.07973 0.000001000.00000 56 D10 0.01406 0.05457 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03453 0.06307 0.000001000.00000 59 D13 -0.04905 -0.20420 0.000001000.00000 60 D14 0.04905 0.20420 0.000001000.00000 61 D15 0.01452 0.26727 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03453 -0.06307 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01452 -0.26727 0.000001000.00000 66 D20 0.04882 0.12578 0.000001000.00000 67 D21 0.01534 0.13188 0.000001000.00000 68 D22 0.01942 -0.06066 0.000001000.00000 69 D23 -0.01406 -0.05457 0.000001000.00000 70 D24 -0.00393 -0.08582 0.000001000.00000 71 D25 -0.03741 -0.07973 0.000001000.00000 72 D26 -0.04295 -0.05773 0.000001000.00000 73 D27 -0.03215 -0.04704 0.000001000.00000 74 D28 -0.00958 -0.06395 0.000001000.00000 75 D29 0.00122 -0.05326 0.000001000.00000 76 D30 0.13539 0.26187 0.000001000.00000 77 D31 0.10202 0.26809 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10811 0.26277 0.000001000.00000 80 D34 0.09433 0.18957 0.000001000.00000 81 D35 -0.09433 -0.18957 0.000001000.00000 82 D36 0.01378 0.07320 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10811 -0.26277 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01378 -0.07320 0.000001000.00000 87 D41 -0.13539 -0.26187 0.000001000.00000 88 D42 -0.10202 -0.26809 0.000001000.00000 RFO step: Lambda0=7.292313463D-04 Lambda=-8.09412648D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.01898916 RMS(Int)= 0.00484191 Iteration 2 RMS(Cart)= 0.00414573 RMS(Int)= 0.00054255 Iteration 3 RMS(Cart)= 0.00007176 RMS(Int)= 0.00051293 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00051293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58580 0.00001 0.00000 -0.00097 -0.00031 2.58548 R2 2.02418 -0.00001 0.00000 -0.00001 -0.00001 2.02417 R3 2.02748 0.00002 0.00000 0.00001 0.00001 2.02749 R4 2.60622 -0.00020 0.00000 -0.00016 0.00007 2.60629 R5 2.03077 -0.00021 0.00000 -0.00066 -0.00066 2.03012 R6 8.66280 -0.00116 0.00000 -0.07437 -0.07393 8.58888 R7 2.02134 0.00000 0.00000 -0.00043 -0.00043 2.02091 R8 2.02727 0.00002 0.00000 0.00002 0.00002 2.02729 R9 2.60622 -0.00020 0.00000 -0.00016 0.00007 2.60629 R10 2.02727 0.00002 0.00000 0.00002 0.00002 2.02729 R11 2.02134 0.00000 0.00000 -0.00043 -0.00043 2.02091 R12 2.58580 0.00001 0.00000 -0.00097 -0.00031 2.58548 R13 2.03077 -0.00021 0.00000 -0.00066 -0.00066 2.03012 R14 2.02748 0.00002 0.00000 0.00001 0.00001 2.02749 R15 2.02418 -0.00001 0.00000 -0.00001 -0.00001 2.02417 R16 12.37827 -0.00186 0.00000 -0.03339 -0.03407 12.34420 A1 2.11551 0.00021 0.00000 0.00037 0.00025 2.11576 A2 2.12304 -0.00036 0.00000 -0.00027 -0.00011 2.12293 A3 2.04452 0.00015 0.00000 -0.00006 -0.00010 2.04442 A4 2.19164 0.00000 0.00000 -0.00008 -0.00046 2.19118 A5 2.04514 -0.00002 0.00000 -0.00052 -0.00033 2.04481 A6 2.04631 0.00002 0.00000 0.00065 0.00083 2.04714 A7 1.05390 -0.00015 0.00000 0.00221 0.00194 1.05584 A8 2.12395 0.00021 0.00000 0.00104 0.00145 2.12539 A9 2.10198 0.00015 0.00000 0.00011 -0.00202 2.09996 A10 1.07311 0.00037 0.00000 -0.00396 -0.00264 1.07046 A11 3.05692 0.00010 0.00000 0.02886 0.02849 3.08541 A12 2.05721 -0.00036 0.00000 -0.00120 0.00051 2.05772 A13 1.05390 -0.00015 0.00000 0.00221 0.00194 1.05584 A14 3.05692 0.00010 0.00000 0.02886 0.02849 3.08541 A15 1.07311 0.00037 0.00000 -0.00396 -0.00264 1.07046 A16 2.10198 0.00015 0.00000 0.00011 -0.00202 2.09996 A17 2.12395 0.00021 0.00000 0.00104 0.00145 2.12539 A18 2.05721 -0.00036 0.00000 -0.00120 0.00051 2.05772 A19 2.19164 0.00000 0.00000 -0.00008 -0.00046 2.19118 A20 2.04631 0.00002 0.00000 0.00065 0.00083 2.04714 A21 2.04514 -0.00002 0.00000 -0.00052 -0.00033 2.04481 A22 2.12304 -0.00036 0.00000 -0.00027 -0.00011 2.12293 A23 2.11551 0.00021 0.00000 0.00037 0.00025 2.11576 A24 2.04452 0.00015 0.00000 -0.00006 -0.00010 2.04442 A25 0.29814 0.00003 0.00000 -0.00696 -0.00663 0.29151 A26 1.81842 0.00018 0.00000 0.00585 0.00592 1.82434 A27 2.42016 -0.00033 0.00000 -0.00555 -0.00575 2.41441 A28 0.29814 0.00003 0.00000 -0.00696 -0.00663 0.29151 A29 2.42016 -0.00033 0.00000 -0.00555 -0.00575 2.41441 A30 1.81842 0.00018 0.00000 0.00585 0.00592 1.82434 D1 3.13314 0.00005 0.00000 -0.00021 -0.00009 3.13305 D2 -0.02437 0.00005 0.00000 0.00355 0.00372 -0.02065 D3 -0.02486 0.00016 0.00000 0.00338 0.00317 -0.02168 D4 3.10082 0.00017 0.00000 0.00714 0.00698 3.10780 D5 -3.09416 0.00010 0.00000 -0.03086 -0.03043 -3.12460 D6 3.10382 -0.00010 0.00000 0.00821 0.00835 3.11217 D7 -0.04897 0.00021 0.00000 0.00348 0.00326 -0.04571 D8 0.06336 0.00010 0.00000 -0.03462 -0.03423 0.02912 D9 -0.02184 -0.00010 0.00000 0.00446 0.00455 -0.01729 D10 3.10855 0.00021 0.00000 -0.00027 -0.00054 3.10801 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.37729 0.00020 0.00000 0.07753 0.07773 -1.29955 D13 0.08249 0.00017 0.00000 -0.03770 -0.03752 0.04497 D14 -0.08249 -0.00017 0.00000 0.03770 0.03752 -0.04497 D15 1.68181 0.00004 0.00000 0.11524 0.11525 1.79707 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.37729 -0.00020 0.00000 -0.07753 -0.07773 1.29955 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.68181 -0.00004 0.00000 -0.11524 -0.11525 -1.79707 D20 3.09416 -0.00010 0.00000 0.03086 0.03043 3.12460 D21 -0.06336 -0.00010 0.00000 0.03462 0.03423 -0.02912 D22 0.04897 -0.00021 0.00000 -0.00348 -0.00326 0.04571 D23 -3.10855 -0.00021 0.00000 0.00027 0.00054 -3.10801 D24 -3.10382 0.00010 0.00000 -0.00821 -0.00835 -3.11217 D25 0.02184 0.00010 0.00000 -0.00446 -0.00455 0.01729 D26 0.02486 -0.00016 0.00000 -0.00338 -0.00317 0.02168 D27 -3.13314 -0.00005 0.00000 0.00021 0.00009 -3.13305 D28 -3.10082 -0.00017 0.00000 -0.00714 -0.00698 -3.10780 D29 0.02437 -0.00005 0.00000 -0.00355 -0.00372 0.02065 D30 3.04324 -0.00019 0.00000 0.06239 0.06254 3.10578 D31 -0.11427 -0.00019 0.00000 0.06615 0.06634 -0.04793 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.04679 -0.00044 0.00000 0.07678 0.07670 3.12349 D34 -0.07929 -0.00020 0.00000 0.05507 0.05519 -0.02410 D35 0.07929 0.00020 0.00000 -0.05507 -0.05519 0.02410 D36 -0.01551 -0.00024 0.00000 0.02171 0.02151 0.00600 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -3.04679 0.00044 0.00000 -0.07678 -0.07670 -3.12349 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.01551 0.00024 0.00000 -0.02171 -0.02151 -0.00600 D41 -3.04324 0.00019 0.00000 -0.06239 -0.06254 -3.10578 D42 0.11427 0.00019 0.00000 -0.06615 -0.06634 0.04793 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.065009 0.001800 NO RMS Displacement 0.023159 0.001200 NO Predicted change in Energy=-2.042292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205216 0.386534 -0.260293 2 6 0 0.800402 0.331065 0.970393 3 6 0 1.533941 1.343528 1.552637 4 6 0 1.010998 -2.595557 3.758879 5 6 0 1.744536 -1.583093 4.341122 6 6 0 2.339723 -1.638562 5.571809 7 1 0 -0.343862 -0.446713 -0.649605 8 1 0 0.676394 -0.574630 1.534698 9 1 0 1.868545 -0.677398 3.776818 10 1 0 2.287906 -2.518972 6.182801 11 1 0 2.888801 -0.805315 5.961121 12 1 0 0.257032 1.266944 -0.871285 13 1 0 1.951723 1.244713 2.532100 14 1 0 1.714153 2.257074 1.019860 15 1 0 0.830786 -3.509102 4.291656 16 1 0 0.593215 -2.496741 2.779416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368179 0.000000 3 C 2.442962 1.379191 0.000000 4 C 5.069112 4.047853 4.545037 0.000000 5 C 5.236598 3.989637 4.047853 1.379191 0.000000 6 C 6.532270 5.236598 5.069112 2.442962 1.368179 7 H 1.071145 2.130417 3.403083 5.088016 5.528122 8 H 2.089937 1.074291 2.101200 3.023754 3.167640 9 H 4.494094 3.167640 3.023754 2.101200 1.074291 10 H 7.368380 6.124097 6.076660 2.740758 2.136094 11 H 6.879544 5.528122 5.088016 3.403083 2.130417 12 H 1.072901 2.136094 2.740758 6.076660 6.124097 13 H 3.403559 2.144579 1.069418 4.139761 3.363328 14 H 2.722977 2.132346 1.072797 5.616465 5.077262 15 H 6.023916 5.077262 5.616465 1.072797 2.132346 16 H 4.207571 3.363328 4.139761 1.069418 2.144579 6 7 8 9 10 6 C 0.000000 7 H 6.879544 0.000000 8 H 4.494094 2.414221 0.000000 9 H 2.089937 4.953906 2.541434 0.000000 10 H 1.072901 7.609352 5.289830 3.058760 0.000000 11 H 1.071145 7.367524 4.953906 2.414221 1.829436 12 H 7.368380 1.829436 3.058760 5.289830 8.259403 13 H 4.207571 4.272456 2.435423 2.291452 5.254137 14 H 6.023916 3.785895 3.059502 4.029365 7.056612 15 H 2.722977 5.930775 4.029365 3.059502 2.584567 16 H 3.403559 4.103525 2.291452 2.435423 3.802039 11 12 13 14 15 11 H 0.000000 12 H 7.609352 0.000000 13 H 4.103525 3.802039 0.000000 14 H 5.930775 2.584567 1.835261 0.000000 15 H 3.785895 7.056612 5.191464 6.688332 0.000000 16 H 4.272456 5.254137 3.988131 5.191464 1.835261 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067254 1.012548 -2.916051 2 6 0 -0.472067 0.957079 -1.685364 3 6 0 0.261471 1.969542 -1.103121 4 6 0 -0.261471 -1.969542 1.103121 5 6 0 0.472067 -0.957079 1.685364 6 6 0 1.067254 -1.012548 2.916051 7 1 0 -1.616331 0.179301 -3.305363 8 1 0 -0.596075 0.051384 -1.121060 9 1 0 0.596075 -0.051384 1.121060 10 1 0 1.015437 -1.892958 3.527043 11 1 0 1.616331 -0.179301 3.305363 12 1 0 -1.015437 1.892958 -3.527043 13 1 0 0.679254 1.870727 -0.123658 14 1 0 0.441683 2.883088 -1.635898 15 1 0 -0.441683 -2.883088 1.635898 16 1 0 -0.679254 -1.870727 0.123658 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6404260 1.0211376 0.8850818 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.0138077144 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457781807 A.U. after 10 cycles Convg = 0.4938D-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 0.000291825 -0.001043694 0.001378550 2 6 -0.000963281 0.000516517 0.000799840 3 6 -0.000652635 -0.002644387 -0.001982951 4 6 0.000652635 0.002644387 0.001982951 5 6 0.000963281 -0.000516517 -0.000799840 6 6 -0.000291825 0.001043694 -0.001378550 7 1 -0.000094256 0.000095831 -0.000038382 8 1 -0.000028742 0.000239176 -0.000102690 9 1 0.000028742 -0.000239176 0.000102690 10 1 -0.000773571 0.000029896 0.000026339 11 1 0.000094256 -0.000095831 0.000038382 12 1 0.000773571 -0.000029896 -0.000026339 13 1 0.000065523 0.000501730 0.000014048 14 1 0.000351748 0.000947478 0.001657406 15 1 -0.000351748 -0.000947478 -0.001657406 16 1 -0.000065523 -0.000501730 -0.000014048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644387 RMS 0.000934810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001742731 RMS 0.000270891 Search for a saddle point. Step number 61 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 Eigenvalues --- -0.00083 0.00149 0.00243 0.00382 0.00604 Eigenvalues --- 0.00750 0.00978 0.01278 0.01402 0.01714 Eigenvalues --- 0.01932 0.02353 0.02544 0.02579 0.03503 Eigenvalues --- 0.06322 0.06999 0.14418 0.15791 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16436 Eigenvalues --- 0.19779 0.21226 0.21432 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38613 0.44432 0.48774 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00411 -0.00044 0.00060 -0.00318 -0.01026 R6 R7 R8 R9 R10 1 0.22761 -0.00056 0.00076 -0.00318 0.00076 R11 R12 R13 R14 R15 1 -0.00056 0.00411 -0.01026 0.00060 -0.00044 R16 A1 A2 A3 A4 1 0.05948 0.00168 -0.00658 0.00499 -0.01155 A5 A6 A7 A8 A9 1 -0.00285 0.01444 -0.01872 -0.00333 -0.01450 A10 A11 A12 A13 A14 1 0.00706 0.15791 0.01736 -0.01872 0.15791 A15 A16 A17 A18 A19 1 0.00706 -0.01450 -0.00333 0.01736 -0.01155 A20 A21 A22 A23 A24 1 0.01444 -0.00285 -0.00658 0.00168 0.00499 A25 A26 A27 A28 A29 1 0.01363 -0.01340 0.00810 0.01363 0.00810 A30 D1 D2 D3 D4 1 -0.01340 0.05355 0.05782 0.06232 0.06659 D5 D6 D7 D8 D9 1 -0.12471 0.08783 0.05352 -0.12888 0.08366 D10 D11 D12 D13 D14 1 0.04936 0.00000 0.07978 -0.20599 0.20599 D15 D16 D17 D18 D19 1 0.28577 0.00000 -0.07978 0.00000 -0.28577 D20 D21 D22 D23 D24 1 0.12471 0.12888 -0.05352 -0.04936 -0.08783 D25 D26 D27 D28 D29 1 -0.08366 -0.06232 -0.05355 -0.06659 -0.05782 D30 D31 D32 D33 D34 1 0.26412 0.26839 0.00000 0.25824 0.18611 D35 D36 D37 D38 D39 1 -0.18611 0.07213 0.00000 -0.25824 0.00000 D40 D41 D42 1 -0.07213 -0.26412 -0.26839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03822 0.00411 -0.00066 -0.00083 2 R2 0.00089 -0.00044 -0.00102 0.00149 3 R3 0.00044 0.00060 0.00000 0.00243 4 R4 -0.04206 -0.00318 0.00000 0.00382 5 R5 -0.00091 -0.01026 0.00000 0.00604 6 R6 0.69326 0.22761 0.00000 0.00750 7 R7 -0.00329 -0.00056 0.00000 0.00978 8 R8 -0.00256 0.00076 0.00000 0.01278 9 R9 -0.04206 -0.00318 0.00017 0.01402 10 R10 -0.00256 0.00076 0.00000 0.01714 11 R11 -0.00329 -0.00056 -0.00114 0.01932 12 R12 -0.03822 0.00411 0.00000 0.02353 13 R13 -0.00091 -0.01026 0.00055 0.02544 14 R14 0.00044 0.00060 0.00082 0.02579 15 R15 0.00089 -0.00044 -0.00046 0.03503 16 R16 -0.49539 0.05948 0.00101 0.06322 17 A1 0.02877 0.00168 0.00000 0.06999 18 A2 -0.03685 -0.00658 -0.00079 0.14418 19 A3 0.00824 0.00499 0.00035 0.15791 20 A4 0.01030 -0.01155 0.00000 0.15984 21 A5 -0.01102 -0.00285 0.00000 0.15999 22 A6 0.00036 0.01444 0.00000 0.16000 23 A7 -0.13132 -0.01872 0.00000 0.16000 24 A8 -0.07750 -0.00333 0.00024 0.16010 25 A9 0.11992 -0.01450 -0.00063 0.16436 26 A10 0.05164 0.00706 0.00000 0.19779 27 A11 0.03974 0.15791 0.00000 0.21226 28 A12 -0.04261 0.01736 -0.00009 0.21432 29 A13 -0.13132 -0.01872 -0.00001 0.34280 30 A14 0.03974 0.15791 -0.00002 0.34431 31 A15 0.05164 0.00706 0.00000 0.34435 32 A16 0.11992 -0.01450 0.00000 0.34435 33 A17 -0.07750 -0.00333 0.00000 0.34440 34 A18 -0.04261 0.01736 0.00000 0.34440 35 A19 0.01030 -0.01155 0.00020 0.34477 36 A20 0.00036 0.01444 0.00000 0.34599 37 A21 -0.01102 -0.00285 -0.00033 0.34652 38 A22 -0.03685 -0.00658 -0.00008 0.38613 39 A23 0.02877 0.00168 0.00007 0.44432 40 A24 0.00824 0.00499 -0.00025 0.48774 41 A25 0.11602 0.01363 0.00000 0.49094 42 A26 -0.08792 -0.01340 0.00000 0.49094 43 A27 0.07960 0.00810 0.000001000.00000 44 A28 0.11602 0.01363 0.000001000.00000 45 A29 0.07960 0.00810 0.000001000.00000 46 A30 -0.08792 -0.01340 0.000001000.00000 47 D1 0.03151 0.05355 0.000001000.00000 48 D2 -0.00469 0.05782 0.000001000.00000 49 D3 0.04735 0.06232 0.000001000.00000 50 D4 0.01115 0.06659 0.000001000.00000 51 D5 -0.05729 -0.12471 0.000001000.00000 52 D6 -0.00314 0.08783 0.000001000.00000 53 D7 -0.01787 0.05352 0.000001000.00000 54 D8 -0.02098 -0.12888 0.000001000.00000 55 D9 0.03317 0.08366 0.000001000.00000 56 D10 0.01844 0.04936 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03114 0.07978 0.000001000.00000 59 D13 -0.05158 -0.20599 0.000001000.00000 60 D14 0.05158 0.20599 0.000001000.00000 61 D15 0.02044 0.28577 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03114 -0.07978 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.02044 -0.28577 0.000001000.00000 66 D20 0.05729 0.12471 0.000001000.00000 67 D21 0.02098 0.12888 0.000001000.00000 68 D22 0.01787 -0.05352 0.000001000.00000 69 D23 -0.01844 -0.04936 0.000001000.00000 70 D24 0.00314 -0.08783 0.000001000.00000 71 D25 -0.03317 -0.08366 0.000001000.00000 72 D26 -0.04735 -0.06232 0.000001000.00000 73 D27 -0.03151 -0.05355 0.000001000.00000 74 D28 -0.01115 -0.06659 0.000001000.00000 75 D29 0.00469 -0.05782 0.000001000.00000 76 D30 0.13296 0.26412 0.000001000.00000 77 D31 0.09676 0.26839 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10763 0.25824 0.000001000.00000 80 D34 0.09058 0.18611 0.000001000.00000 81 D35 -0.09058 -0.18611 0.000001000.00000 82 D36 0.01704 0.07213 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10763 -0.25824 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01704 -0.07213 0.000001000.00000 87 D41 -0.13296 -0.26412 0.000001000.00000 88 D42 -0.09676 -0.26839 0.000001000.00000 RFO step: Lambda0=3.672099612D-04 Lambda=-6.27516532D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.01635923 RMS(Int)= 0.00757060 Iteration 2 RMS(Cart)= 0.00751978 RMS(Int)= 0.00047803 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00047762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58548 0.00001 0.00000 -0.00098 -0.00038 2.58510 R2 2.02417 -0.00001 0.00000 -0.00003 -0.00003 2.02414 R3 2.02749 0.00003 0.00000 -0.00011 -0.00011 2.02738 R4 2.60629 -0.00019 0.00000 -0.00027 -0.00006 2.60624 R5 2.03012 -0.00025 0.00000 -0.00103 -0.00103 2.02909 R6 8.58888 -0.00086 0.00000 -0.07479 -0.07438 8.51449 R7 2.02091 -0.00001 0.00000 -0.00043 -0.00043 2.02047 R8 2.02729 0.00004 0.00000 0.00009 0.00009 2.02738 R9 2.60629 -0.00019 0.00000 -0.00027 -0.00006 2.60624 R10 2.02729 0.00004 0.00000 0.00009 0.00009 2.02738 R11 2.02091 -0.00001 0.00000 -0.00043 -0.00043 2.02047 R12 2.58548 0.00001 0.00000 -0.00098 -0.00038 2.58510 R13 2.03012 -0.00025 0.00000 -0.00103 -0.00103 2.02909 R14 2.02749 0.00003 0.00000 -0.00011 -0.00011 2.02738 R15 2.02417 -0.00001 0.00000 -0.00003 -0.00003 2.02414 R16 12.34420 -0.00174 0.00000 -0.06805 -0.06868 12.27552 A1 2.11576 0.00019 0.00000 0.00068 0.00060 2.11636 A2 2.12293 -0.00034 0.00000 -0.00094 -0.00083 2.12210 A3 2.04442 0.00015 0.00000 0.00029 0.00026 2.04468 A4 2.19118 -0.00004 0.00000 0.00000 -0.00034 2.19084 A5 2.04481 0.00002 0.00000 -0.00058 -0.00041 2.04439 A6 2.04714 0.00002 0.00000 0.00061 0.00078 2.04792 A7 1.05584 -0.00017 0.00000 -0.00273 -0.00302 1.05282 A8 2.12539 0.00022 0.00000 0.00081 0.00117 2.12657 A9 2.09996 0.00015 0.00000 0.00090 -0.00110 2.09886 A10 1.07046 0.00040 0.00000 0.00207 0.00332 1.07378 A11 3.08541 0.00014 0.00000 0.02655 0.02640 3.11181 A12 2.05772 -0.00037 0.00000 -0.00180 -0.00019 2.05753 A13 1.05584 -0.00017 0.00000 -0.00273 -0.00302 1.05282 A14 3.08541 0.00014 0.00000 0.02655 0.02640 3.11181 A15 1.07046 0.00040 0.00000 0.00207 0.00332 1.07378 A16 2.09996 0.00015 0.00000 0.00090 -0.00110 2.09886 A17 2.12539 0.00022 0.00000 0.00081 0.00117 2.12657 A18 2.05772 -0.00037 0.00000 -0.00180 -0.00019 2.05753 A19 2.19118 -0.00004 0.00000 0.00000 -0.00034 2.19084 A20 2.04714 0.00002 0.00000 0.00061 0.00078 2.04792 A21 2.04481 0.00002 0.00000 -0.00058 -0.00041 2.04439 A22 2.12293 -0.00034 0.00000 -0.00094 -0.00083 2.12210 A23 2.11576 0.00019 0.00000 0.00068 0.00060 2.11636 A24 2.04442 0.00015 0.00000 0.00029 0.00026 2.04468 A25 0.29151 0.00003 0.00000 -0.00367 -0.00340 0.28811 A26 1.82434 0.00016 0.00000 0.00396 0.00401 1.82835 A27 2.41441 -0.00030 0.00000 -0.00433 -0.00448 2.40993 A28 0.29151 0.00003 0.00000 -0.00367 -0.00340 0.28811 A29 2.41441 -0.00030 0.00000 -0.00433 -0.00448 2.40993 A30 1.82434 0.00016 0.00000 0.00396 0.00401 1.82835 D1 3.13305 0.00010 0.00000 0.00267 0.00274 3.13579 D2 -0.02065 0.00008 0.00000 0.00584 0.00587 -0.01478 D3 -0.02168 0.00019 0.00000 0.00523 0.00511 -0.01658 D4 3.10780 0.00018 0.00000 0.00840 0.00824 3.11603 D5 -3.12460 0.00006 0.00000 -0.02811 -0.02793 3.13066 D6 3.11217 -0.00008 0.00000 0.00931 0.00939 3.12156 D7 -0.04571 0.00022 0.00000 0.00294 0.00244 -0.04328 D8 0.02912 0.00008 0.00000 -0.03127 -0.03105 -0.00193 D9 -0.01729 -0.00006 0.00000 0.00615 0.00626 -0.01103 D10 3.10801 0.00023 0.00000 -0.00022 -0.00069 3.10732 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.29955 0.00015 0.00000 0.08225 0.08238 -1.21718 D13 0.04497 0.00012 0.00000 -0.03632 -0.03618 0.00879 D14 -0.04497 -0.00012 0.00000 0.03632 0.03618 -0.00879 D15 1.79707 0.00003 0.00000 0.11857 0.11855 1.91562 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.29955 -0.00015 0.00000 -0.08225 -0.08238 1.21718 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.79707 -0.00003 0.00000 -0.11857 -0.11855 -1.91562 D20 3.12460 -0.00006 0.00000 0.02811 0.02793 -3.13066 D21 -0.02912 -0.00008 0.00000 0.03127 0.03105 0.00193 D22 0.04571 -0.00022 0.00000 -0.00294 -0.00244 0.04328 D23 -3.10801 -0.00023 0.00000 0.00022 0.00069 -3.10732 D24 -3.11217 0.00008 0.00000 -0.00931 -0.00939 -3.12156 D25 0.01729 0.00006 0.00000 -0.00615 -0.00626 0.01103 D26 0.02168 -0.00019 0.00000 -0.00523 -0.00511 0.01658 D27 -3.13305 -0.00010 0.00000 -0.00267 -0.00274 -3.13579 D28 -3.10780 -0.00018 0.00000 -0.00840 -0.00824 -3.11603 D29 0.02065 -0.00008 0.00000 -0.00584 -0.00587 0.01478 D30 3.10578 -0.00012 0.00000 0.05898 0.05900 -3.11841 D31 -0.04793 -0.00014 0.00000 0.06215 0.06213 0.01420 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 3.12349 -0.00040 0.00000 0.06892 0.06880 -3.09089 D34 -0.02410 -0.00020 0.00000 0.04972 0.04972 0.02562 D35 0.02410 0.00020 0.00000 -0.04972 -0.04972 -0.02562 D36 0.00600 -0.00021 0.00000 0.01920 0.01909 0.02508 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -3.12349 0.00040 0.00000 -0.06892 -0.06880 3.09089 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00600 0.00021 0.00000 -0.01920 -0.01909 -0.02508 D41 -3.10578 0.00012 0.00000 -0.05898 -0.05900 3.11841 D42 0.04793 0.00014 0.00000 -0.06215 -0.06213 -0.01420 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.068797 0.001800 NO RMS Displacement 0.023860 0.001200 NO Predicted change in Energy=-8.867635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207185 0.375988 -0.244316 2 6 0 0.816393 0.312429 0.978872 3 6 0 1.542759 1.327147 1.566087 4 6 0 1.002179 -2.579176 3.745429 5 6 0 1.728546 -1.564458 4.332644 6 6 0 2.337754 -1.628016 5.555832 7 1 0 -0.337315 -0.458157 -0.638069 8 1 0 0.712800 -0.602884 1.530598 9 1 0 1.832139 -0.649145 3.780918 10 1 0 2.299835 -2.515753 6.157066 11 1 0 2.882254 -0.793872 5.949585 12 1 0 0.245104 1.263724 -0.845550 13 1 0 1.980138 1.219602 2.535777 14 1 0 1.702380 2.250222 1.043160 15 1 0 0.842559 -3.502250 4.268356 16 1 0 0.564801 -2.471630 2.775738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367977 0.000000 3 C 2.442545 1.379160 0.000000 4 C 5.028228 4.006212 4.505676 0.000000 5 C 5.198888 3.950002 4.006212 1.379160 0.000000 6 C 6.495928 5.198888 5.028228 2.442545 1.367977 7 H 1.071130 2.130573 3.402984 5.050547 5.495424 8 H 2.089056 1.073746 2.101217 2.982440 3.131745 9 H 4.460256 3.131745 2.982440 2.101217 1.073746 10 H 7.329327 6.083824 6.034744 2.739329 2.135380 11 H 6.847553 5.495424 5.050547 3.402984 2.130573 12 H 1.072845 2.135380 2.739329 6.034744 6.083824 13 H 3.403523 2.145045 1.069189 4.104920 3.323103 14 H 2.721388 2.131700 1.072845 5.578137 5.037179 15 H 5.984032 5.037179 5.578137 1.072845 2.131700 16 H 4.166239 3.323103 4.104920 1.069189 2.145045 6 7 8 9 10 6 C 0.000000 7 H 6.847553 0.000000 8 H 4.460256 2.413878 0.000000 9 H 2.089056 4.926506 2.513762 0.000000 10 H 1.072845 7.573779 5.251852 3.057621 0.000000 11 H 1.071130 7.339995 4.926506 2.413878 1.829518 12 H 7.329327 1.829518 3.057621 5.251852 8.218454 13 H 4.166239 4.273028 2.436798 2.250442 5.212371 14 H 5.984032 3.784468 3.058934 3.989797 7.015946 15 H 2.721388 5.893354 3.989797 3.058934 2.581483 16 H 3.403523 4.064723 2.250442 2.436798 3.800745 11 12 13 14 15 11 H 0.000000 12 H 7.573779 0.000000 13 H 4.064723 3.800745 0.000000 14 H 5.893354 2.581483 1.835003 0.000000 15 H 3.784468 7.015946 5.156723 6.650723 0.000000 16 H 4.273028 5.212371 3.960549 5.156723 1.835003 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065284 1.002002 -2.900074 2 6 0 -0.456077 0.938443 -1.676886 3 6 0 0.270290 1.953162 -1.089671 4 6 0 -0.270290 -1.953162 1.089671 5 6 0 0.456077 -0.938443 1.676886 6 6 0 1.065284 -1.002002 2.900074 7 1 0 -1.609785 0.167858 -3.293827 8 1 0 -0.559670 0.023131 -1.125160 9 1 0 0.559670 -0.023131 1.125160 10 1 0 1.027365 -1.889738 3.501308 11 1 0 1.609785 -0.167858 3.293827 12 1 0 -1.027365 1.889738 -3.501308 13 1 0 0.707668 1.845616 -0.119981 14 1 0 0.429910 2.876236 -1.612598 15 1 0 -0.429910 -2.876236 1.612598 16 1 0 -0.707668 -1.845616 0.119981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6592485 1.0371442 0.8973957 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.5473178950 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457878482 A.U. after 11 cycles Convg = 0.1921D-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 0.000261301 -0.000889730 0.001293858 2 6 -0.000812436 0.000432383 0.000638832 3 6 -0.000433139 -0.002531506 -0.002352147 4 6 0.000433139 0.002531506 0.002352147 5 6 0.000812436 -0.000432383 -0.000638832 6 6 -0.000261301 0.000889730 -0.001293858 7 1 -0.000077807 0.000081231 -0.000020250 8 1 0.000009095 0.000181831 -0.000038562 9 1 -0.000009095 -0.000181831 0.000038562 10 1 -0.000675108 -0.000006049 0.000110191 11 1 0.000077807 -0.000081231 0.000020250 12 1 0.000675108 0.000006049 -0.000110191 13 1 0.000112642 0.000508859 0.000013808 14 1 0.000177626 0.001040656 0.001831004 15 1 -0.000177626 -0.001040656 -0.001831004 16 1 -0.000112642 -0.000508859 -0.000013808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531506 RMS 0.000939245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001547455 RMS 0.000238838 Search for a saddle point. Step number 62 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 60 61 62 Eigenvalues --- -0.00062 0.00169 0.00234 0.00381 0.00608 Eigenvalues --- 0.00752 0.00977 0.01276 0.01395 0.01710 Eigenvalues --- 0.01952 0.02353 0.02547 0.02603 0.03505 Eigenvalues --- 0.06640 0.07394 0.14423 0.15785 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16009 0.16437 Eigenvalues --- 0.19796 0.21227 0.21444 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38630 0.44403 0.48772 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00378 -0.00045 0.00075 -0.00321 -0.01016 R6 R7 R8 R9 R10 1 0.20228 -0.00049 0.00069 -0.00321 0.00069 R11 R12 R13 R14 R15 1 -0.00049 0.00378 -0.01016 0.00075 -0.00045 R16 A1 A2 A3 A4 1 -0.05143 0.00182 -0.00630 0.00458 -0.01202 A5 A6 A7 A8 A9 1 -0.00233 0.01438 -0.03194 -0.00344 -0.01587 A10 A11 A12 A13 A14 1 0.02689 0.15321 0.01849 -0.03194 0.15321 A15 A16 A17 A18 A19 1 0.02689 -0.01587 -0.00344 0.01849 -0.01202 A20 A21 A22 A23 A24 1 0.01438 -0.00233 -0.00630 0.00182 0.00458 A25 A26 A27 A28 A29 1 0.02154 -0.01819 0.01236 0.02154 0.01236 A30 D1 D2 D3 D4 1 -0.01819 0.05059 0.05502 0.06220 0.06663 D5 D6 D7 D8 D9 1 -0.12327 0.08714 0.04469 -0.12763 0.08278 D10 D11 D12 D13 D14 1 0.04033 0.00000 0.10417 -0.20345 0.20345 D15 D16 D17 D18 D19 1 0.30762 0.00000 -0.10417 0.00000 -0.30762 D20 D21 D22 D23 D24 1 0.12327 0.12763 -0.04469 -0.04033 -0.08714 D25 D26 D27 D28 D29 1 -0.08278 -0.06220 -0.05059 -0.06663 -0.05502 D30 D31 D32 D33 D34 1 0.26003 0.26446 0.00000 0.25326 0.18498 D35 D36 D37 D38 D39 1 -0.18498 0.06828 0.00000 -0.25326 0.00000 D40 D41 D42 1 -0.06828 -0.26003 -0.26446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04286 0.00378 -0.00025 -0.00062 2 R2 0.00098 -0.00045 -0.00083 0.00169 3 R3 0.00052 0.00075 0.00000 0.00234 4 R4 -0.03934 -0.00321 0.00000 0.00381 5 R5 -0.00088 -0.01016 0.00001 0.00608 6 R6 0.68876 0.20228 0.00000 0.00752 7 R7 -0.00323 -0.00049 0.00000 0.00977 8 R8 -0.00250 0.00069 0.00000 0.01276 9 R9 -0.03934 -0.00321 0.00003 0.01395 10 R10 -0.00250 0.00069 0.00000 0.01710 11 R11 -0.00323 -0.00049 -0.00108 0.01952 12 R12 -0.04286 0.00378 0.00000 0.02353 13 R13 -0.00088 -0.01016 -0.00030 0.02547 14 R14 0.00052 0.00075 -0.00092 0.02603 15 R15 0.00098 -0.00045 -0.00039 0.03505 16 R16 -0.50736 -0.05143 0.00092 0.06640 17 A1 0.02560 0.00182 0.00000 0.07394 18 A2 -0.03487 -0.00630 -0.00059 0.14423 19 A3 0.00945 0.00458 0.00036 0.15785 20 A4 0.00003 -0.01202 0.00000 0.15997 21 A5 -0.00570 -0.00233 0.00000 0.15999 22 A6 0.00538 0.01438 0.00000 0.15999 23 A7 -0.13324 -0.03194 0.00000 0.16000 24 A8 -0.07432 -0.00344 0.00015 0.16009 25 A9 0.11685 -0.01587 -0.00070 0.16437 26 A10 0.05849 0.02689 0.00000 0.19796 27 A11 0.04692 0.15321 0.00000 0.21227 28 A12 -0.04265 0.01849 -0.00013 0.21444 29 A13 -0.13324 -0.03194 0.00001 0.34280 30 A14 0.04692 0.15321 -0.00004 0.34431 31 A15 0.05849 0.02689 0.00000 0.34435 32 A16 0.11685 -0.01587 0.00000 0.34435 33 A17 -0.07432 -0.00344 0.00000 0.34440 34 A18 -0.04265 0.01849 0.00000 0.34440 35 A19 0.00003 -0.01202 0.00013 0.34477 36 A20 0.00538 0.01438 0.00000 0.34599 37 A21 -0.00570 -0.00233 -0.00025 0.34652 38 A22 -0.03487 -0.00630 0.00002 0.38630 39 A23 0.02560 0.00182 0.00003 0.44403 40 A24 0.00945 0.00458 -0.00025 0.48772 41 A25 0.11192 0.02154 0.00000 0.49094 42 A26 -0.08556 -0.01819 0.00000 0.49094 43 A27 0.07577 0.01236 0.000001000.00000 44 A28 0.11192 0.02154 0.000001000.00000 45 A29 0.07577 0.01236 0.000001000.00000 46 A30 -0.08556 -0.01819 0.000001000.00000 47 D1 0.03097 0.05059 0.000001000.00000 48 D2 -0.00756 0.05502 0.000001000.00000 49 D3 0.05087 0.06220 0.000001000.00000 50 D4 0.01234 0.06663 0.000001000.00000 51 D5 -0.06472 -0.12327 0.000001000.00000 52 D6 -0.00935 0.08714 0.000001000.00000 53 D7 -0.01630 0.04469 0.000001000.00000 54 D8 -0.02607 -0.12763 0.000001000.00000 55 D9 0.02931 0.08278 0.000001000.00000 56 D10 0.02235 0.04033 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02779 0.10417 0.000001000.00000 59 D13 -0.05339 -0.20345 0.000001000.00000 60 D14 0.05339 0.20345 0.000001000.00000 61 D15 0.02560 0.30762 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02779 -0.10417 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.02560 -0.30762 0.000001000.00000 66 D20 0.06472 0.12327 0.000001000.00000 67 D21 0.02607 0.12763 0.000001000.00000 68 D22 0.01630 -0.04469 0.000001000.00000 69 D23 -0.02235 -0.04033 0.000001000.00000 70 D24 0.00935 -0.08714 0.000001000.00000 71 D25 -0.02931 -0.08278 0.000001000.00000 72 D26 -0.05087 -0.06220 0.000001000.00000 73 D27 -0.03097 -0.05059 0.000001000.00000 74 D28 -0.01234 -0.06663 0.000001000.00000 75 D29 0.00756 -0.05502 0.000001000.00000 76 D30 0.12960 0.26003 0.000001000.00000 77 D31 0.09107 0.26446 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10581 0.25326 0.000001000.00000 80 D34 0.08621 0.18498 0.000001000.00000 81 D35 -0.08621 -0.18498 0.000001000.00000 82 D36 0.01960 0.06828 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10581 -0.25326 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01960 -0.06828 0.000001000.00000 87 D41 -0.12960 -0.26003 0.000001000.00000 88 D42 -0.09107 -0.26446 0.000001000.00000 RFO step: Lambda0=8.700125840D-05 Lambda=-4.43368277D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.01325487 RMS(Int)= 0.01459091 Iteration 2 RMS(Cart)= 0.01109905 RMS(Int)= 0.00339686 Iteration 3 RMS(Cart)= 0.00402206 RMS(Int)= 0.00043665 Iteration 4 RMS(Cart)= 0.00008536 RMS(Int)= 0.00036212 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00036212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58510 0.00001 0.00000 -0.00154 -0.00110 2.58400 R2 2.02414 -0.00002 0.00000 -0.00001 -0.00001 2.02413 R3 2.02738 0.00009 0.00000 0.00003 0.00003 2.02741 R4 2.60624 -0.00018 0.00000 -0.00026 -0.00010 2.60613 R5 2.02909 -0.00018 0.00000 -0.00047 -0.00047 2.02862 R6 8.51449 -0.00058 0.00000 -0.09976 -0.09945 8.41505 R7 2.02047 0.00001 0.00000 -0.00037 -0.00037 2.02011 R8 2.02738 0.00003 0.00000 0.00001 0.00001 2.02739 R9 2.60624 -0.00018 0.00000 -0.00026 -0.00010 2.60613 R10 2.02738 0.00003 0.00000 0.00001 0.00001 2.02739 R11 2.02047 0.00001 0.00000 -0.00037 -0.00037 2.02011 R12 2.58510 0.00001 0.00000 -0.00154 -0.00110 2.58400 R13 2.02909 -0.00018 0.00000 -0.00047 -0.00047 2.02862 R14 2.02738 0.00009 0.00000 0.00003 0.00003 2.02741 R15 2.02414 -0.00002 0.00000 -0.00001 -0.00001 2.02413 R16 12.27552 -0.00155 0.00000 -0.11477 -0.11523 12.16029 A1 2.11636 0.00015 0.00000 0.00061 0.00052 2.11688 A2 2.12210 -0.00025 0.00000 -0.00041 -0.00032 2.12179 A3 2.04468 0.00011 0.00000 -0.00016 -0.00018 2.04450 A4 2.19084 -0.00008 0.00000 0.00075 0.00052 2.19137 A5 2.04439 0.00009 0.00000 -0.00020 -0.00009 2.04430 A6 2.04792 -0.00001 0.00000 -0.00052 -0.00041 2.04750 A7 1.05282 -0.00019 0.00000 -0.00690 -0.00719 1.04563 A8 2.12657 0.00024 0.00000 0.00124 0.00153 2.12810 A9 2.09886 0.00012 0.00000 0.00309 0.00160 2.10046 A10 1.07378 0.00043 0.00000 0.00794 0.00882 1.08260 A11 3.11181 0.00020 0.00000 0.01931 0.01930 3.13111 A12 2.05753 -0.00036 0.00000 -0.00441 -0.00324 2.05429 A13 1.05282 -0.00019 0.00000 -0.00690 -0.00719 1.04563 A14 3.11181 0.00020 0.00000 0.01931 0.01930 3.13111 A15 1.07378 0.00043 0.00000 0.00794 0.00882 1.08260 A16 2.09886 0.00012 0.00000 0.00309 0.00160 2.10046 A17 2.12657 0.00024 0.00000 0.00124 0.00153 2.12810 A18 2.05753 -0.00036 0.00000 -0.00441 -0.00324 2.05429 A19 2.19084 -0.00008 0.00000 0.00075 0.00052 2.19137 A20 2.04792 -0.00001 0.00000 -0.00052 -0.00041 2.04750 A21 2.04439 0.00009 0.00000 -0.00020 -0.00009 2.04430 A22 2.12210 -0.00025 0.00000 -0.00041 -0.00032 2.12179 A23 2.11636 0.00015 0.00000 0.00061 0.00052 2.11688 A24 2.04468 0.00011 0.00000 -0.00016 -0.00018 2.04450 A25 0.28811 0.00003 0.00000 -0.00216 -0.00205 0.28607 A26 1.82835 0.00012 0.00000 0.00310 0.00317 1.83152 A27 2.40993 -0.00022 0.00000 -0.00317 -0.00327 2.40666 A28 0.28811 0.00003 0.00000 -0.00216 -0.00205 0.28607 A29 2.40993 -0.00022 0.00000 -0.00317 -0.00327 2.40666 A30 1.82835 0.00012 0.00000 0.00310 0.00317 1.83152 D1 3.13579 0.00009 0.00000 -0.00249 -0.00246 3.13333 D2 -0.01478 0.00009 0.00000 0.00170 0.00167 -0.01311 D3 -0.01658 0.00018 0.00000 0.00191 0.00184 -0.01474 D4 3.11603 0.00018 0.00000 0.00611 0.00597 3.12200 D5 3.13066 0.00004 0.00000 -0.02058 -0.02054 3.11012 D6 3.12156 -0.00005 0.00000 0.00582 0.00588 3.12744 D7 -0.04328 0.00025 0.00000 0.00143 0.00084 -0.04243 D8 -0.00193 0.00004 0.00000 -0.02479 -0.02468 -0.02661 D9 -0.01103 -0.00005 0.00000 0.00161 0.00174 -0.00929 D10 3.10732 0.00026 0.00000 -0.00278 -0.00330 3.10402 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.21718 0.00009 0.00000 0.09195 0.09203 -1.12514 D13 0.00879 0.00008 0.00000 -0.02556 -0.02544 -0.01665 D14 -0.00879 -0.00008 0.00000 0.02556 0.02544 0.01665 D15 1.91562 0.00001 0.00000 0.11752 0.11747 2.03309 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.21718 -0.00009 0.00000 -0.09195 -0.09203 1.12514 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.91562 -0.00001 0.00000 -0.11752 -0.11747 -2.03309 D20 -3.13066 -0.00004 0.00000 0.02058 0.02054 -3.11012 D21 0.00193 -0.00004 0.00000 0.02479 0.02468 0.02661 D22 0.04328 -0.00025 0.00000 -0.00143 -0.00084 0.04243 D23 -3.10732 -0.00026 0.00000 0.00278 0.00330 -3.10402 D24 -3.12156 0.00005 0.00000 -0.00582 -0.00588 -3.12744 D25 0.01103 0.00005 0.00000 -0.00161 -0.00174 0.00929 D26 0.01658 -0.00018 0.00000 -0.00191 -0.00184 0.01474 D27 -3.13579 -0.00009 0.00000 0.00249 0.00246 -3.13333 D28 -3.11603 -0.00018 0.00000 -0.00611 -0.00597 -3.12200 D29 0.01478 -0.00009 0.00000 -0.00170 -0.00167 0.01311 D30 -3.11841 -0.00009 0.00000 0.04369 0.04364 -3.07477 D31 0.01420 -0.00009 0.00000 0.04788 0.04777 0.06197 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -3.09089 -0.00035 0.00000 0.05312 0.05301 -3.03789 D34 0.02562 -0.00016 0.00000 0.04083 0.04077 0.06639 D35 -0.02562 0.00016 0.00000 -0.04083 -0.04077 -0.06639 D36 0.02508 -0.00019 0.00000 0.01229 0.01223 0.03731 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.09089 0.00035 0.00000 -0.05312 -0.05301 3.03789 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.02508 0.00019 0.00000 -0.01229 -0.01223 -0.03731 D41 3.11841 0.00009 0.00000 -0.04369 -0.04364 3.07477 D42 -0.01420 0.00009 0.00000 -0.04788 -0.04777 -0.06197 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.062658 0.001800 NO RMS Displacement 0.028457 0.001200 NO Predicted change in Energy=-1.570848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210998 0.358491 -0.217597 2 6 0 0.831523 0.291155 0.999032 3 6 0 1.553185 1.307815 1.588557 4 6 0 0.991754 -2.559844 3.722959 5 6 0 1.713416 -1.543184 4.312484 6 6 0 2.333941 -1.610520 5.529112 7 1 0 -0.326998 -0.478258 -0.614729 8 1 0 0.745194 -0.630735 1.542228 9 1 0 1.799745 -0.621294 3.769287 10 1 0 2.308618 -2.503045 6.123909 11 1 0 2.871937 -0.773770 5.926245 12 1 0 0.236321 1.251017 -0.812393 13 1 0 2.005074 1.195995 2.550868 14 1 0 1.699515 2.237695 1.073857 15 1 0 0.845424 -3.489723 4.237659 16 1 0 0.539865 -2.448024 2.760648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367396 0.000000 3 C 2.442309 1.379106 0.000000 4 C 4.965303 3.946346 4.453050 0.000000 5 C 5.137631 3.888637 3.946346 1.379106 0.000000 6 C 6.434948 5.137631 4.965303 2.442309 1.367396 7 H 1.071123 2.130351 3.402884 4.988752 5.438270 8 H 2.088281 1.073497 2.100707 2.921958 3.073163 9 H 4.402197 3.073163 2.921958 2.100707 1.073497 10 H 7.266574 6.021107 5.971830 2.738963 2.134680 11 H 6.790391 5.438270 4.988752 3.402884 2.130351 12 H 1.072859 2.134680 2.738963 5.971830 6.021107 13 H 3.403604 2.145729 1.068995 4.062873 3.269779 14 H 2.723038 2.132610 1.072849 5.525852 4.978347 15 H 5.921195 4.978347 5.525852 1.072849 2.132610 16 H 4.105438 3.269779 4.062873 1.068995 2.145729 6 7 8 9 10 6 C 0.000000 7 H 6.790391 0.000000 8 H 4.402197 2.413568 0.000000 9 H 2.088281 4.874741 2.464134 0.000000 10 H 1.072859 7.513686 5.190533 3.056826 0.000000 11 H 1.071123 7.287308 4.874741 2.413568 1.829424 12 H 7.266574 1.829424 3.056826 5.190533 8.154734 13 H 4.105438 4.273487 2.437539 2.197554 5.151860 14 H 5.921195 3.786090 3.059083 3.930548 6.953319 15 H 2.723038 5.830023 3.930548 3.059083 2.583100 16 H 3.403604 4.003073 2.197554 2.437539 3.800400 11 12 13 14 15 11 H 0.000000 12 H 7.513686 0.000000 13 H 4.003073 3.800400 0.000000 14 H 5.830023 2.583100 1.833049 0.000000 15 H 3.786090 6.953319 5.113317 6.598669 0.000000 16 H 4.273487 5.151860 3.933156 5.113317 1.833049 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061471 0.984506 -2.873355 2 6 0 -0.440946 0.917170 -1.656726 3 6 0 0.280715 1.933829 -1.067201 4 6 0 -0.280715 -1.933829 1.067201 5 6 0 0.440946 -0.917170 1.656726 6 6 0 1.061471 -0.984506 2.873355 7 1 0 -1.599468 0.147756 -3.270487 8 1 0 -0.527275 -0.004721 -1.113530 9 1 0 0.527275 0.004721 1.113530 10 1 0 1.036148 -1.877031 3.468151 11 1 0 1.599468 -0.147756 3.270487 12 1 0 -1.036148 1.877031 -3.468151 13 1 0 0.732605 1.822009 -0.104890 14 1 0 0.427045 2.863709 -1.581901 15 1 0 -0.427045 -2.863709 1.581901 16 1 0 -0.732605 -1.822009 0.104890 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6617828 1.0631121 0.9168522 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.3583240942 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458040228 A.U. after 10 cycles Convg = 0.9922D-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 0.000201600 -0.000714781 0.000815840 2 6 -0.000445081 0.000153581 0.000824390 3 6 -0.000124229 -0.002090400 -0.002367311 4 6 0.000124229 0.002090400 0.002367311 5 6 0.000445081 -0.000153581 -0.000824390 6 6 -0.000201600 0.000714781 -0.000815840 7 1 -0.000169597 0.000096921 0.000064154 8 1 -0.000003663 0.000400897 -0.000211055 9 1 0.000003663 -0.000400897 0.000211055 10 1 -0.000620852 -0.000010218 0.000137005 11 1 0.000169597 -0.000096921 -0.000064154 12 1 0.000620852 0.000010218 -0.000137005 13 1 0.000141166 0.000371007 -0.000030873 14 1 -0.000176472 0.001037762 0.001701460 15 1 0.000176472 -0.001037762 -0.001701460 16 1 -0.000141166 -0.000371007 0.000030873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367311 RMS 0.000839675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001122328 RMS 0.000210588 Search for a saddle point. Step number 63 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 61 62 63 Eigenvalues --- -0.00082 0.00230 0.00254 0.00383 0.00617 Eigenvalues --- 0.00756 0.00981 0.01277 0.01386 0.01710 Eigenvalues --- 0.01957 0.02353 0.02547 0.02629 0.03505 Eigenvalues --- 0.07088 0.07935 0.14423 0.15776 0.15989 Eigenvalues --- 0.15997 0.15998 0.16000 0.16008 0.16429 Eigenvalues --- 0.19793 0.21140 0.21399 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34477 Eigenvalues --- 0.34599 0.34652 0.38643 0.44398 0.48755 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00368 -0.00057 0.00024 -0.00431 -0.01267 R6 R7 R8 R9 R10 1 0.19732 -0.00053 0.00088 -0.00431 0.00088 R11 R12 R13 R14 R15 1 -0.00053 0.00368 -0.01267 0.00024 -0.00057 R16 A1 A2 A3 A4 1 -0.14829 0.00307 -0.00846 0.00544 -0.01246 A5 A6 A7 A8 A9 1 -0.00260 0.01507 -0.04545 -0.00473 -0.01619 A10 A11 A12 A13 A14 1 0.04376 0.14759 0.01959 -0.04545 0.14759 A15 A16 A17 A18 A19 1 0.04376 -0.01619 -0.00473 0.01959 -0.01246 A20 A21 A22 A23 A24 1 0.01507 -0.00260 -0.00846 0.00307 0.00544 A25 A26 A27 A28 A29 1 0.02972 -0.02309 0.01592 0.02972 0.01592 A30 D1 D2 D3 D4 1 -0.02309 0.05955 0.06125 0.06916 0.07086 D5 D6 D7 D8 D9 1 -0.11897 0.09249 0.03614 -0.12063 0.09083 D10 D11 D12 D13 D14 1 0.03448 0.00000 0.13079 -0.20286 0.20286 D15 D16 D17 D18 D19 1 0.33365 0.00000 -0.13079 0.00000 -0.33365 D20 D21 D22 D23 D24 1 0.11897 0.12063 -0.03614 -0.03448 -0.09249 D25 D26 D27 D28 D29 1 -0.09083 -0.06916 -0.05955 -0.07086 -0.06125 D30 D31 D32 D33 D34 1 0.24675 0.24845 0.00000 0.22849 0.16493 D35 D36 D37 D38 D39 1 -0.16493 0.06355 0.00000 -0.22849 0.00000 D40 D41 D42 1 -0.06355 -0.24675 -0.24845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04555 0.00368 0.00016 -0.00082 2 R2 0.00106 -0.00057 0.00000 0.00230 3 R3 0.00059 0.00024 -0.00040 0.00254 4 R4 -0.03667 -0.00431 0.00000 0.00383 5 R5 -0.00084 -0.01267 0.00011 0.00617 6 R6 0.68440 0.19732 0.00000 0.00756 7 R7 -0.00318 -0.00053 0.00000 0.00981 8 R8 -0.00245 0.00088 0.00000 0.01277 9 R9 -0.03667 -0.00431 0.00007 0.01386 10 R10 -0.00245 0.00088 0.00000 0.01710 11 R11 -0.00318 -0.00053 -0.00087 0.01957 12 R12 -0.04555 0.00368 0.00000 0.02353 13 R13 -0.00084 -0.01267 -0.00014 0.02547 14 R14 0.00059 0.00024 -0.00082 0.02629 15 R15 0.00106 -0.00057 -0.00033 0.03505 16 R16 -0.51869 -0.14829 0.00094 0.07088 17 A1 0.02280 0.00307 0.00000 0.07935 18 A2 -0.03313 -0.00846 -0.00047 0.14423 19 A3 0.01044 0.00544 0.00030 0.15776 20 A4 -0.00864 -0.01246 0.00000 0.15989 21 A5 -0.00100 -0.00260 0.00000 0.15997 22 A6 0.00948 0.01507 0.00000 0.15998 23 A7 -0.13493 -0.04545 0.00000 0.16000 24 A8 -0.07094 -0.00473 0.00019 0.16008 25 A9 0.11190 -0.01619 -0.00050 0.16429 26 A10 0.06479 0.04376 0.00000 0.19793 27 A11 0.05349 0.14759 0.00000 0.21140 28 A12 -0.04097 0.01959 -0.00019 0.21399 29 A13 -0.13493 -0.04545 0.00000 0.34280 30 A14 0.05349 0.14759 -0.00005 0.34431 31 A15 0.06479 0.04376 0.00000 0.34435 32 A16 0.11190 -0.01619 0.00000 0.34435 33 A17 -0.07094 -0.00473 0.00000 0.34440 34 A18 -0.04097 0.01959 0.00000 0.34440 35 A19 -0.00864 -0.01246 0.00031 0.34477 36 A20 0.00948 0.01507 0.00000 0.34599 37 A21 -0.00100 -0.00260 -0.00058 0.34652 38 A22 -0.03313 -0.00846 -0.00002 0.38643 39 A23 0.02280 0.00307 0.00009 0.44398 40 A24 0.01044 0.00544 -0.00043 0.48755 41 A25 0.10833 0.02972 0.00000 0.49094 42 A26 -0.08349 -0.02309 0.00000 0.49094 43 A27 0.07250 0.01592 0.000001000.00000 44 A28 0.10833 0.02972 0.000001000.00000 45 A29 0.07250 0.01592 0.000001000.00000 46 A30 -0.08349 -0.02309 0.000001000.00000 47 D1 0.03032 0.05955 0.000001000.00000 48 D2 -0.00954 0.06125 0.000001000.00000 49 D3 0.05314 0.06916 0.000001000.00000 50 D4 0.01329 0.07086 0.000001000.00000 51 D5 -0.06967 -0.11897 0.000001000.00000 52 D6 -0.01336 0.09249 0.000001000.00000 53 D7 -0.01459 0.03614 0.000001000.00000 54 D8 -0.02972 -0.12063 0.000001000.00000 55 D9 0.02659 0.09083 0.000001000.00000 56 D10 0.02536 0.03448 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02469 0.13079 0.000001000.00000 59 D13 -0.05427 -0.20286 0.000001000.00000 60 D14 0.05427 0.20286 0.000001000.00000 61 D15 0.02958 0.33365 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02469 -0.13079 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.02958 -0.33365 0.000001000.00000 66 D20 0.06967 0.11897 0.000001000.00000 67 D21 0.02972 0.12063 0.000001000.00000 68 D22 0.01459 -0.03614 0.000001000.00000 69 D23 -0.02536 -0.03448 0.000001000.00000 70 D24 0.01336 -0.09249 0.000001000.00000 71 D25 -0.02659 -0.09083 0.000001000.00000 72 D26 -0.05314 -0.06916 0.000001000.00000 73 D27 -0.03032 -0.05955 0.000001000.00000 74 D28 -0.01329 -0.07086 0.000001000.00000 75 D29 0.00954 -0.06125 0.000001000.00000 76 D30 0.12650 0.24675 0.000001000.00000 77 D31 0.08664 0.24845 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10386 0.22849 0.000001000.00000 80 D34 0.08261 0.16493 0.000001000.00000 81 D35 -0.08261 -0.16493 0.000001000.00000 82 D36 0.02125 0.06355 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10386 -0.22849 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.02125 -0.06355 0.000001000.00000 87 D41 -0.12650 -0.24675 0.000001000.00000 88 D42 -0.08664 -0.24845 0.000001000.00000 RFO step: Lambda0=3.163716617D-05 Lambda=-1.46531204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02927615 RMS(Int)= 0.00217672 Iteration 2 RMS(Cart)= 0.00048286 RMS(Int)= 0.00016842 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00016747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58400 0.00008 0.00000 -0.00251 -0.00264 2.58136 R2 2.02413 -0.00001 0.00000 0.00010 0.00010 2.02423 R3 2.02741 0.00010 0.00000 -0.00021 -0.00021 2.02720 R4 2.60613 -0.00030 0.00000 0.00020 0.00019 2.60632 R5 2.02862 -0.00045 0.00000 0.00197 0.00197 2.03058 R6 8.41505 -0.00020 0.00000 -0.11950 -0.11963 8.29542 R7 2.02011 -0.00001 0.00000 -0.00004 -0.00004 2.02007 R8 2.02739 0.00006 0.00000 -0.00013 -0.00013 2.02726 R9 2.60613 -0.00030 0.00000 0.00020 0.00019 2.60632 R10 2.02739 0.00006 0.00000 -0.00013 -0.00013 2.02726 R11 2.02011 -0.00001 0.00000 -0.00004 -0.00004 2.02007 R12 2.58400 0.00008 0.00000 -0.00251 -0.00264 2.58136 R13 2.02862 -0.00045 0.00000 0.00197 0.00197 2.03058 R14 2.02741 0.00010 0.00000 -0.00021 -0.00021 2.02720 R15 2.02413 -0.00001 0.00000 0.00010 0.00010 2.02423 R16 12.16029 -0.00112 0.00000 -0.06226 -0.06211 12.09818 A1 2.11688 0.00011 0.00000 0.00030 0.00028 2.11716 A2 2.12179 -0.00021 0.00000 0.00069 0.00073 2.12252 A3 2.04450 0.00010 0.00000 -0.00099 -0.00102 2.04348 A4 2.19137 -0.00013 0.00000 0.00466 0.00462 2.19599 A5 2.04430 0.00006 0.00000 0.00037 0.00038 2.04469 A6 2.04750 0.00007 0.00000 -0.00502 -0.00500 2.04250 A7 1.04563 -0.00018 0.00000 0.00388 0.00409 1.04971 A8 2.12810 0.00019 0.00000 0.00138 0.00100 2.12910 A9 2.10046 0.00005 0.00000 0.01094 0.01113 2.11159 A10 1.08260 0.00037 0.00000 -0.00323 -0.00275 1.07985 A11 3.13111 0.00030 0.00000 -0.03428 -0.03414 3.09697 A12 2.05429 -0.00024 0.00000 -0.01197 -0.01186 2.04243 A13 1.04563 -0.00018 0.00000 0.00388 0.00409 1.04971 A14 3.13111 0.00030 0.00000 -0.03428 -0.03414 3.09697 A15 1.08260 0.00037 0.00000 -0.00323 -0.00275 1.07985 A16 2.10046 0.00005 0.00000 0.01094 0.01113 2.11159 A17 2.12810 0.00019 0.00000 0.00138 0.00100 2.12910 A18 2.05429 -0.00024 0.00000 -0.01197 -0.01186 2.04243 A19 2.19137 -0.00013 0.00000 0.00466 0.00462 2.19599 A20 2.04750 0.00007 0.00000 -0.00502 -0.00500 2.04250 A21 2.04430 0.00006 0.00000 0.00037 0.00038 2.04469 A22 2.12179 -0.00021 0.00000 0.00069 0.00073 2.12252 A23 2.11688 0.00011 0.00000 0.00030 0.00028 2.11716 A24 2.04450 0.00010 0.00000 -0.00099 -0.00102 2.04348 A25 0.28607 0.00004 0.00000 -0.00731 -0.00701 0.27906 A26 1.83152 0.00007 0.00000 0.00669 0.00667 1.83819 A27 2.40666 -0.00017 0.00000 -0.00520 -0.00528 2.40138 A28 0.28607 0.00004 0.00000 -0.00731 -0.00701 0.27906 A29 2.40666 -0.00017 0.00000 -0.00520 -0.00528 2.40138 A30 1.83152 0.00007 0.00000 0.00669 0.00667 1.83819 D1 3.13333 0.00017 0.00000 -0.01405 -0.01414 3.11919 D2 -0.01311 0.00015 0.00000 -0.01264 -0.01283 -0.02594 D3 -0.01474 0.00022 0.00000 -0.01491 -0.01475 -0.02949 D4 3.12200 0.00020 0.00000 -0.01350 -0.01344 3.10857 D5 3.11012 0.00000 0.00000 0.02991 0.02949 3.13961 D6 3.12744 -0.00001 0.00000 -0.02098 -0.02116 3.10628 D7 -0.04243 0.00032 0.00000 -0.00588 -0.00598 -0.04841 D8 -0.02661 0.00003 0.00000 0.02848 0.02816 0.00155 D9 -0.00929 0.00002 0.00000 -0.02240 -0.02248 -0.03177 D10 3.10402 0.00034 0.00000 -0.00730 -0.00730 3.09672 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.12514 0.00003 0.00000 0.02354 0.02344 -1.10170 D13 -0.01665 0.00002 0.00000 0.04888 0.04869 0.03205 D14 0.01665 -0.00002 0.00000 -0.04888 -0.04869 -0.03205 D15 2.03309 0.00001 0.00000 -0.02535 -0.02525 2.00784 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.12514 -0.00003 0.00000 -0.02354 -0.02344 1.10170 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -2.03309 -0.00001 0.00000 0.02535 0.02525 -2.00784 D20 -3.11012 0.00000 0.00000 -0.02991 -0.02949 -3.13961 D21 0.02661 -0.00003 0.00000 -0.02848 -0.02816 -0.00155 D22 0.04243 -0.00032 0.00000 0.00588 0.00598 0.04841 D23 -3.10402 -0.00034 0.00000 0.00730 0.00730 -3.09672 D24 -3.12744 0.00001 0.00000 0.02098 0.02116 -3.10628 D25 0.00929 -0.00002 0.00000 0.02240 0.02248 0.03177 D26 0.01474 -0.00022 0.00000 0.01491 0.01475 0.02949 D27 -3.13333 -0.00017 0.00000 0.01405 0.01414 -3.11919 D28 -3.12200 -0.00020 0.00000 0.01350 0.01344 -3.10857 D29 0.01311 -0.00015 0.00000 0.01264 0.01283 0.02594 D30 -3.07477 -0.00002 0.00000 -0.06236 -0.06253 -3.13730 D31 0.06197 -0.00004 0.00000 -0.06095 -0.06122 0.00075 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.03789 -0.00031 0.00000 -0.06106 -0.06105 -3.09894 D34 0.06639 -0.00017 0.00000 -0.04260 -0.04275 0.02364 D35 -0.06639 0.00017 0.00000 0.04260 0.04275 -0.02364 D36 0.03731 -0.00014 0.00000 -0.01847 -0.01830 0.01901 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 3.03789 0.00031 0.00000 0.06106 0.06105 3.09894 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.03731 0.00014 0.00000 0.01847 0.01830 -0.01901 D41 3.07477 0.00002 0.00000 0.06236 0.06253 3.13730 D42 -0.06197 0.00004 0.00000 0.06095 0.06122 -0.00075 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.071201 0.001800 NO RMS Displacement 0.029613 0.001200 NO Predicted change in Energy=-5.971270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211255 0.344185 -0.204172 2 6 0 0.815622 0.278600 1.019099 3 6 0 1.549588 1.284692 1.611788 4 6 0 0.995351 -2.536720 3.699727 5 6 0 1.729317 -1.530628 4.292417 6 6 0 2.333684 -1.596213 5.515688 7 1 0 -0.326278 -0.491217 -0.604898 8 1 0 0.707585 -0.637045 1.570964 9 1 0 1.837353 -0.614984 3.740552 10 1 0 2.297134 -2.485904 6.113936 11 1 0 2.871217 -0.760812 5.916413 12 1 0 0.247805 1.233875 -0.802420 13 1 0 1.970712 1.178357 2.588546 14 1 0 1.732092 2.209912 1.100396 15 1 0 0.812846 -3.461940 4.211120 16 1 0 0.574226 -2.430386 2.722970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365999 0.000000 3 C 2.444054 1.379206 0.000000 4 C 4.914759 3.891542 4.389745 0.000000 5 C 5.102818 3.850034 3.891542 1.379206 0.000000 6 C 6.402082 5.102818 4.914759 2.444054 1.365999 7 H 1.071176 2.129299 3.403883 4.945764 5.411981 8 H 2.088125 1.074538 2.098501 2.867614 3.041173 9 H 4.373220 3.041173 2.867614 2.098501 1.074538 10 H 7.230407 5.982869 5.919928 2.743287 2.133752 11 H 6.764465 5.411981 4.945764 3.403883 2.129299 12 H 1.072747 2.133752 2.743287 5.919928 5.982869 13 H 3.404528 2.146384 1.068976 3.998481 3.209369 14 H 2.737843 2.139274 1.072782 5.461669 4.917382 15 H 5.860316 4.917382 5.461669 1.072782 2.139274 16 H 4.049463 3.209369 3.998481 1.068976 2.146384 6 7 8 9 10 6 C 0.000000 7 H 6.764465 0.000000 8 H 4.373220 2.413403 0.000000 9 H 2.088125 4.855878 2.446216 0.000000 10 H 1.072747 7.483568 5.155923 3.056909 0.000000 11 H 1.071176 7.268023 4.855878 2.413403 1.828806 12 H 7.230407 1.828806 3.056909 5.155923 8.116187 13 H 4.049463 4.273374 2.434471 2.135644 5.095266 14 H 5.860316 3.800133 3.062059 3.868015 6.892426 15 H 2.737843 5.772073 3.868015 3.062059 2.603164 16 H 3.404528 3.955500 2.135644 2.434471 3.803964 11 12 13 14 15 11 H 0.000000 12 H 7.483568 0.000000 13 H 3.955500 3.803964 0.000000 14 H 5.772073 2.603164 1.826372 0.000000 15 H 3.800133 6.892426 5.050322 6.533874 0.000000 16 H 4.273374 5.095266 3.871856 5.050322 1.826372 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061215 0.970199 -2.859930 2 6 0 -0.456848 0.904614 -1.636659 3 6 0 0.277118 1.910706 -1.043970 4 6 0 -0.277118 -1.910706 1.043970 5 6 0 0.456848 -0.904614 1.636659 6 6 0 1.061215 -0.970199 2.859930 7 1 0 -1.598748 0.134797 -3.260655 8 1 0 -0.564884 -0.011030 -1.084794 9 1 0 0.564884 0.011030 1.084794 10 1 0 1.024664 -1.859890 3.458178 11 1 0 1.598748 -0.134797 3.260655 12 1 0 -1.024664 1.859890 -3.458178 13 1 0 0.698243 1.804371 -0.067212 14 1 0 0.459623 2.835926 -1.555362 15 1 0 -0.459623 -2.835926 1.555362 16 1 0 -0.698243 -1.804371 0.067212 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7120275 1.0819862 0.9318101 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.0110957866 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.458103844 A.U. after 10 cycles Convg = 0.7117D-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 0.000037629 -0.000471101 -0.000168009 2 6 0.000213560 -0.000737009 0.002146736 3 6 -0.000064737 -0.000672802 -0.001012457 4 6 0.000064737 0.000672802 0.001012457 5 6 -0.000213560 0.000737009 -0.002146736 6 6 -0.000037629 0.000471101 0.000168009 7 1 -0.000339098 0.000152936 0.000243767 8 1 -0.000334667 0.001399306 -0.000897684 9 1 0.000334667 -0.001399306 0.000897684 10 1 -0.000797098 -0.000062027 0.000218843 11 1 0.000339098 -0.000152936 -0.000243767 12 1 0.000797098 0.000062027 -0.000218843 13 1 -0.000034769 -0.000186204 -0.000135540 14 1 -0.000646766 0.000495888 0.000363341 15 1 0.000646766 -0.000495888 -0.000363341 16 1 0.000034769 0.000186204 0.000135540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146736 RMS 0.000693483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001619776 RMS 0.000361395 Search for a saddle point. Step number 64 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 61 62 63 64 Eigenvalues --- -0.00099 0.00107 0.00237 0.00392 0.00738 Eigenvalues --- 0.00762 0.00981 0.01272 0.01427 0.01716 Eigenvalues --- 0.01869 0.02353 0.02565 0.02607 0.03518 Eigenvalues --- 0.07076 0.07933 0.14422 0.15786 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16013 0.16443 Eigenvalues --- 0.19822 0.21243 0.21481 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34482 Eigenvalues --- 0.34599 0.34672 0.38612 0.44345 0.48745 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00287 -0.00029 0.00062 -0.00153 -0.00619 R6 R7 R8 R9 R10 1 0.10865 -0.00041 0.00046 -0.00153 0.00046 R11 R12 R13 R14 R15 1 -0.00041 0.00287 -0.00619 0.00062 -0.00029 R16 A1 A2 A3 A4 1 -0.16263 0.00139 -0.00419 0.00287 -0.00817 A5 A6 A7 A8 A9 1 -0.00182 0.01003 -0.03928 0.00153 -0.01501 A10 A11 A12 A13 A14 1 0.03543 0.13945 0.01301 -0.03928 0.13945 A15 A16 A17 A18 A19 1 0.03543 -0.01501 0.00153 0.01301 -0.00817 A20 A21 A22 A23 A24 1 0.01003 -0.00182 -0.00419 0.00139 0.00287 A25 A26 A27 A28 A29 1 0.01980 -0.01699 0.01318 0.01980 0.01318 A30 D1 D2 D3 D4 1 -0.01699 0.03240 0.04421 0.04460 0.05641 D5 D6 D7 D8 D9 1 -0.11622 0.07664 0.03272 -0.12800 0.06486 D10 D11 D12 D13 D14 1 0.02095 0.00000 0.14547 -0.18611 0.18611 D15 D16 D17 D18 D19 1 0.33159 0.00000 -0.14547 0.00000 -0.33159 D20 D21 D22 D23 D24 1 0.11622 0.12800 -0.03272 -0.02095 -0.07664 D25 D26 D27 D28 D29 1 -0.06486 -0.04460 -0.03240 -0.05641 -0.04421 D30 D31 D32 D33 D34 1 0.25064 0.26245 0.00000 0.26098 0.19319 D35 D36 D37 D38 D39 1 -0.19319 0.06778 0.00000 -0.26098 0.00000 D40 D41 D42 1 -0.06778 -0.25064 -0.26245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03932 0.00287 -0.00007 -0.00099 2 R2 0.00095 -0.00029 -0.00047 0.00107 3 R3 0.00048 0.00062 0.00000 0.00237 4 R4 -0.04037 -0.00153 0.00000 0.00392 5 R5 -0.00086 -0.00619 0.00035 0.00738 6 R6 0.68524 0.10865 0.00000 0.00762 7 R7 -0.00327 -0.00041 0.00000 0.00981 8 R8 -0.00253 0.00046 0.00000 0.01272 9 R9 -0.04037 -0.00153 0.00050 0.01427 10 R10 -0.00253 0.00046 0.00000 0.01716 11 R11 -0.00327 -0.00041 -0.00039 0.01869 12 R12 -0.03932 0.00287 0.00000 0.02353 13 R13 -0.00086 -0.00619 -0.00003 0.02565 14 R14 0.00048 0.00062 0.00073 0.02607 15 R15 0.00095 -0.00029 -0.00052 0.03518 16 R16 -0.50966 -0.16263 0.00116 0.07076 17 A1 0.02574 0.00139 0.00000 0.07933 18 A2 -0.03486 -0.00419 -0.00049 0.14422 19 A3 0.00923 0.00287 0.00000 0.15786 20 A4 0.00188 -0.00817 0.00000 0.15992 21 A5 -0.00598 -0.00182 0.00000 0.15998 22 A6 0.00399 0.01003 0.00000 0.16000 23 A7 -0.13390 -0.03928 0.00000 0.16000 24 A8 -0.07385 0.00153 0.00052 0.16013 25 A9 0.11063 -0.01501 0.00041 0.16443 26 A10 0.05847 0.03543 0.00000 0.19822 27 A11 0.05127 0.13945 0.00000 0.21243 28 A12 -0.03685 0.01301 -0.00079 0.21481 29 A13 -0.13390 -0.03928 -0.00013 0.34280 30 A14 0.05127 0.13945 -0.00007 0.34431 31 A15 0.05847 0.03543 0.00000 0.34435 32 A16 0.11063 -0.01501 0.00000 0.34435 33 A17 -0.07385 0.00153 0.00000 0.34440 34 A18 -0.03685 0.01301 0.00000 0.34440 35 A19 0.00188 -0.00817 0.00096 0.34482 36 A20 0.00399 0.01003 0.00000 0.34599 37 A21 -0.00598 -0.00182 -0.00211 0.34672 38 A22 -0.03486 -0.00419 -0.00023 0.38612 39 A23 0.02574 0.00139 0.00002 0.44345 40 A24 0.00923 0.00287 -0.00137 0.48745 41 A25 0.11189 0.01980 0.00000 0.49094 42 A26 -0.08546 -0.01699 0.00000 0.49094 43 A27 0.07596 0.01318 0.000001000.00000 44 A28 0.11189 0.01980 0.000001000.00000 45 A29 0.07596 0.01318 0.000001000.00000 46 A30 -0.08546 -0.01699 0.000001000.00000 47 D1 0.03082 0.03240 0.000001000.00000 48 D2 -0.00649 0.04421 0.000001000.00000 49 D3 0.05041 0.04460 0.000001000.00000 50 D4 0.01310 0.05641 0.000001000.00000 51 D5 -0.06240 -0.11622 0.000001000.00000 52 D6 -0.00667 0.07664 0.000001000.00000 53 D7 -0.01274 0.03272 0.000001000.00000 54 D8 -0.02511 -0.12800 0.000001000.00000 55 D9 0.03062 0.06486 0.000001000.00000 56 D10 0.02455 0.02095 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02552 0.14547 0.000001000.00000 59 D13 -0.05312 -0.18611 0.000001000.00000 60 D14 0.05312 0.18611 0.000001000.00000 61 D15 0.02760 0.33159 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02552 -0.14547 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.02760 -0.33159 0.000001000.00000 66 D20 0.06240 0.11622 0.000001000.00000 67 D21 0.02511 0.12800 0.000001000.00000 68 D22 0.01274 -0.03272 0.000001000.00000 69 D23 -0.02455 -0.02095 0.000001000.00000 70 D24 0.00667 -0.07664 0.000001000.00000 71 D25 -0.03062 -0.06486 0.000001000.00000 72 D26 -0.05041 -0.04460 0.000001000.00000 73 D27 -0.03082 -0.03240 0.000001000.00000 74 D28 -0.01310 -0.05641 0.000001000.00000 75 D29 0.00649 -0.04421 0.000001000.00000 76 D30 0.13325 0.25064 0.000001000.00000 77 D31 0.09594 0.26245 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10910 0.26098 0.000001000.00000 80 D34 0.08981 0.19319 0.000001000.00000 81 D35 -0.08981 -0.19319 0.000001000.00000 82 D36 0.01929 0.06778 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10910 -0.26098 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01929 -0.06778 0.000001000.00000 87 D41 -0.13325 -0.25064 0.000001000.00000 88 D42 -0.09594 -0.26245 0.000001000.00000 RFO step: Lambda0=5.487054100D-06 Lambda=-2.79806068D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.02142676 RMS(Int)= 0.00099747 Iteration 2 RMS(Cart)= 0.00014330 RMS(Int)= 0.00007343 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58136 0.00014 0.00000 -0.00123 -0.00125 2.58012 R2 2.02423 -0.00004 0.00000 -0.00042 -0.00042 2.02381 R3 2.02720 0.00020 0.00000 -0.00087 -0.00087 2.02633 R4 2.60632 -0.00094 0.00000 -0.00390 -0.00393 2.60239 R5 2.03058 -0.00162 0.00000 -0.00817 -0.00817 2.02241 R6 8.29542 0.00007 0.00000 -0.08385 -0.08384 8.21158 R7 2.02007 -0.00012 0.00000 -0.00086 -0.00086 2.01921 R8 2.02726 0.00014 0.00000 0.00040 0.00040 2.02767 R9 2.60632 -0.00094 0.00000 -0.00390 -0.00393 2.60239 R10 2.02726 0.00014 0.00000 0.00040 0.00040 2.02767 R11 2.02007 -0.00012 0.00000 -0.00086 -0.00086 2.01921 R12 2.58136 0.00014 0.00000 -0.00123 -0.00125 2.58012 R13 2.03058 -0.00162 0.00000 -0.00817 -0.00817 2.02241 R14 2.02720 0.00020 0.00000 -0.00087 -0.00087 2.02633 R15 2.02423 -0.00004 0.00000 -0.00042 -0.00042 2.02381 R16 12.09818 -0.00027 0.00000 -0.07553 -0.07551 12.02267 A1 2.11716 0.00000 0.00000 0.00321 0.00312 2.12028 A2 2.12252 -0.00018 0.00000 -0.00563 -0.00552 2.11700 A3 2.04348 0.00018 0.00000 0.00242 0.00240 2.04588 A4 2.19599 -0.00044 0.00000 -0.00077 -0.00071 2.19528 A5 2.04469 -0.00010 0.00000 -0.00067 -0.00071 2.04398 A6 2.04250 0.00054 0.00000 0.00143 0.00139 2.04389 A7 1.04971 -0.00009 0.00000 -0.00275 -0.00274 1.04697 A8 2.12910 -0.00012 0.00000 -0.00359 -0.00363 2.12547 A9 2.11159 -0.00007 0.00000 0.00804 0.00813 2.11971 A10 1.07985 -0.00003 0.00000 -0.00105 -0.00108 1.07877 A11 3.09697 0.00038 0.00000 -0.00121 -0.00143 3.09555 A12 2.04243 0.00020 0.00000 -0.00452 -0.00458 2.03785 A13 1.04971 -0.00009 0.00000 -0.00275 -0.00274 1.04697 A14 3.09697 0.00038 0.00000 -0.00121 -0.00143 3.09555 A15 1.07985 -0.00003 0.00000 -0.00105 -0.00108 1.07877 A16 2.11159 -0.00007 0.00000 0.00804 0.00813 2.11971 A17 2.12910 -0.00012 0.00000 -0.00359 -0.00363 2.12547 A18 2.04243 0.00020 0.00000 -0.00452 -0.00458 2.03785 A19 2.19599 -0.00044 0.00000 -0.00077 -0.00071 2.19528 A20 2.04250 0.00054 0.00000 0.00143 0.00139 2.04389 A21 2.04469 -0.00010 0.00000 -0.00067 -0.00071 2.04398 A22 2.12252 -0.00018 0.00000 -0.00563 -0.00552 2.11700 A23 2.11716 0.00000 0.00000 0.00321 0.00312 2.12028 A24 2.04348 0.00018 0.00000 0.00242 0.00240 2.04588 A25 0.27906 -0.00008 0.00000 -0.00388 -0.00382 0.27524 A26 1.83819 0.00008 0.00000 0.00681 0.00688 1.84507 A27 2.40138 -0.00025 0.00000 -0.00901 -0.00915 2.39223 A28 0.27906 -0.00008 0.00000 -0.00388 -0.00382 0.27524 A29 2.40138 -0.00025 0.00000 -0.00901 -0.00915 2.39223 A30 1.83819 0.00008 0.00000 0.00681 0.00688 1.84507 D1 3.11919 0.00040 0.00000 0.01947 0.01941 3.13860 D2 -0.02594 0.00020 0.00000 0.01422 0.01418 -0.01176 D3 -0.02949 0.00039 0.00000 0.01979 0.01991 -0.00957 D4 3.10857 0.00019 0.00000 0.01454 0.01468 3.12325 D5 3.13961 -0.00002 0.00000 0.01001 0.00996 -3.13362 D6 3.10628 -0.00003 0.00000 0.01781 0.01779 3.12407 D7 -0.04841 0.00037 0.00000 0.01132 0.01147 -0.03695 D8 0.00155 0.00018 0.00000 0.01526 0.01520 0.01675 D9 -0.03177 0.00018 0.00000 0.02306 0.02302 -0.00875 D10 3.09672 0.00058 0.00000 0.01656 0.01670 3.11342 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.10170 0.00002 0.00000 0.11850 0.11847 -0.98324 D13 0.03205 0.00000 0.00000 -0.00741 -0.00746 0.02459 D14 -0.03205 0.00000 0.00000 0.00741 0.00746 -0.02459 D15 2.00784 0.00001 0.00000 0.12591 0.12592 2.13377 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.10170 -0.00002 0.00000 -0.11850 -0.11847 0.98324 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -2.00784 -0.00001 0.00000 -0.12591 -0.12592 -2.13377 D20 -3.13961 0.00002 0.00000 -0.01001 -0.00996 3.13362 D21 -0.00155 -0.00018 0.00000 -0.01526 -0.01520 -0.01675 D22 0.04841 -0.00037 0.00000 -0.01132 -0.01147 0.03695 D23 -3.09672 -0.00058 0.00000 -0.01656 -0.01670 -3.11342 D24 -3.10628 0.00003 0.00000 -0.01781 -0.01779 -3.12407 D25 0.03177 -0.00018 0.00000 -0.02306 -0.02302 0.00875 D26 0.02949 -0.00039 0.00000 -0.01979 -0.01991 0.00957 D27 -3.11919 -0.00040 0.00000 -0.01947 -0.01941 -3.13860 D28 -3.10857 -0.00019 0.00000 -0.01454 -0.01468 -3.12325 D29 0.02594 -0.00020 0.00000 -0.01422 -0.01418 0.01176 D30 -3.13730 0.00005 0.00000 -0.02158 -0.02165 3.12424 D31 0.00075 -0.00015 0.00000 -0.02683 -0.02688 -0.02613 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.09894 -0.00043 0.00000 -0.05253 -0.05242 3.13183 D34 0.02364 -0.00031 0.00000 -0.03637 -0.03637 -0.01273 D35 -0.02364 0.00031 0.00000 0.03637 0.03637 0.01273 D36 0.01901 -0.00013 0.00000 -0.01616 -0.01605 0.00296 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.09894 0.00043 0.00000 0.05253 0.05242 -3.13183 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.01901 0.00013 0.00000 0.01616 0.01605 -0.00296 D41 3.13730 -0.00005 0.00000 0.02158 0.02165 -3.12424 D42 -0.00075 0.00015 0.00000 0.02683 0.02688 0.02613 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.054794 0.001800 NO RMS Displacement 0.021438 0.001200 NO Predicted change in Energy=-1.457211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216023 0.329257 -0.188628 2 6 0 0.812688 0.265348 1.037772 3 6 0 1.544380 1.270193 1.630554 4 6 0 1.000558 -2.522221 3.680962 5 6 0 1.732251 -1.517376 4.273744 6 6 0 2.328916 -1.581285 5.500144 7 1 0 -0.336620 -0.497786 -0.585526 8 1 0 0.695014 -0.643413 1.590639 9 1 0 1.849924 -0.608615 3.720877 10 1 0 2.268138 -2.465469 6.103737 11 1 0 2.881559 -0.754242 5.897041 12 1 0 0.276801 1.213441 -0.792221 13 1 0 1.971580 1.156495 2.603337 14 1 0 1.727521 2.200463 1.128182 15 1 0 0.817417 -3.452491 4.183334 16 1 0 0.573359 -2.408524 2.708179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365338 0.000000 3 C 2.441171 1.377127 0.000000 4 C 4.870333 3.846075 4.345379 0.000000 5 C 5.061794 3.807258 3.846075 1.377127 0.000000 6 C 6.362122 5.061794 4.870333 2.441171 1.365338 7 H 1.070954 2.130347 3.402194 4.908085 5.378875 8 H 2.083581 1.070213 2.094016 2.827141 3.006447 9 H 4.339754 3.006447 2.827141 2.094016 1.070213 10 H 7.184394 5.936304 5.872680 2.734926 2.129538 11 H 6.731599 5.378875 4.908085 3.402194 2.130347 12 H 1.072288 2.129538 2.734926 5.872680 5.936304 13 H 3.400201 2.142001 1.068519 3.954379 3.161823 14 H 2.742267 2.142374 1.072996 5.417463 4.870001 15 H 5.811827 4.870001 5.417463 1.072996 2.142374 16 H 4.001827 3.161823 3.954379 1.068519 2.142001 6 7 8 9 10 6 C 0.000000 7 H 6.731599 0.000000 8 H 4.339754 2.412710 0.000000 9 H 2.083581 4.830980 2.423416 0.000000 10 H 1.072288 7.443304 5.114945 3.049727 0.000000 11 H 1.070954 7.241970 4.830980 2.412710 1.829565 12 H 7.184394 1.829565 3.049727 5.114945 8.065609 13 H 4.001827 4.270044 2.427931 2.092680 5.045729 14 H 5.811827 3.804999 3.060648 3.824653 6.842466 15 H 2.742267 5.727487 3.824653 3.060648 2.601298 16 H 3.400201 3.915031 2.092680 2.427931 3.795436 11 12 13 14 15 11 H 0.000000 12 H 7.443304 0.000000 13 H 3.915031 3.795436 0.000000 14 H 5.727487 2.601298 1.823599 0.000000 15 H 3.804999 6.842466 5.007119 6.489848 0.000000 16 H 4.270044 5.045729 3.830845 5.007119 1.823599 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056446 0.955271 -2.844386 2 6 0 -0.459782 0.891362 -1.617986 3 6 0 0.271911 1.896207 -1.025204 4 6 0 -0.271911 -1.896207 1.025204 5 6 0 0.459782 -0.891362 1.617986 6 6 0 1.056446 -0.955271 2.844386 7 1 0 -1.609090 0.128228 -3.241284 8 1 0 -0.577455 -0.017399 -1.065119 9 1 0 0.577455 0.017399 1.065119 10 1 0 0.995668 -1.839455 3.447979 11 1 0 1.609090 -0.128228 3.241284 12 1 0 -0.995668 1.839455 -3.447979 13 1 0 0.699110 1.782510 -0.052421 14 1 0 0.455052 2.826477 -1.527576 15 1 0 -0.455052 -2.826477 1.527576 16 1 0 -0.699110 -1.782510 0.052421 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7484221 1.1009721 0.9465660 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.7480372983 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.458190404 A.U. after 10 cycles Convg = 0.8472D-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 0.000008917 0.000133062 -0.000621250 2 6 -0.000934625 0.000607430 0.000082984 3 6 0.002006128 0.000423944 0.000232588 4 6 -0.002006128 -0.000423944 -0.000232588 5 6 0.000934625 -0.000607430 -0.000082984 6 6 -0.000008917 -0.000133062 0.000621250 7 1 -0.000005631 -0.000088020 0.000078812 8 1 -0.000399198 -0.000927278 0.000638162 9 1 0.000399198 0.000927278 -0.000638162 10 1 -0.000105898 -0.000292080 0.000673676 11 1 0.000005631 0.000088020 -0.000078812 12 1 0.000105898 0.000292080 -0.000673676 13 1 -0.000181510 0.000206696 0.000288069 14 1 -0.000936222 -0.000033988 -0.000241926 15 1 0.000936222 0.000033988 0.000241926 16 1 0.000181510 -0.000206696 -0.000288069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006128 RMS 0.000612275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001160954 RMS 0.000308170 Search for a saddle point. Step number 65 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 Eigenvalues --- -0.00127 0.00139 0.00236 0.00396 0.00749 Eigenvalues --- 0.00766 0.00980 0.01270 0.01419 0.01715 Eigenvalues --- 0.01892 0.02353 0.02573 0.02620 0.03524 Eigenvalues --- 0.07805 0.08715 0.14432 0.15789 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16440 Eigenvalues --- 0.19846 0.21250 0.21495 0.34280 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34490 Eigenvalues --- 0.34599 0.34706 0.38630 0.44334 0.48738 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00237 -0.00032 -0.00012 -0.00214 -0.00701 R6 R7 R8 R9 R10 1 0.23243 -0.00051 0.00096 -0.00214 0.00096 R11 R12 R13 R14 R15 1 -0.00051 0.00237 -0.00701 -0.00012 -0.00032 R16 A1 A2 A3 A4 1 -0.13757 0.00058 -0.00477 0.00416 -0.00742 A5 A6 A7 A8 A9 1 -0.00344 0.01092 -0.04814 0.00021 -0.02256 A10 A11 A12 A13 A14 1 0.04421 0.13143 0.02131 -0.04814 0.13143 A15 A16 A17 A18 A19 1 0.04421 -0.02256 0.00021 0.02131 -0.00742 A20 A21 A22 A23 A24 1 0.01092 -0.00344 -0.00477 0.00058 0.00416 A25 A26 A27 A28 A29 1 0.03073 -0.03100 0.02663 0.03073 0.02663 A30 D1 D2 D3 D4 1 -0.03100 0.03870 0.04633 0.03348 0.04111 D5 D6 D7 D8 D9 1 -0.12980 0.06401 -0.00121 -0.13736 0.05644 D10 D11 D12 D13 D14 1 -0.00878 0.00000 -0.00843 -0.18750 0.18750 D15 D16 D17 D18 D19 1 0.17907 0.00000 0.00843 0.00000 -0.17907 D20 D21 D22 D23 D24 1 0.12980 0.13736 0.00121 0.00878 -0.06401 D25 D26 D27 D28 D29 1 -0.05644 -0.03348 -0.03870 -0.04111 -0.04633 D30 D31 D32 D33 D34 1 0.28417 0.29181 0.00000 0.31418 0.21758 D35 D36 D37 D38 D39 1 -0.21758 0.09660 0.00000 -0.31418 0.00000 D40 D41 D42 1 -0.09660 -0.28417 -0.29181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03559 0.00237 -0.00029 -0.00127 2 R2 0.00090 -0.00032 0.00002 0.00139 3 R3 0.00043 -0.00012 0.00000 0.00236 4 R4 -0.04106 -0.00214 0.00000 0.00396 5 R5 -0.00111 -0.00701 0.00048 0.00749 6 R6 0.68429 0.23243 0.00000 0.00766 7 R7 -0.00331 -0.00051 0.00000 0.00980 8 R8 -0.00253 0.00096 0.00000 0.01270 9 R9 -0.04106 -0.00214 -0.00012 0.01419 10 R10 -0.00253 0.00096 0.00000 0.01715 11 R11 -0.00331 -0.00051 0.00034 0.01892 12 R12 -0.03559 0.00237 0.00000 0.02353 13 R13 -0.00111 -0.00701 -0.00026 0.02573 14 R14 0.00043 -0.00012 0.00008 0.02620 15 R15 0.00090 -0.00032 0.00008 0.03524 16 R16 -0.50923 -0.13757 0.00157 0.07805 17 A1 0.02738 0.00058 0.00000 0.08715 18 A2 -0.03578 -0.00477 0.00065 0.14432 19 A3 0.00849 0.00416 0.00004 0.15789 20 A4 0.00475 -0.00742 0.00000 0.15995 21 A5 -0.00788 -0.00344 0.00000 0.15999 22 A6 0.00286 0.01092 0.00000 0.16000 23 A7 -0.13456 -0.04814 0.00000 0.16000 24 A8 -0.07163 0.00021 0.00022 0.16012 25 A9 0.10364 -0.02256 -0.00005 0.16440 26 A10 0.06174 0.04421 0.00000 0.19846 27 A11 0.05597 0.13143 0.00000 0.21250 28 A12 -0.03206 0.02131 -0.00031 0.21495 29 A13 -0.13456 -0.04814 0.00024 0.34280 30 A14 0.05597 0.13143 -0.00006 0.34431 31 A15 0.06174 0.04421 0.00000 0.34435 32 A16 0.10364 -0.02256 0.00000 0.34435 33 A17 -0.07163 0.00021 0.00000 0.34440 34 A18 -0.03206 0.02131 0.00000 0.34440 35 A19 0.00475 -0.00742 -0.00066 0.34490 36 A20 0.00286 0.01092 0.00000 0.34599 37 A21 -0.00788 -0.00344 0.00136 0.34706 38 A22 -0.03578 -0.00477 0.00143 0.38630 39 A23 0.02738 0.00058 0.00028 0.44334 40 A24 0.00849 0.00416 0.00059 0.48738 41 A25 0.11297 0.03073 0.00000 0.49094 42 A26 -0.08594 -0.03100 0.00000 0.49094 43 A27 0.07742 0.02663 0.000001000.00000 44 A28 0.11297 0.03073 0.000001000.00000 45 A29 0.07742 0.02663 0.000001000.00000 46 A30 -0.08594 -0.03100 0.000001000.00000 47 D1 0.03266 0.03870 0.000001000.00000 48 D2 -0.00362 0.04633 0.000001000.00000 49 D3 0.04853 0.03348 0.000001000.00000 50 D4 0.01225 0.04111 0.000001000.00000 51 D5 -0.05976 -0.12980 0.000001000.00000 52 D6 -0.00472 0.06401 0.000001000.00000 53 D7 -0.00865 -0.00121 0.000001000.00000 54 D8 -0.02343 -0.13736 0.000001000.00000 55 D9 0.03161 0.05644 0.000001000.00000 56 D10 0.02768 -0.00878 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02157 -0.00843 0.000001000.00000 59 D13 -0.05280 -0.18750 0.000001000.00000 60 D14 0.05280 0.18750 0.000001000.00000 61 D15 0.03123 0.17907 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02157 0.00843 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.03123 -0.17907 0.000001000.00000 66 D20 0.05976 0.12980 0.000001000.00000 67 D21 0.02343 0.13736 0.000001000.00000 68 D22 0.00865 0.00121 0.000001000.00000 69 D23 -0.02768 0.00878 0.000001000.00000 70 D24 0.00472 -0.06401 0.000001000.00000 71 D25 -0.03161 -0.05644 0.000001000.00000 72 D26 -0.04853 -0.03348 0.000001000.00000 73 D27 -0.03266 -0.03870 0.000001000.00000 74 D28 -0.01225 -0.04111 0.000001000.00000 75 D29 0.00362 -0.04633 0.000001000.00000 76 D30 0.13616 0.28417 0.000001000.00000 77 D31 0.09988 0.29181 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10890 0.31418 0.000001000.00000 80 D34 0.09221 0.21758 0.000001000.00000 81 D35 -0.09221 -0.21758 0.000001000.00000 82 D36 0.01669 0.09660 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10890 -0.31418 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01669 -0.09660 0.000001000.00000 87 D41 -0.13616 -0.28417 0.000001000.00000 88 D42 -0.09988 -0.29181 0.000001000.00000 RFO step: Lambda0=6.251175668D-05 Lambda=-8.97910536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01720136 RMS(Int)= 0.00760817 Iteration 2 RMS(Cart)= 0.00683468 RMS(Int)= 0.00196676 Iteration 3 RMS(Cart)= 0.00108145 RMS(Int)= 0.00032539 Iteration 4 RMS(Cart)= 0.00017179 RMS(Int)= 0.00027734 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00027733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58012 0.00042 0.00000 0.00227 0.00244 2.58255 R2 2.02381 0.00004 0.00000 0.00009 0.00009 2.02390 R3 2.02633 0.00063 0.00000 0.00103 0.00103 2.02736 R4 2.60239 0.00064 0.00000 0.00116 0.00125 2.60364 R5 2.02241 0.00116 0.00000 0.00172 0.00172 2.02413 R6 8.21158 0.00014 0.00000 0.09511 0.09520 8.30677 R7 2.01921 0.00017 0.00000 0.00050 0.00050 2.01971 R8 2.02767 -0.00008 0.00000 -0.00024 -0.00024 2.02743 R9 2.60239 0.00064 0.00000 0.00116 0.00125 2.60364 R10 2.02767 -0.00008 0.00000 -0.00024 -0.00024 2.02743 R11 2.01921 0.00017 0.00000 0.00050 0.00050 2.01971 R12 2.58012 0.00042 0.00000 0.00227 0.00244 2.58255 R13 2.02241 0.00116 0.00000 0.00172 0.00172 2.02413 R14 2.02633 0.00063 0.00000 0.00103 0.00103 2.02736 R15 2.02381 0.00004 0.00000 0.00009 0.00009 2.02390 R16 12.02267 0.00067 0.00000 0.00149 0.00132 12.02399 A1 2.12028 -0.00022 0.00000 -0.00037 -0.00044 2.11984 A2 2.11700 0.00031 0.00000 0.00065 0.00070 2.11771 A3 2.04588 -0.00009 0.00000 -0.00024 -0.00025 2.04563 A4 2.19528 -0.00012 0.00000 -0.00337 -0.00355 2.19173 A5 2.04398 -0.00004 0.00000 -0.00022 -0.00014 2.04384 A6 2.04389 0.00015 0.00000 0.00362 0.00371 2.04760 A7 1.04697 -0.00013 0.00000 -0.01112 -0.01109 1.03588 A8 2.12547 0.00009 0.00000 0.00127 0.00122 2.12668 A9 2.11971 -0.00017 0.00000 -0.00918 -0.00987 2.10984 A10 1.07877 0.00023 0.00000 0.01143 0.01220 1.09097 A11 3.09555 0.00057 0.00000 0.03839 0.03865 3.13420 A12 2.03785 0.00009 0.00000 0.00779 0.00851 2.04636 A13 1.04697 -0.00013 0.00000 -0.01112 -0.01109 1.03588 A14 3.09555 0.00057 0.00000 0.03839 0.03865 3.13420 A15 1.07877 0.00023 0.00000 0.01143 0.01220 1.09097 A16 2.11971 -0.00017 0.00000 -0.00918 -0.00987 2.10984 A17 2.12547 0.00009 0.00000 0.00127 0.00122 2.12668 A18 2.03785 0.00009 0.00000 0.00779 0.00851 2.04636 A19 2.19528 -0.00012 0.00000 -0.00337 -0.00355 2.19173 A20 2.04389 0.00015 0.00000 0.00362 0.00371 2.04760 A21 2.04398 -0.00004 0.00000 -0.00022 -0.00014 2.04384 A22 2.11700 0.00031 0.00000 0.00065 0.00070 2.11771 A23 2.12028 -0.00022 0.00000 -0.00037 -0.00044 2.11984 A24 2.04588 -0.00009 0.00000 -0.00024 -0.00025 2.04563 A25 0.27524 -0.00012 0.00000 0.00847 0.00870 0.28394 A26 1.84507 -0.00010 0.00000 -0.00902 -0.00897 1.83610 A27 2.39223 0.00019 0.00000 0.00924 0.00917 2.40140 A28 0.27524 -0.00012 0.00000 0.00847 0.00870 0.28394 A29 2.39223 0.00019 0.00000 0.00924 0.00917 2.40140 A30 1.84507 -0.00010 0.00000 -0.00902 -0.00897 1.83610 D1 3.13860 0.00001 0.00000 0.00135 0.00124 3.13984 D2 -0.01176 0.00001 0.00000 0.00511 0.00482 -0.00695 D3 -0.00957 0.00006 0.00000 0.01012 0.01031 0.00074 D4 3.12325 0.00007 0.00000 0.01388 0.01389 3.13714 D5 -3.13362 0.00003 0.00000 -0.02529 -0.02580 3.12376 D6 3.12407 -0.00015 0.00000 0.01992 0.01979 -3.13933 D7 -0.03695 0.00060 0.00000 0.01261 0.01198 -0.02497 D8 0.01675 0.00003 0.00000 -0.02903 -0.02937 -0.01263 D9 -0.00875 -0.00016 0.00000 0.01618 0.01622 0.00747 D10 3.11342 0.00060 0.00000 0.00887 0.00841 3.12183 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.98324 0.00007 0.00000 0.00643 0.00641 -0.97683 D13 0.02459 0.00018 0.00000 -0.04377 -0.04383 -0.01924 D14 -0.02459 -0.00018 0.00000 0.04377 0.04383 0.01924 D15 2.13377 -0.00011 0.00000 0.05020 0.05024 2.18401 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.98324 -0.00007 0.00000 -0.00643 -0.00641 0.97683 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -2.13377 0.00011 0.00000 -0.05020 -0.05024 -2.18401 D20 3.13362 -0.00003 0.00000 0.02529 0.02580 -3.12376 D21 -0.01675 -0.00003 0.00000 0.02903 0.02937 0.01263 D22 0.03695 -0.00060 0.00000 -0.01261 -0.01198 0.02497 D23 -3.11342 -0.00060 0.00000 -0.00887 -0.00841 -3.12183 D24 -3.12407 0.00015 0.00000 -0.01992 -0.01979 3.13933 D25 0.00875 0.00016 0.00000 -0.01618 -0.01622 -0.00747 D26 0.00957 -0.00006 0.00000 -0.01012 -0.01031 -0.00074 D27 -3.13860 -0.00001 0.00000 -0.00135 -0.00124 -3.13984 D28 -3.12325 -0.00007 0.00000 -0.01388 -0.01389 -3.13714 D29 0.01176 -0.00001 0.00000 -0.00511 -0.00482 0.00695 D30 3.12424 -0.00008 0.00000 0.05547 0.05519 -3.10376 D31 -0.02613 -0.00008 0.00000 0.05924 0.05877 0.03264 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.13183 -0.00018 0.00000 0.05680 0.05675 -3.09461 D34 -0.01273 -0.00008 0.00000 0.04798 0.04772 0.03499 D35 0.01273 0.00008 0.00000 -0.04798 -0.04772 -0.03499 D36 0.00296 -0.00010 0.00000 0.00883 0.00903 0.01199 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -3.13183 0.00018 0.00000 -0.05680 -0.05675 3.09461 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00296 0.00010 0.00000 -0.00883 -0.00903 -0.01199 D41 -3.12424 0.00008 0.00000 -0.05547 -0.05519 3.10376 D42 0.02613 0.00008 0.00000 -0.05924 -0.05877 -0.03264 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.079714 0.001800 NO RMS Displacement 0.025284 0.001200 NO Predicted change in Energy=-7.540361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217234 0.335795 -0.187263 2 6 0 0.831186 0.274411 1.032151 3 6 0 1.554571 1.290498 1.617459 4 6 0 0.990368 -2.542526 3.694057 5 6 0 1.713753 -1.526440 4.279365 6 6 0 2.327705 -1.587824 5.498779 7 1 0 -0.328690 -0.497378 -0.580748 8 1 0 0.737197 -0.641012 1.580306 9 1 0 1.807742 -0.611016 3.731210 10 1 0 2.280730 -2.472976 6.103154 11 1 0 2.873629 -0.754651 5.892264 12 1 0 0.264209 1.220947 -0.791639 13 1 0 2.012890 1.176664 2.576252 14 1 0 1.700135 2.225198 1.111298 15 1 0 0.844804 -3.477226 4.200218 16 1 0 0.532049 -2.428692 2.735264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366629 0.000000 3 C 2.440686 1.377789 0.000000 4 C 4.893579 3.878946 4.395755 0.000000 5 C 5.065398 3.816594 3.878946 1.377789 0.000000 6 C 6.362820 5.065398 4.893579 2.440686 1.366629 7 H 1.071000 2.131293 3.402247 4.918994 5.371335 8 H 2.085381 1.071124 2.097668 2.854434 3.003758 9 H 4.333659 3.003758 2.854434 2.097668 1.071124 10 H 7.191423 5.946797 5.900212 2.733793 2.131573 11 H 6.723552 5.371335 4.918994 3.402247 2.131293 12 H 1.072833 2.131573 2.733793 5.900212 5.946797 13 H 3.401243 2.143533 1.068784 4.015895 3.208870 14 H 2.730402 2.137032 1.072871 5.468602 4.910358 15 H 5.846620 4.910358 5.468602 1.072871 2.137032 16 H 4.035178 3.208870 4.015895 1.068784 2.143533 6 7 8 9 10 6 C 0.000000 7 H 6.723552 0.000000 8 H 4.333659 2.413897 0.000000 9 H 2.085381 4.813547 2.402780 0.000000 10 H 1.072833 7.442218 5.118080 3.052332 0.000000 11 H 1.071000 7.226404 4.813547 2.413897 1.829930 12 H 7.191423 1.829930 3.052332 5.118080 8.077722 13 H 4.035178 4.272243 2.433772 2.138180 5.082386 14 H 5.846620 3.793622 3.059800 3.862594 6.879575 15 H 2.730402 5.754496 3.862594 3.059800 2.586807 16 H 3.401243 3.932783 2.138180 2.433772 3.795067 11 12 13 14 15 11 H 0.000000 12 H 7.442218 0.000000 13 H 3.932783 3.795067 0.000000 14 H 5.754496 2.586807 1.828478 0.000000 15 H 3.793622 6.879575 5.065608 6.541457 0.000000 16 H 4.272243 5.082386 3.900867 5.065608 1.828478 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055235 0.961810 -2.843021 2 6 0 -0.441284 0.900425 -1.623607 3 6 0 0.282101 1.916512 -1.038299 4 6 0 -0.282101 -1.916512 1.038299 5 6 0 0.441284 -0.900425 1.623607 6 6 0 1.055235 -0.961810 2.843021 7 1 0 -1.601160 0.128637 -3.236506 8 1 0 -0.535272 -0.014998 -1.075452 9 1 0 0.535272 0.014998 1.075452 10 1 0 1.008261 -1.846962 3.447396 11 1 0 1.601160 -0.128637 3.236506 12 1 0 -1.008261 1.846962 -3.447396 13 1 0 0.740421 1.802678 -0.079506 14 1 0 0.427666 2.851212 -1.544460 15 1 0 -0.427666 -2.851212 1.544460 16 1 0 -0.740421 -1.802678 0.079506 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6640404 1.0944888 0.9401031 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.3750238262 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.458214442 A.U. after 11 cycles Convg = 0.2265D-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 0.000421006 -0.000069779 -0.000028451 2 6 -0.000923613 0.000656296 -0.000248260 3 6 0.001171037 -0.000943576 -0.000958566 4 6 -0.001171037 0.000943576 0.000958566 5 6 0.000923613 -0.000656296 0.000248260 6 6 -0.000421006 0.000069779 0.000028451 7 1 -0.000103933 -0.000011771 0.000131600 8 1 0.000044538 -0.000618748 0.000382173 9 1 -0.000044538 0.000618748 -0.000382173 10 1 0.000020924 -0.000053416 0.000256649 11 1 0.000103933 0.000011771 -0.000131600 12 1 -0.000020924 0.000053416 -0.000256649 13 1 -0.000072630 0.000407647 0.000192151 14 1 -0.000460493 0.000479712 0.000723569 15 1 0.000460493 -0.000479712 -0.000723569 16 1 0.000072630 -0.000407647 -0.000192151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171037 RMS 0.000520867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000720476 RMS 0.000179595 Search for a saddle point. Step number 66 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 66 Eigenvalues --- -0.00120 0.00108 0.00230 0.00388 0.00749 Eigenvalues --- 0.00759 0.00982 0.01276 0.01429 0.01708 Eigenvalues --- 0.01903 0.02353 0.02576 0.02614 0.03522 Eigenvalues --- 0.07926 0.08923 0.14434 0.15779 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16010 0.16432 Eigenvalues --- 0.19842 0.21214 0.21448 0.34281 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34490 Eigenvalues --- 0.34599 0.34711 0.38660 0.44446 0.48750 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00468 -0.00014 0.00040 0.00228 0.00105 R6 R7 R8 R9 R10 1 0.21173 0.00108 0.00063 0.00228 0.00063 R11 R12 R13 R14 R15 1 0.00108 0.00468 0.00105 0.00040 -0.00014 R16 A1 A2 A3 A4 1 -0.22714 -0.00046 -0.00129 0.00174 -0.00658 A5 A6 A7 A8 A9 1 -0.00212 0.00877 -0.05942 0.00673 -0.02598 A10 A11 A12 A13 A14 1 0.06919 0.15439 0.01846 -0.05942 0.15439 A15 A16 A17 A18 A19 1 0.06919 -0.02598 0.00673 0.01846 -0.00658 A20 A21 A22 A23 A24 1 0.00877 -0.00212 -0.00129 -0.00046 0.00174 A25 A26 A27 A28 A29 1 0.03763 -0.03590 0.03346 0.03763 0.03346 A30 D1 D2 D3 D4 1 -0.03590 0.03267 0.04860 0.03902 0.05495 D5 D6 D7 D8 D9 1 -0.12192 0.06233 0.02770 -0.13784 0.04641 D10 D11 D12 D13 D14 1 0.01178 0.00000 0.08832 -0.17566 0.17566 D15 D16 D17 D18 D19 1 0.26398 0.00000 -0.08832 0.00000 -0.26398 D20 D21 D22 D23 D24 1 0.12192 0.13784 -0.02770 -0.01178 -0.06233 D25 D26 D27 D28 D29 1 -0.04641 -0.03902 -0.03267 -0.05495 -0.04860 D30 D31 D32 D33 D34 1 0.25428 0.27020 0.00000 0.27448 0.19552 D35 D36 D37 D38 D39 1 -0.19552 0.07896 0.00000 -0.27448 0.00000 D40 D41 D42 1 -0.07896 -0.25428 -0.27020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03974 0.00468 0.00007 -0.00120 2 R2 0.00102 -0.00014 0.00013 0.00108 3 R3 0.00056 0.00040 0.00000 0.00230 4 R4 -0.03726 0.00228 0.00000 0.00388 5 R5 -0.00096 0.00105 0.00003 0.00749 6 R6 0.68330 0.21173 0.00000 0.00759 7 R7 -0.00319 0.00108 0.00000 0.00982 8 R8 -0.00245 0.00063 0.00000 0.01276 9 R9 -0.03726 0.00228 -0.00010 0.01429 10 R10 -0.00245 0.00063 0.00000 0.01708 11 R11 -0.00319 0.00108 -0.00015 0.01903 12 R12 -0.03974 0.00468 0.00000 0.02353 13 R13 -0.00096 0.00105 0.00014 0.02576 14 R14 0.00056 0.00040 0.00018 0.02614 15 R15 0.00102 -0.00014 0.00026 0.03522 16 R16 -0.52174 -0.22714 0.00090 0.07926 17 A1 0.02488 -0.00046 0.00000 0.08923 18 A2 -0.03450 -0.00129 0.00043 0.14434 19 A3 0.00958 0.00174 0.00025 0.15779 20 A4 -0.00418 -0.00658 0.00000 0.15997 21 A5 -0.00321 -0.00212 0.00000 0.15998 22 A6 0.00723 0.00877 0.00000 0.15999 23 A7 -0.13575 -0.05942 0.00000 0.16000 24 A8 -0.06813 0.00673 0.00000 0.16010 25 A9 0.10265 -0.02598 -0.00036 0.16432 26 A10 0.06853 0.06919 0.00000 0.19842 27 A11 0.05923 0.15439 0.00000 0.21214 28 A12 -0.03449 0.01846 0.00016 0.21448 29 A13 -0.13575 -0.05942 0.00013 0.34281 30 A14 0.05923 0.15439 -0.00002 0.34431 31 A15 0.06853 0.06919 0.00000 0.34435 32 A16 0.10265 -0.02598 0.00000 0.34435 33 A17 -0.06813 0.00673 0.00000 0.34440 34 A18 -0.03449 0.01846 0.00000 0.34440 35 A19 -0.00418 -0.00658 -0.00029 0.34490 36 A20 0.00723 0.00877 0.00000 0.34599 37 A21 -0.00321 -0.00212 0.00092 0.34711 38 A22 -0.03450 -0.00129 0.00055 0.38660 39 A23 0.02488 -0.00046 0.00005 0.44446 40 A24 0.00958 0.00174 0.00044 0.48750 41 A25 0.11022 0.03763 0.00000 0.49094 42 A26 -0.08432 -0.03590 0.00000 0.49094 43 A27 0.07458 0.03346 0.000001000.00000 44 A28 0.11022 0.03763 0.000001000.00000 45 A29 0.07458 0.03346 0.000001000.00000 46 A30 -0.08432 -0.03590 0.000001000.00000 47 D1 0.03137 0.03267 0.000001000.00000 48 D2 -0.00686 0.04860 0.000001000.00000 49 D3 0.05100 0.03902 0.000001000.00000 50 D4 0.01277 0.05495 0.000001000.00000 51 D5 -0.06633 -0.12192 0.000001000.00000 52 D6 -0.01072 0.06233 0.000001000.00000 53 D7 -0.00967 0.02770 0.000001000.00000 54 D8 -0.02800 -0.13784 0.000001000.00000 55 D9 0.02761 0.04641 0.000001000.00000 56 D10 0.02866 0.01178 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.02009 0.08832 0.000001000.00000 59 D13 -0.05338 -0.17566 0.000001000.00000 60 D14 0.05338 0.17566 0.000001000.00000 61 D15 0.03329 0.26398 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.02009 -0.08832 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.03329 -0.26398 0.000001000.00000 66 D20 0.06633 0.12192 0.000001000.00000 67 D21 0.02800 0.13784 0.000001000.00000 68 D22 0.00967 -0.02770 0.000001000.00000 69 D23 -0.02866 -0.01178 0.000001000.00000 70 D24 0.01072 -0.06233 0.000001000.00000 71 D25 -0.02761 -0.04641 0.000001000.00000 72 D26 -0.05100 -0.03902 0.000001000.00000 73 D27 -0.03137 -0.03267 0.000001000.00000 74 D28 -0.01277 -0.05495 0.000001000.00000 75 D29 0.00686 -0.04860 0.000001000.00000 76 D30 0.12822 0.25428 0.000001000.00000 77 D31 0.08999 0.27020 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10267 0.27448 0.000001000.00000 80 D34 0.08426 0.19552 0.000001000.00000 81 D35 -0.08426 -0.19552 0.000001000.00000 82 D36 0.01841 0.07896 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10267 -0.27448 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01841 -0.07896 0.000001000.00000 87 D41 -0.12822 -0.25428 0.000001000.00000 88 D42 -0.08999 -0.27020 0.000001000.00000 RFO step: Lambda0=3.753155546D-06 Lambda=-3.88614564D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934856 RMS(Int)= 0.00280764 Iteration 2 RMS(Cart)= 0.00006062 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58255 0.00010 0.00000 0.00011 0.00008 2.58264 R2 2.02390 0.00001 0.00000 0.00003 0.00003 2.02393 R3 2.02736 0.00019 0.00000 0.00017 0.00017 2.02753 R4 2.60364 0.00039 0.00000 0.00085 0.00085 2.60450 R5 2.02413 0.00072 0.00000 0.00207 0.00207 2.02620 R6 8.30677 0.00001 0.00000 -0.02815 -0.02817 8.27860 R7 2.01971 0.00010 0.00000 0.00035 0.00035 2.02006 R8 2.02743 0.00001 0.00000 -0.00020 -0.00020 2.02723 R9 2.60364 0.00039 0.00000 0.00085 0.00085 2.60450 R10 2.02743 0.00001 0.00000 -0.00020 -0.00020 2.02723 R11 2.01971 0.00010 0.00000 0.00035 0.00035 2.02006 R12 2.58255 0.00010 0.00000 0.00011 0.00008 2.58264 R13 2.02413 0.00072 0.00000 0.00207 0.00207 2.02620 R14 2.02736 0.00019 0.00000 0.00017 0.00017 2.02753 R15 2.02390 0.00001 0.00000 0.00003 0.00003 2.02393 R16 12.02399 -0.00009 0.00000 -0.01713 -0.01710 12.00688 A1 2.11984 -0.00011 0.00000 0.00021 0.00020 2.12004 A2 2.11771 0.00014 0.00000 0.00062 0.00065 2.11836 A3 2.04563 -0.00004 0.00000 -0.00084 -0.00087 2.04476 A4 2.19173 0.00008 0.00000 0.00072 0.00072 2.19245 A5 2.04384 0.00003 0.00000 0.00060 0.00060 2.04444 A6 2.04760 -0.00011 0.00000 -0.00130 -0.00131 2.04630 A7 1.03588 -0.00007 0.00000 0.00009 0.00014 1.03603 A8 2.12668 0.00025 0.00000 0.00155 0.00149 2.12818 A9 2.10984 -0.00011 0.00000 0.00213 0.00221 2.11205 A10 1.09097 0.00032 0.00000 0.00122 0.00120 1.09216 A11 3.13420 0.00032 0.00000 -0.00348 -0.00349 3.13071 A12 2.04636 -0.00013 0.00000 -0.00343 -0.00350 2.04286 A13 1.03588 -0.00007 0.00000 0.00009 0.00014 1.03603 A14 3.13420 0.00032 0.00000 -0.00348 -0.00349 3.13071 A15 1.09097 0.00032 0.00000 0.00122 0.00120 1.09216 A16 2.10984 -0.00011 0.00000 0.00213 0.00221 2.11205 A17 2.12668 0.00025 0.00000 0.00155 0.00149 2.12818 A18 2.04636 -0.00013 0.00000 -0.00343 -0.00350 2.04286 A19 2.19173 0.00008 0.00000 0.00072 0.00072 2.19245 A20 2.04760 -0.00011 0.00000 -0.00130 -0.00131 2.04630 A21 2.04384 0.00003 0.00000 0.00060 0.00060 2.04444 A22 2.11771 0.00014 0.00000 0.00062 0.00065 2.11836 A23 2.11984 -0.00011 0.00000 0.00021 0.00020 2.12004 A24 2.04563 -0.00004 0.00000 -0.00084 -0.00087 2.04476 A25 0.28394 0.00001 0.00000 -0.00182 -0.00173 0.28220 A26 1.83610 -0.00012 0.00000 0.00177 0.00176 1.83786 A27 2.40140 0.00016 0.00000 -0.00078 -0.00084 2.40055 A28 0.28394 0.00001 0.00000 -0.00182 -0.00173 0.28220 A29 2.40140 0.00016 0.00000 -0.00078 -0.00084 2.40055 A30 1.83610 -0.00012 0.00000 0.00177 0.00176 1.83786 D1 3.13984 0.00004 0.00000 -0.00548 -0.00549 3.13435 D2 -0.00695 0.00011 0.00000 -0.00250 -0.00251 -0.00946 D3 0.00074 0.00000 0.00000 -0.00004 -0.00002 0.00072 D4 3.13714 0.00007 0.00000 0.00295 0.00297 3.14010 D5 3.12376 0.00002 0.00000 0.01513 0.01507 3.13884 D6 -3.13933 -0.00011 0.00000 0.00051 0.00048 -3.13885 D7 -0.02497 0.00034 0.00000 0.01198 0.01203 -0.01294 D8 -0.01263 -0.00004 0.00000 0.01213 0.01209 -0.00054 D9 0.00747 -0.00018 0.00000 -0.00248 -0.00251 0.00496 D10 3.12183 0.00027 0.00000 0.00898 0.00904 3.13087 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.97683 0.00007 0.00000 0.04640 0.04638 -0.93045 D13 -0.01924 0.00014 0.00000 0.01403 0.01398 -0.00526 D14 0.01924 -0.00014 0.00000 -0.01403 -0.01398 0.00526 D15 2.18401 -0.00006 0.00000 0.03237 0.03239 2.21640 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.97683 -0.00007 0.00000 -0.04640 -0.04638 0.93045 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -2.18401 0.00006 0.00000 -0.03237 -0.03239 -2.21640 D20 -3.12376 -0.00002 0.00000 -0.01513 -0.01507 -3.13884 D21 0.01263 0.00004 0.00000 -0.01213 -0.01209 0.00054 D22 0.02497 -0.00034 0.00000 -0.01198 -0.01203 0.01294 D23 -3.12183 -0.00027 0.00000 -0.00898 -0.00904 -3.13087 D24 3.13933 0.00011 0.00000 -0.00051 -0.00048 3.13885 D25 -0.00747 0.00018 0.00000 0.00248 0.00251 -0.00496 D26 -0.00074 0.00000 0.00000 0.00004 0.00002 -0.00072 D27 -3.13984 -0.00004 0.00000 0.00548 0.00549 -3.13435 D28 -3.13714 -0.00007 0.00000 -0.00295 -0.00297 -3.14010 D29 0.00695 -0.00011 0.00000 0.00250 0.00251 0.00946 D30 -3.10376 -0.00005 0.00000 -0.03195 -0.03196 -3.13572 D31 0.03264 0.00001 0.00000 -0.02896 -0.02898 0.00366 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.09461 -0.00007 0.00000 -0.04049 -0.04048 -3.13508 D34 0.03499 -0.00008 0.00000 -0.02338 -0.02339 0.01160 D35 -0.03499 0.00008 0.00000 0.02338 0.02339 -0.01160 D36 0.01199 0.00002 0.00000 -0.01711 -0.01708 -0.00509 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 3.09461 0.00007 0.00000 0.04049 0.04048 3.13508 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.01199 -0.00002 0.00000 0.01711 0.01708 0.00509 D41 3.10376 0.00005 0.00000 0.03195 0.03196 3.13572 D42 -0.03264 -0.00001 0.00000 0.02896 0.02898 -0.00366 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.030567 0.001800 NO RMS Displacement 0.009331 0.001200 NO Predicted change in Energy=-1.785181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217046 0.332245 -0.183329 2 6 0 0.823880 0.272729 1.039785 3 6 0 1.553977 1.285418 1.623707 4 6 0 0.990962 -2.537447 3.687809 5 6 0 1.721059 -1.524758 4.271731 6 6 0 2.327893 -1.584274 5.494845 7 1 0 -0.330388 -0.499891 -0.576959 8 1 0 0.721022 -0.640050 1.592873 9 1 0 1.823917 -0.611978 3.718643 10 1 0 2.269815 -2.464943 6.104935 11 1 0 2.875327 -0.752137 5.888475 12 1 0 0.275123 1.212915 -0.793419 13 1 0 2.006810 1.173887 2.585577 14 1 0 1.703393 2.220535 1.119666 15 1 0 0.841546 -3.472564 4.191850 16 1 0 0.538129 -2.425916 2.725939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366674 0.000000 3 C 2.441577 1.378240 0.000000 4 C 4.880552 3.864846 4.380845 0.000000 5 C 5.055499 3.805438 3.864846 1.378240 0.000000 6 C 6.353769 5.055499 4.880552 2.441577 1.366674 7 H 1.071018 2.131464 3.403100 4.907733 5.363635 8 H 2.086682 1.072218 2.098141 2.839320 2.993169 9 H 4.324231 2.993169 2.839320 2.098141 1.072218 10 H 7.181948 5.936440 5.887193 2.735547 2.132069 11 H 6.716334 5.363635 4.907733 3.403100 2.131464 12 H 1.072922 2.132069 2.735547 5.887193 5.936440 13 H 3.402713 2.144967 1.068968 4.002607 3.194910 14 H 2.733617 2.138661 1.072765 5.453559 4.895206 15 H 5.831703 4.895206 5.453559 1.072765 2.138661 16 H 4.021739 3.194910 4.002607 1.068968 2.144967 6 7 8 9 10 6 C 0.000000 7 H 6.716334 0.000000 8 H 4.324231 2.415218 0.000000 9 H 2.086682 4.806848 2.395008 0.000000 10 H 1.072922 7.434392 5.107612 3.053963 0.000000 11 H 1.071018 7.220946 4.806848 2.415218 1.829536 12 H 7.181948 1.829536 3.053963 5.107612 8.068006 13 H 4.021739 4.273835 2.434970 2.122876 5.069135 14 H 5.831703 3.796777 3.061360 3.846081 6.864943 15 H 2.733617 5.740361 3.846081 3.061360 2.591360 16 H 3.402713 3.920845 2.122876 2.434970 3.797088 11 12 13 14 15 11 H 0.000000 12 H 7.434392 0.000000 13 H 3.920845 3.797088 0.000000 14 H 5.740361 2.591360 1.826590 0.000000 15 H 3.796777 6.864943 5.052470 6.526290 0.000000 16 H 4.273835 5.069135 3.890412 5.052470 1.826590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055424 0.958260 -2.839087 2 6 0 -0.448590 0.898743 -1.615973 3 6 0 0.281507 1.911433 -1.032051 4 6 0 -0.281507 -1.911433 1.032051 5 6 0 0.448590 -0.898743 1.615973 6 6 0 1.055424 -0.958260 2.839087 7 1 0 -1.602858 0.126123 -3.232717 8 1 0 -0.551447 -0.014036 -1.062885 9 1 0 0.551447 0.014036 1.062885 10 1 0 0.997346 -1.838929 3.449177 11 1 0 1.602858 -0.126123 3.232717 12 1 0 -0.997346 1.838929 -3.449177 13 1 0 0.734340 1.799901 -0.070181 14 1 0 0.430923 2.846549 -1.536092 15 1 0 -0.430923 -2.846549 1.536092 16 1 0 -0.734340 -1.799901 0.070181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6708319 1.0997058 0.9440739 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.5151961441 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.458235554 A.U. after 10 cycles Convg = 0.2785D-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 0.000650954 -0.000096717 -0.000060933 2 6 -0.000459367 0.000192828 0.000171694 3 6 0.000563256 -0.000662256 -0.000506908 4 6 -0.000563256 0.000662256 0.000506908 5 6 0.000459367 -0.000192828 -0.000171694 6 6 -0.000650954 0.000096717 0.000060933 7 1 -0.000205133 0.000003209 0.000257336 8 1 0.000013027 0.000190441 -0.000205764 9 1 -0.000013027 -0.000190441 0.000205764 10 1 0.000093109 -0.000097225 0.000078667 11 1 0.000205133 -0.000003209 -0.000257336 12 1 -0.000093109 0.000097225 -0.000078667 13 1 -0.000232542 0.000176110 0.000022864 14 1 -0.000279152 0.000291845 0.000203348 15 1 0.000279152 -0.000291845 -0.000203348 16 1 0.000232542 -0.000176110 -0.000022864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662256 RMS 0.000304737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280603 RMS 0.000117043 Search for a saddle point. Step number 67 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 63 64 65 66 67 Eigenvalues --- -0.00123 0.00107 0.00230 0.00390 0.00723 Eigenvalues --- 0.00760 0.00983 0.01275 0.01438 0.01709 Eigenvalues --- 0.01895 0.02353 0.02575 0.02613 0.03520 Eigenvalues --- 0.08127 0.09252 0.14420 0.15780 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16433 Eigenvalues --- 0.19851 0.21249 0.21479 0.34281 0.34431 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34493 Eigenvalues --- 0.34599 0.34717 0.38652 0.44445 0.48748 Eigenvalues --- 0.49094 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00436 -0.00017 0.00028 0.00184 0.00030 R6 R7 R8 R9 R10 1 0.24554 0.00088 0.00088 0.00184 0.00088 R11 R12 R13 R14 R15 1 0.00088 0.00436 0.00030 0.00028 -0.00017 R16 A1 A2 A3 A4 1 -0.21987 -0.00092 -0.00158 0.00250 -0.00618 A5 A6 A7 A8 A9 1 -0.00298 0.00919 -0.06221 0.00736 -0.02849 A10 A11 A12 A13 A14 1 0.07040 0.15369 0.02064 -0.06221 0.15369 A15 A16 A17 A18 A19 1 0.07040 -0.02849 0.00736 0.02064 -0.00618 A20 A21 A22 A23 A24 1 0.00919 -0.00298 -0.00158 -0.00092 0.00250 A25 A26 A27 A28 A29 1 0.03943 -0.03962 0.03744 0.03943 0.03744 A30 D1 D2 D3 D4 1 -0.03962 0.03567 0.05045 0.03566 0.05043 D5 D6 D7 D8 D9 1 -0.12308 0.05952 0.02130 -0.13785 0.04475 D10 D11 D12 D13 D14 1 0.00653 0.00000 0.05455 -0.17436 0.17436 D15 D16 D17 D18 D19 1 0.22891 0.00000 -0.05455 0.00000 -0.22891 D20 D21 D22 D23 D24 1 0.12308 0.13785 -0.02130 -0.00653 -0.05952 D25 D26 D27 D28 D29 1 -0.04475 -0.03566 -0.03567 -0.05043 -0.05045 D30 D31 D32 D33 D34 1 0.26146 0.27623 0.00000 0.28587 0.19953 D35 D36 D37 D38 D39 1 -0.19953 0.08633 0.00000 -0.28587 0.00000 D40 D41 D42 1 -0.08633 -0.26146 -0.27623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03599 0.00436 -0.00002 -0.00123 2 R2 0.00098 -0.00017 0.00009 0.00107 3 R3 0.00053 0.00028 0.00000 0.00230 4 R4 -0.03867 0.00184 0.00000 0.00390 5 R5 -0.00094 0.00030 0.00009 0.00723 6 R6 0.68401 0.24554 0.00000 0.00760 7 R7 -0.00321 0.00088 0.00000 0.00983 8 R8 -0.00248 0.00088 0.00000 0.01275 9 R9 -0.03867 0.00184 0.00011 0.01438 10 R10 -0.00248 0.00088 0.00000 0.01709 11 R11 -0.00321 0.00088 -0.00009 0.01895 12 R12 -0.03599 0.00436 0.00000 0.02353 13 R13 -0.00094 0.00030 -0.00005 0.02575 14 R14 0.00053 0.00028 0.00019 0.02613 15 R15 0.00098 -0.00017 0.00032 0.03520 16 R16 -0.51847 -0.21987 0.00050 0.08127 17 A1 0.02647 -0.00092 0.00000 0.09252 18 A2 -0.03551 -0.00158 0.00030 0.14420 19 A3 0.00893 0.00250 0.00019 0.15780 20 A4 0.00096 -0.00618 0.00000 0.16000 21 A5 -0.00544 -0.00298 0.00000 0.16000 22 A6 0.00441 0.00919 0.00000 0.16000 23 A7 -0.13553 -0.06221 0.00000 0.16000 24 A8 -0.06833 0.00736 0.00013 0.16011 25 A9 0.09995 -0.02849 0.00012 0.16433 26 A10 0.06745 0.07040 0.00000 0.19851 27 A11 0.05969 0.15369 0.00000 0.21249 28 A12 -0.03161 0.02064 0.00008 0.21479 29 A13 -0.13553 -0.06221 -0.00007 0.34281 30 A14 0.05969 0.15369 0.00006 0.34431 31 A15 0.06745 0.07040 0.00000 0.34435 32 A16 0.09995 -0.02849 0.00000 0.34435 33 A17 -0.06833 0.00736 0.00000 0.34440 34 A18 -0.03161 0.02064 0.00000 0.34440 35 A19 0.00096 -0.00618 0.00024 0.34493 36 A20 0.00441 0.00919 0.00000 0.34599 37 A21 -0.00544 -0.00298 -0.00038 0.34717 38 A22 -0.03551 -0.00158 -0.00003 0.38652 39 A23 0.02647 -0.00092 -0.00053 0.44445 40 A24 0.00893 0.00250 -0.00033 0.48748 41 A25 0.11213 0.03943 0.00000 0.49094 42 A26 -0.08533 -0.03962 0.00000 0.49094 43 A27 0.07647 0.03744 0.000001000.00000 44 A28 0.11213 0.03943 0.000001000.00000 45 A29 0.07647 0.03744 0.000001000.00000 46 A30 -0.08533 -0.03962 0.000001000.00000 47 D1 0.03180 0.03567 0.000001000.00000 48 D2 -0.00489 0.05045 0.000001000.00000 49 D3 0.04935 0.03566 0.000001000.00000 50 D4 0.01266 0.05043 0.000001000.00000 51 D5 -0.06237 -0.12308 0.000001000.00000 52 D6 -0.00746 0.05952 0.000001000.00000 53 D7 -0.00727 0.02130 0.000001000.00000 54 D8 -0.02563 -0.13785 0.000001000.00000 55 D9 0.02928 0.04475 0.000001000.00000 56 D10 0.02946 0.00653 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01836 0.05455 0.000001000.00000 59 D13 -0.05254 -0.17436 0.000001000.00000 60 D14 0.05254 0.17436 0.000001000.00000 61 D15 0.03418 0.22891 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01836 -0.05455 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.03418 -0.22891 0.000001000.00000 66 D20 0.06237 0.12308 0.000001000.00000 67 D21 0.02563 0.13785 0.000001000.00000 68 D22 0.00727 -0.02130 0.000001000.00000 69 D23 -0.02946 -0.00653 0.000001000.00000 70 D24 0.00746 -0.05952 0.000001000.00000 71 D25 -0.02928 -0.04475 0.000001000.00000 72 D26 -0.04935 -0.03566 0.000001000.00000 73 D27 -0.03180 -0.03567 0.000001000.00000 74 D28 -0.01266 -0.05043 0.000001000.00000 75 D29 0.00489 -0.05045 0.000001000.00000 76 D30 0.13087 0.26146 0.000001000.00000 77 D31 0.09418 0.27623 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.10378 0.28587 0.000001000.00000 80 D34 0.08714 0.19953 0.000001000.00000 81 D35 -0.08714 -0.19953 0.000001000.00000 82 D36 0.01664 0.08633 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.10378 -0.28587 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01664 -0.08633 0.000001000.00000 87 D41 -0.13087 -0.26146 0.000001000.00000 88 D42 -0.09418 -0.27623 0.000001000.00000 RFO step: Lambda0=2.898018765D-07 Lambda=-2.00252807D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188706 RMS(Int)= 0.00528834 Iteration 2 RMS(Cart)= 0.00166332 RMS(Int)= 0.00222514 Iteration 3 RMS(Cart)= 0.00130958 RMS(Int)= 0.00048759 Iteration 4 RMS(Cart)= 0.00054345 RMS(Int)= 0.00005382 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58264 -0.00028 0.00000 -0.00044 -0.00038 2.58226 R2 2.02393 0.00001 0.00000 -0.00007 -0.00007 2.02386 R3 2.02753 0.00012 0.00000 -0.00048 -0.00048 2.02705 R4 2.60450 -0.00024 0.00000 -0.00038 -0.00036 2.60414 R5 2.02620 -0.00027 0.00000 -0.00118 -0.00118 2.02501 R6 8.27860 0.00020 0.00000 0.01387 0.01392 8.29252 R7 2.02006 -0.00010 0.00000 -0.00028 -0.00028 2.01978 R8 2.02723 0.00012 0.00000 0.00036 0.00036 2.02759 R9 2.60450 -0.00024 0.00000 -0.00038 -0.00036 2.60414 R10 2.02723 0.00012 0.00000 0.00036 0.00036 2.02759 R11 2.02006 -0.00010 0.00000 -0.00028 -0.00028 2.01978 R12 2.58264 -0.00028 0.00000 -0.00044 -0.00038 2.58226 R13 2.02620 -0.00027 0.00000 -0.00118 -0.00118 2.02501 R14 2.02753 0.00012 0.00000 -0.00048 -0.00048 2.02705 R15 2.02393 0.00001 0.00000 -0.00007 -0.00007 2.02386 R16 12.00688 0.00003 0.00000 -0.01290 -0.01297 11.99391 A1 2.12004 -0.00014 0.00000 0.00012 0.00011 2.12015 A2 2.11836 0.00008 0.00000 -0.00071 -0.00070 2.11766 A3 2.04476 0.00005 0.00000 0.00060 0.00060 2.04537 A4 2.19245 -0.00001 0.00000 0.00017 0.00014 2.19260 A5 2.04444 -0.00007 0.00000 -0.00057 -0.00056 2.04388 A6 2.04630 0.00008 0.00000 0.00040 0.00042 2.04671 A7 1.03603 0.00009 0.00000 -0.00322 -0.00326 1.03276 A8 2.12818 0.00014 0.00000 0.00125 0.00130 2.12948 A9 2.11205 -0.00018 0.00000 -0.00087 -0.00107 2.11097 A10 1.09216 0.00005 0.00000 0.00448 0.00457 1.09674 A11 3.13071 0.00015 0.00000 0.00743 0.00746 3.13817 A12 2.04286 0.00004 0.00000 -0.00030 -0.00017 2.04269 A13 1.03603 0.00009 0.00000 -0.00322 -0.00326 1.03276 A14 3.13071 0.00015 0.00000 0.00743 0.00746 3.13817 A15 1.09216 0.00005 0.00000 0.00448 0.00457 1.09674 A16 2.11205 -0.00018 0.00000 -0.00087 -0.00107 2.11097 A17 2.12818 0.00014 0.00000 0.00125 0.00130 2.12948 A18 2.04286 0.00004 0.00000 -0.00030 -0.00017 2.04269 A19 2.19245 -0.00001 0.00000 0.00017 0.00014 2.19260 A20 2.04630 0.00008 0.00000 0.00040 0.00042 2.04671 A21 2.04444 -0.00007 0.00000 -0.00057 -0.00056 2.04388 A22 2.11836 0.00008 0.00000 -0.00071 -0.00070 2.11766 A23 2.12004 -0.00014 0.00000 0.00012 0.00011 2.12015 A24 2.04476 0.00005 0.00000 0.00060 0.00060 2.04537 A25 0.28220 0.00002 0.00000 0.00249 0.00249 0.28469 A26 1.83786 -0.00015 0.00000 -0.00240 -0.00240 1.83546 A27 2.40055 0.00010 0.00000 0.00180 0.00179 2.40234 A28 0.28220 0.00002 0.00000 0.00249 0.00249 0.28469 A29 2.40055 0.00010 0.00000 0.00180 0.00179 2.40234 A30 1.83786 -0.00015 0.00000 -0.00240 -0.00240 1.83546 D1 3.13435 0.00014 0.00000 0.00725 0.00726 -3.14158 D2 -0.00946 0.00013 0.00000 0.00832 0.00831 -0.00115 D3 0.00072 0.00000 0.00000 0.00396 0.00395 0.00467 D4 3.14010 -0.00001 0.00000 0.00503 0.00500 -3.13808 D5 3.13884 0.00001 0.00000 0.00285 0.00288 -3.14147 D6 -3.13885 -0.00013 0.00000 0.00360 0.00361 -3.13524 D7 -0.01294 0.00015 0.00000 0.01009 0.00995 -0.00299 D8 -0.00054 0.00001 0.00000 0.00178 0.00182 0.00128 D9 0.00496 -0.00013 0.00000 0.00253 0.00255 0.00751 D10 3.13087 0.00015 0.00000 0.00902 0.00889 3.13976 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.93045 0.00007 0.00000 0.03643 0.03644 -0.89401 D13 -0.00526 0.00014 0.00000 -0.00070 -0.00068 -0.00593 D14 0.00526 -0.00014 0.00000 0.00070 0.00068 0.00593 D15 2.21640 -0.00006 0.00000 0.03713 0.03712 2.25352 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.93045 -0.00007 0.00000 -0.03643 -0.03644 0.89401 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -2.21640 0.00006 0.00000 -0.03713 -0.03712 -2.25352 D20 -3.13884 -0.00001 0.00000 -0.00285 -0.00288 3.14147 D21 0.00054 -0.00001 0.00000 -0.00178 -0.00182 -0.00128 D22 0.01294 -0.00015 0.00000 -0.01009 -0.00995 0.00299 D23 -3.13087 -0.00015 0.00000 -0.00902 -0.00889 -3.13976 D24 3.13885 0.00013 0.00000 -0.00360 -0.00361 3.13524 D25 -0.00496 0.00013 0.00000 -0.00253 -0.00255 -0.00751 D26 -0.00072 0.00000 0.00000 -0.00396 -0.00395 -0.00467 D27 -3.13435 -0.00014 0.00000 -0.00725 -0.00726 3.14158 D28 -3.14010 0.00001 0.00000 -0.00503 -0.00500 3.13808 D29 0.00946 -0.00013 0.00000 -0.00832 -0.00831 0.00115 D30 -3.13572 -0.00002 0.00000 -0.00612 -0.00613 3.14133 D31 0.00366 -0.00002 0.00000 -0.00505 -0.00508 -0.00142 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.13508 -0.00002 0.00000 -0.01274 -0.01277 3.13534 D34 0.01160 -0.00013 0.00000 -0.01183 -0.01184 -0.00024 D35 -0.01160 0.00013 0.00000 0.01183 0.01184 0.00024 D36 -0.00509 0.00012 0.00000 -0.00091 -0.00092 -0.00601 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.13508 0.00002 0.00000 0.01274 0.01277 -3.13534 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00509 -0.00012 0.00000 0.00091 0.00092 0.00601 D41 3.13572 0.00002 0.00000 0.00612 0.00613 -3.14133 D42 -0.00366 0.00002 0.00000 0.00505 0.00508 0.00142 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.014575 0.001800 NO RMS Displacement 0.005403 0.001200 NO Predicted change in Energy=-1.015152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219600 0.330805 -0.180923 2 6 0 0.825510 0.275233 1.042612 3 6 0 1.555734 1.289290 1.623542 4 6 0 0.989204 -2.541319 3.687974 5 6 0 1.719429 -1.527261 4.268904 6 6 0 2.325338 -1.582833 5.492439 7 1 0 -0.333578 -0.499977 -0.569246 8 1 0 0.722337 -0.635606 1.597623 9 1 0 1.822602 -0.616423 3.713892 10 1 0 2.262952 -2.460171 6.106444 11 1 0 2.878516 -0.752051 5.880762 12 1 0 0.281987 1.208143 -0.794928 13 1 0 2.010976 1.180891 2.584472 14 1 0 1.697883 2.225663 1.119323 15 1 0 0.847056 -3.477691 4.192193 16 1 0 0.533963 -2.432920 2.727044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366474 0.000000 3 C 2.441320 1.378050 0.000000 4 C 4.879523 3.867518 4.388211 0.000000 5 C 5.050035 3.802241 3.867518 1.378050 0.000000 6 C 6.346903 5.050035 4.879523 2.441320 1.366474 7 H 1.070981 2.131319 3.402837 4.903136 5.355170 8 H 2.085646 1.071592 2.097724 2.841219 2.987471 9 H 4.316994 2.987471 2.841219 2.097724 1.071592 10 H 7.176059 5.932206 5.886852 2.734596 2.131265 11 H 6.707193 5.355170 4.903136 3.402837 2.131319 12 H 1.072668 2.131265 2.734596 5.886852 5.932206 13 H 3.402805 2.145432 1.068822 4.014546 3.202562 14 H 2.732480 2.138013 1.072957 5.461163 4.899466 15 H 5.832880 4.899466 5.461163 1.072957 2.138013 16 H 4.024086 3.202562 4.014546 1.068822 2.145432 6 7 8 9 10 6 C 0.000000 7 H 6.707193 0.000000 8 H 4.316994 2.414265 0.000000 9 H 2.085646 4.796659 2.385277 0.000000 10 H 1.072668 7.426248 5.102156 3.052478 0.000000 11 H 1.070981 7.209971 4.796659 2.414265 1.829625 12 H 7.176059 1.829625 3.052478 5.102156 8.062858 13 H 4.024086 4.274130 2.436005 2.131059 5.071993 14 H 5.832880 3.795683 3.060607 3.850298 6.866420 15 H 2.732480 5.738639 3.850298 3.060607 2.589299 16 H 3.402805 3.918472 2.131059 2.436005 3.796115 11 12 13 14 15 11 H 0.000000 12 H 7.426248 0.000000 13 H 3.918472 3.796115 0.000000 14 H 5.738639 2.589299 1.826537 0.000000 15 H 3.795683 6.866420 5.063780 6.534117 0.000000 16 H 4.274130 5.071993 3.906600 5.063780 1.826537 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052869 0.956819 -2.836681 2 6 0 -0.446960 0.901247 -1.613146 3 6 0 0.283265 1.915304 -1.032216 4 6 0 -0.283265 -1.915304 1.032216 5 6 0 0.446960 -0.901247 1.613146 6 6 0 1.052869 -0.956819 2.836681 7 1 0 -1.606047 0.126037 -3.225004 8 1 0 -0.550132 -0.009591 -1.058135 9 1 0 0.550132 0.009591 1.058135 10 1 0 0.990483 -1.834157 3.450686 11 1 0 1.606047 -0.126037 3.225004 12 1 0 -0.990483 1.834157 -3.450686 13 1 0 0.738506 1.806905 -0.071286 14 1 0 0.425414 2.851677 -1.536435 15 1 0 -0.425414 -2.851677 1.536435 16 1 0 -0.738506 -1.806905 0.071286 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6488275 1.1010535 0.9446232 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.5351613485 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.458244941 A.U. after 10 cycles Convg = 0.2994D-08 -V/T = 2.0018 S**2 = 0.0000